==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-AUG-00 1FJT . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR A.C.ENGLISH,C.R.GROOM,R.E.HUBBARD . 318 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12663.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 219 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 10.7 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 0 0.0 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 . 16 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 33.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.5 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 0 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 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 0 0 PARALLEL BRIDGES PER LADDER . 1 5 2 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 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 I 0 0 80 0, 0.0 2,-0.5 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 146.5 8.2 52.1 -0.0 2 2 A T + 0 0 137 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.847 360.0 103.0 -94.8 124.1 6.3 55.3 0.6 3 3 A G - 0 0 36 -2,-0.5 2,-0.4 23,-0.0 22,-0.2 -0.933 68.9 -52.0-169.4-152.8 6.4 56.5 4.2 4 4 A T E -A 24 0A 94 20,-2.3 20,-3.9 -2,-0.3 2,-0.2 -0.855 47.8-122.1-111.5 132.1 7.9 58.9 6.6 5 5 A S E +A 23 0A 71 -2,-0.4 2,-0.3 18,-0.2 18,-0.2 -0.507 45.0 153.8 -73.1 135.6 11.7 59.5 7.0 6 6 A T E -A 22 0A 52 16,-2.3 16,-2.5 -2,-0.2 2,-0.4 -0.860 39.5-108.5-150.6-177.3 13.1 58.8 10.4 7 7 A V E -A 21 0A 78 -2,-0.3 14,-0.2 14,-0.2 2,-0.2 -0.990 28.8-177.0-126.9 126.6 16.2 57.8 12.1 8 8 A G E -A 20 0A 4 12,-3.1 12,-2.3 -2,-0.4 2,-0.4 -0.522 16.1-133.6-114.5 178.6 16.9 54.5 13.8 9 9 A V E +Ab 19 61A 31 51,-1.6 53,-3.5 10,-0.3 2,-0.3 -0.981 31.1 145.5-136.5 142.4 19.9 53.2 15.8 10 10 A G E -Ab 18 62A 0 8,-2.5 8,-2.8 -2,-0.4 2,-0.4 -0.934 41.2 -97.6-155.0-166.5 21.8 49.9 15.6 11 11 A R E -A 17 0A 112 51,-2.1 6,-0.2 -2,-0.3 60,-0.2 -0.988 31.6-140.7-129.2 134.7 25.1 48.2 16.0 12 12 A G > - 0 0 4 4,-2.6 3,-2.5 -2,-0.4 56,-0.2 -0.091 40.0 -80.9 -85.8-178.1 27.4 47.3 13.1 13 13 A V T 3 S+ 0 0 29 55,-0.5 55,-0.1 1,-0.3 122,-0.1 0.885 128.7 49.6 -52.8 -41.6 29.6 44.2 12.5 14 14 A L T 3 S- 0 0 76 54,-0.1 -1,-0.3 121,-0.1 -2,-0.0 0.310 121.3-103.5 -84.0 9.3 32.4 45.4 14.7 15 15 A G S < S+ 0 0 45 -3,-2.5 2,-0.2 1,-0.3 -2,-0.1 0.455 74.6 140.4 87.1 -6.1 30.0 46.2 17.6 16 16 A D - 0 0 52 1,-0.0 -4,-2.6 -5,-0.0 2,-0.3 -0.543 49.8-126.9 -75.5 140.8 30.1 50.1 17.1 17 17 A Q E +A 11 0A 133 -6,-0.2 2,-0.3 -2,-0.2 -6,-0.3 -0.734 35.6 168.6 -88.0 139.3 26.7 51.9 17.6 18 18 A K E -A 10 0A 15 -8,-2.8 -8,-2.5 -2,-0.3 2,-0.3 -0.990 34.2-118.3-150.8 157.1 25.5 54.2 14.8 19 19 A N E -A 9 0A 104 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.3 -0.713 32.4-167.9 -88.2 141.2 22.4 56.1 13.6 20 20 A I E -A 8 0A 4 -12,-2.3 -12,-3.1 -2,-0.3 2,-0.4 -0.993 25.1-113.1-133.7 149.9 20.9 55.1 10.3 21 21 A N E +A 7 0A 42 -2,-0.4 2,-0.2 -14,-0.2 -14,-0.2 -0.635 44.8 172.3 -82.8 121.3 18.3 56.7 8.0 22 22 A T E -A 6 0A 2 -16,-2.5 -16,-2.3 -2,-0.4 2,-0.4 -0.722 27.5-129.4-127.7 172.0 15.1 54.6 7.9 23 23 A T E -AC 5 29A 0 6,-1.8 6,-2.9 -2,-0.2 2,-0.6 -0.999 18.0-144.6-128.5 134.8 11.6 54.9 6.5 24 24 A Y E +AC 4 28A 96 -20,-3.9 -20,-2.3 -2,-0.4 4,-0.2 -0.853 39.1 136.9-108.6 130.8 8.5 54.2 8.4 25 25 A S S S- 0 0 47 2,-2.9 2,-2.5 -2,-0.6 -2,-0.0 -0.683 94.2 -47.7-160.3 75.9 5.3 52.7 7.0 26 26 A T S S+ 0 0 116 -2,-0.2 2,-0.2 32,-0.0 -2,-0.1 -0.404 140.6 37.3 84.1 -63.5 3.9 50.1 9.4 27 27 A Y S S- 0 0 116 -2,-2.5 -2,-2.9 -4,-0.1 2,-0.5 -0.643 94.7-111.8-100.6 175.2 7.4 48.6 9.7 28 28 A Y E -CD 24 57A 55 29,-3.5 29,-2.8 -4,-0.2 2,-0.3 -0.911 40.1-161.9-103.7 120.9 10.7 50.6 9.8 29 29 A Y E -CD 23 56A 42 -6,-2.9 2,-2.0 -2,-0.5 -6,-1.8 -0.854 29.1-113.4-103.6 153.7 12.6 49.9 6.6 30 30 A L S S+ 0 0 0 25,-2.2 11,-2.1 -2,-0.3 2,-0.4 -0.546 71.7 128.0 -84.9 88.4 16.2 50.3 5.7 31 31 A Q E -E 40 0B 8 -2,-2.0 2,-0.7 9,-0.2 9,-0.2 -0.960 44.4-159.4-145.9 114.8 15.5 53.0 3.1 32 32 A D E +E 39 0B 2 7,-3.0 7,-1.9 -2,-0.4 3,-0.5 -0.900 10.9 179.8-100.7 113.0 17.3 56.3 3.3 33 33 A N + 0 0 61 -2,-0.7 -1,-0.1 -11,-0.3 3,-0.1 0.386 66.8 80.0 -93.7 1.7 15.5 59.0 1.5 34 34 A T S S+ 0 0 85 1,-0.2 2,-0.5 5,-0.1 -1,-0.2 0.491 84.8 63.9 -84.8 -10.6 18.0 61.8 2.3 35 35 A R S > S- 0 0 48 -3,-0.5 3,-2.1 1,-0.1 -1,-0.2 -0.906 111.8 -63.7-124.3 116.7 20.5 60.8 -0.4 36 36 A G T 3 S- 0 0 28 -2,-0.5 62,-0.1 1,-0.3 3,-0.1 -0.241 112.5 -20.2 51.8-139.3 19.6 61.0 -4.1 37 37 A D T 3 S- 0 0 112 60,-1.7 -1,-0.3 1,-0.2 62,-0.2 0.342 119.3 -81.7 -82.1 12.5 16.8 58.6 -5.1 38 38 A G < - 0 0 2 -3,-2.1 62,-2.4 60,-0.2 2,-0.5 -0.093 27.5-106.9 113.7 155.5 17.5 56.6 -2.0 39 39 A I E -Ef 32 100B 0 -7,-1.9 -7,-3.0 60,-0.2 2,-0.4 -0.985 37.7-170.9-121.2 125.9 19.7 53.9 -0.4 40 40 A F E -Ef 31 101B 22 60,-2.6 62,-1.9 -2,-0.5 2,-0.4 -0.993 7.3-161.6-124.8 126.3 17.9 50.6 -0.0 41 41 A T E - f 0 102B 0 -11,-2.1 14,-2.9 -2,-0.4 -11,-0.3 -0.954 10.8-164.1-117.7 133.2 19.2 47.6 1.9 42 42 A Y E -Gf 54 103B 26 60,-3.2 62,-2.4 -2,-0.4 2,-0.6 -0.789 20.2-129.2-120.5 155.4 17.8 44.1 1.4 43 43 A D E -Gf 53 104B 22 10,-2.8 10,-2.0 -2,-0.3 62,-0.2 -0.900 15.1-174.8-100.5 112.1 17.8 40.8 3.2 44 44 A A > - 0 0 4 60,-2.7 3,-2.5 -2,-0.6 5,-0.3 0.504 30.3-142.6 -84.7 -5.1 18.9 37.9 0.9 45 45 A K T 3 - 0 0 109 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.801 62.1 -57.2 55.4 39.0 18.2 35.4 3.8 46 46 A Y T 3 S+ 0 0 109 59,-2.6 -1,-0.3 1,-0.3 2,-0.2 0.527 114.7 111.0 71.1 11.5 21.0 33.1 3.0 47 47 A R S < S- 0 0 177 -3,-2.5 60,-2.4 58,-0.3 -1,-0.3 -0.529 70.7-129.6-107.1 179.5 19.8 32.5 -0.6 48 48 A T S S+ 0 0 84 58,-0.2 2,-0.3 -2,-0.2 -3,-0.1 0.359 71.8 110.5-111.8 6.9 21.3 33.6 -3.9 49 49 A T S S- 0 0 96 -5,-0.3 -2,-0.2 2,-0.0 58,-0.1 -0.561 70.7-101.3 -81.4 137.5 18.2 35.1 -5.4 50 50 A L S S- 0 0 57 -2,-0.3 -2,-0.1 1,-0.2 71,-0.0 -0.908 80.5 -1.0-124.9 148.7 18.5 38.9 -5.6 51 51 A P S S- 0 0 45 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.979 77.9-166.3 -84.3 -16.0 17.7 41.3 -4.3 52 52 A G - 0 0 35 -8,-0.1 2,-0.4 51,-0.1 -8,-0.2 -0.782 48.2 -28.0 102.2-151.4 15.7 39.6 -1.6 53 53 A S E -G 43 0B 50 -10,-2.0 -10,-2.8 -2,-0.3 -8,-0.1 -0.852 66.3-105.8-106.7 134.0 13.2 41.6 0.7 54 54 A L E -G 42 0B 30 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.3 -0.368 56.0 -96.7 -55.5 132.7 13.7 45.3 1.5 55 55 A W - 0 0 12 -14,-2.9 -25,-2.2 -25,-0.3 2,-0.4 -0.416 49.2-171.1 -64.8 124.6 14.9 45.1 5.1 56 56 A A E -D 29 0A 45 -2,-0.3 2,-0.4 -27,-0.2 -27,-0.2 -0.907 6.9-178.1-120.3 138.3 12.0 45.6 7.5 57 57 A D E -D 28 0A 20 -29,-2.8 -29,-3.5 -2,-0.4 3,-0.1 -0.996 24.4-140.1-140.7 144.4 12.1 46.0 11.2 58 58 A A S S+ 0 0 75 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.791 94.2 19.0 -79.1 -33.1 9.5 46.4 13.9 59 59 A D S S- 0 0 96 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.254 95.1-113.7-125.6 14.6 10.9 49.0 16.3 60 60 A N S S+ 0 0 17 1,-0.2 -51,-1.6 -32,-0.2 2,-0.4 0.695 81.1 115.9 66.3 25.8 13.7 50.9 14.5 61 61 A Q E -b 9 0A 106 -53,-0.2 2,-0.4 -51,-0.0 -2,-0.3 -0.965 46.6-166.6-122.3 121.4 16.4 49.5 16.8 62 62 A F E +b 10 0A 0 -53,-3.5 -51,-2.1 -2,-0.4 9,-0.1 -0.513 42.8 123.1-117.7 70.6 19.0 47.2 15.0 63 63 A F + 0 0 56 -2,-0.4 -1,-0.1 -53,-0.2 2,-0.1 0.358 38.1 111.0-103.7 -0.4 20.9 45.5 17.8 64 64 A A S >> S- 0 0 52 -3,-0.2 3,-1.1 1,-0.1 4,-0.9 -0.469 75.7-123.5 -73.2 150.2 20.3 41.8 16.8 65 65 A S G >4 S+ 0 0 114 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.925 113.8 58.8 -65.6 -32.3 23.4 40.0 15.5 66 66 A Y G 34 S+ 0 0 69 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.779 103.7 54.3 -60.1 -31.1 21.4 39.2 12.3 67 67 A D G <> S+ 0 0 16 -3,-1.1 4,-2.5 1,-0.2 3,-0.5 0.693 84.4 87.0 -73.2 -23.6 21.0 43.0 11.8 68 68 A A H S+ 0 0 4 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.869 113.2 51.8 -64.0 -33.6 25.7 43.5 8.3 70 70 A A H > S+ 0 0 0 -3,-0.5 4,-2.4 -4,-0.4 5,-0.3 0.912 107.0 54.1 -70.6 -41.5 22.6 45.3 7.1 71 71 A V H X S+ 0 0 0 -4,-2.5 4,-2.8 -60,-0.2 -1,-0.2 0.935 113.6 40.2 -53.9 -50.7 23.4 48.3 9.4 72 72 A D H X S+ 0 0 1 -4,-1.9 4,-3.5 2,-0.2 5,-0.3 0.885 113.3 52.8 -73.1 -35.3 26.9 48.7 8.0 73 73 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 -5,-0.2 5,-0.2 0.949 115.3 42.8 -62.3 -43.2 26.0 48.1 4.4 74 74 A H H X S+ 0 0 3 -4,-2.4 4,-1.6 -5,-0.2 -2,-0.2 0.971 119.0 43.4 -67.5 -44.6 23.3 50.8 4.7 75 75 A Y H X S+ 0 0 91 -4,-2.8 4,-2.0 -5,-0.3 -2,-0.2 0.910 114.4 47.9 -72.5 -41.8 25.5 53.2 6.7 76 76 A Y H X S+ 0 0 4 -4,-3.5 4,-2.5 1,-0.2 -1,-0.2 0.822 106.7 56.6 -75.3 -25.1 28.6 52.7 4.6 77 77 A A H X S+ 0 0 2 -4,-2.0 4,-2.3 -5,-0.3 -1,-0.2 0.921 107.7 49.7 -65.6 -40.5 26.8 53.2 1.3 78 78 A G H X S+ 0 0 1 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.925 110.8 49.5 -62.6 -42.5 25.5 56.6 2.7 79 79 A V H X S+ 0 0 15 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.950 111.8 48.1 -63.1 -39.9 29.1 57.6 3.6 80 80 A T H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.897 110.3 52.0 -64.4 -41.5 30.4 56.6 0.2 81 81 A Y H X S+ 0 0 14 -4,-2.3 4,-2.3 1,-0.2 11,-0.3 0.935 110.8 48.5 -60.7 -43.8 27.6 58.5 -1.5 82 82 A D H X S+ 0 0 40 -4,-2.6 4,-3.1 2,-0.2 5,-0.4 0.887 108.2 54.6 -63.0 -42.2 28.6 61.6 0.7 83 83 A Y H X>S+ 0 0 11 -4,-2.4 4,-2.5 1,-0.2 5,-0.7 0.981 111.6 43.3 -57.4 -51.9 32.2 61.2 -0.3 84 84 A Y H X5S+ 0 0 6 -4,-2.5 6,-2.8 1,-0.2 4,-1.0 0.847 118.1 45.7 -63.9 -35.5 31.4 61.3 -4.0 85 85 A K H X5S+ 0 0 88 -4,-2.3 4,-1.2 4,-0.3 -1,-0.2 0.977 120.8 34.6 -70.2 -54.0 29.0 64.2 -3.6 86 86 A N H <5S+ 0 0 90 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.788 127.4 34.3 -73.0 -35.3 31.1 66.4 -1.4 87 87 A V H <5S+ 0 0 58 -4,-2.5 -3,-0.2 -5,-0.4 -1,-0.2 0.842 135.6 18.0 -92.4 -37.5 34.6 65.7 -2.7 88 88 A H H < - 0 0 65 -2,-0.4 6,-2.5 4,-0.2 4,-0.6 -0.856 65.4 -45.5 -96.1 98.4 25.6 62.5 -7.5 92 92 A S T >4 S- 0 0 5 -2,-0.9 3,-1.0 -11,-0.3 7,-0.1 0.098 93.7 -54.7 67.0-167.1 25.6 58.7 -6.9 93 93 A Y T 34 S+ 0 0 19 5,-0.3 58,-0.2 1,-0.3 -1,-0.2 0.809 138.2 44.3 -80.0 -24.2 27.4 56.3 -9.2 94 94 A D T 34 S- 0 0 46 -3,-0.2 -1,-0.3 4,-0.1 -2,-0.2 0.451 108.6-117.6 -94.2 -4.8 25.7 57.3 -12.4 95 95 A G S << S+ 0 0 34 -3,-1.0 -4,-0.2 -4,-0.6 -3,-0.2 0.428 102.7 79.6 81.5 2.1 26.0 61.1 -11.7 96 96 A N S S- 0 0 127 -5,-0.1 -4,-0.2 -6,-0.1 -3,-0.1 -0.004 113.9 -95.5-129.0 29.1 22.2 61.4 -11.8 97 97 A N - 0 0 35 -6,-2.5 -60,-1.7 1,-0.1 -5,-0.2 0.784 52.8-172.4 65.6 34.1 21.4 60.1 -8.2 98 98 A A - 0 0 18 -7,-0.5 -5,-0.3 -62,-0.1 -60,-0.2 -0.297 34.3 -99.3 -54.8 140.7 20.6 56.5 -9.1 99 99 A A - 0 0 17 -62,-0.2 2,-0.5 -63,-0.1 -60,-0.2 -0.298 34.6-135.0 -57.7 139.1 19.2 54.6 -6.1 100 100 A I E -f 39 0B 4 -62,-2.4 -60,-2.6 -3,-0.1 2,-0.4 -0.886 23.9-170.9-104.9 122.6 21.9 52.5 -4.4 101 101 A R E +f 40 0B 93 -2,-0.5 19,-2.8 17,-0.2 2,-0.3 -0.966 8.4 175.5-120.1 142.3 20.8 48.9 -3.5 102 102 A S E -fh 41 120B 1 -62,-1.9 -60,-3.2 -2,-0.4 2,-0.4 -0.997 13.7-158.2-141.8 144.4 22.6 46.3 -1.4 103 103 A S E -fh 42 121B 0 17,-1.8 19,-1.9 -2,-0.3 2,-0.2 -0.952 13.2-167.1-119.5 140.9 21.6 42.9 -0.2 104 104 A V E +f 43 0B 0 -62,-2.4 -60,-2.7 -2,-0.4 -59,-0.3 -0.667 64.2 44.6-120.8 176.5 23.3 41.2 2.8 105 105 A H S S+ 0 0 6 17,-0.3 -59,-2.6 -2,-0.2 2,-0.4 0.872 74.7 176.9 53.2 43.8 23.3 37.7 4.1 106 106 A Y - 0 0 35 16,-1.8 18,-0.5 -3,-0.2 4,-0.4 -0.652 51.1 -32.3 -79.3 127.5 23.9 36.4 0.5 107 107 A S S S- 0 0 32 -60,-2.4 2,-0.4 -2,-0.4 -60,-0.1 -0.088 92.8 -65.7 57.9-161.2 24.2 32.7 0.4 108 108 A Q S S- 0 0 157 1,-0.1 3,-0.1 15,-0.1 18,-0.1 -0.989 108.2 -7.0-126.7 127.7 25.9 30.8 3.3 109 109 A G S S+ 0 0 42 -2,-0.4 2,-0.6 16,-0.4 17,-0.2 0.773 84.5 170.6 64.0 26.5 29.5 31.1 4.4 110 110 A Y - 0 0 74 -4,-0.4 15,-1.9 15,-0.3 2,-0.9 -0.591 24.5-159.1 -82.3 121.1 30.2 33.3 1.3 111 111 A N + 0 0 42 -2,-0.6 2,-0.3 13,-0.1 -1,-0.1 -0.279 61.0 59.3 -94.3 48.4 33.6 34.9 1.5 112 112 A N - 0 0 27 -2,-0.9 11,-2.8 206,-0.1 2,-0.3 -0.968 54.6-152.8-161.6 174.3 33.1 37.8 -0.9 113 113 A A E +I 122 0B 0 -2,-0.3 206,-0.4 9,-0.2 2,-0.3 -0.928 25.4 173.1-148.9 151.7 31.2 40.9 -1.8 114 114 A F E -I 121 0B 49 7,-2.5 7,-2.0 -2,-0.3 2,-0.5 -0.988 38.9-121.3-164.4 159.3 30.6 42.4 -5.2 115 115 A W E -I 120 0B 24 -2,-0.3 5,-0.2 5,-0.2 -13,-0.0 -0.877 28.1-167.1 -97.6 116.3 28.9 44.9 -7.5 116 116 A N - 0 0 69 3,-2.6 4,-0.1 -2,-0.5 -1,-0.1 0.158 52.8 -86.9 -95.8 17.2 27.0 42.8 -10.0 117 117 A G S S+ 0 0 39 2,-0.2 3,-0.1 1,-0.0 -2,-0.1 0.149 124.7 35.7 100.4 -26.5 26.1 45.5 -12.6 118 118 A S S S- 0 0 87 1,-0.4 2,-0.3 -17,-0.0 -17,-0.2 0.479 122.7 -1.5-134.6 -23.5 22.9 46.6 -10.8 119 119 A E - 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0 0 86 -2,-0.4 -9,-0.3 -9,-0.2 2,-0.1 -0.779 28.8-127.8 -87.1 123.5 57.8 63.3 -3.6 257 257 A G - 0 0 29 -2,-0.5 -12,-0.2 -11,-0.4 -13,-0.2 -0.487 20.4-168.6 -72.2 148.7 54.3 62.7 -2.3 258 258 A I - 0 0 27 -14,-3.0 4,-0.4 1,-0.1 -13,-0.2 0.342 47.1-110.5-118.8 3.5 51.6 65.3 -3.0 259 259 A G > - 0 0 24 -14,-2.1 4,-2.0 -15,-0.5 3,-0.2 0.187 29.7 -71.9 94.6 171.0 49.0 63.9 -0.6 260 260 A R H > S+ 0 0 92 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.789 120.0 56.3 -76.5 -41.3 45.6 62.1 -0.7 261 261 A D H > S+ 0 0 122 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.927 111.2 43.1 -61.2 -47.9 43.4 64.9 -1.9 262 262 A K H > S+ 0 0 70 -4,-0.4 4,-2.8 2,-0.2 -2,-0.2 0.862 111.0 57.0 -65.6 -43.2 45.4 65.6 -5.0 263 263 A L H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.3 0.918 109.3 45.4 -49.0 -50.7 45.7 61.8 -5.6 264 264 A G H X S+ 0 0 3 -4,-2.4 4,-2.6 2,-0.2 5,-0.3 0.955 112.8 50.9 -63.8 -36.5 41.9 61.5 -5.6 265 265 A K H X S+ 0 0 107 -4,-2.3 4,-2.0 1,-0.2 5,-0.2 0.922 112.5 45.9 -69.6 -42.5 41.5 64.6 -7.9 266 266 A I H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.946 117.4 42.0 -65.1 -47.1 43.9 63.3 -10.4 267 267 A F H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.854 112.8 52.4 -70.9 -31.1 42.5 59.8 -10.6 268 268 A Y H X S+ 0 0 32 -4,-2.6 4,-2.7 -5,-0.3 5,-0.3 0.937 112.7 47.2 -67.4 -40.5 38.9 60.8 -10.6 269 269 A R H X>S+ 0 0 75 -4,-2.0 4,-2.2 -5,-0.3 5,-0.6 0.968 112.6 47.8 -63.8 -49.2 39.7 63.1 -13.5 270 270 A A H X>S+ 0 0 0 -4,-2.8 5,-2.2 1,-0.2 4,-1.8 0.944 114.9 48.1 -56.1 -45.9 41.6 60.4 -15.4 271 271 A L H <5S+ 0 0 1 -4,-2.6 -118,-0.4 -5,-0.2 -1,-0.2 0.912 117.5 37.1 -58.5 -50.2 38.7 58.0 -14.7 272 272 A T H <5S+ 0 0 40 -4,-2.7 -1,-0.2 -5,-0.1 -2,-0.2 0.673 130.5 24.1 -89.2 -14.5 35.8 60.2 -15.8 273 273 A Q H <5S+ 0 0 121 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.2 0.678 128.9 22.1-120.4 -24.2 37.5 62.0 -18.8 274 274 A Y T < - 0 0 66 -2,-0.2 3,-1.9 -122,-0.1 -123,-0.1 -0.809 41.0 -86.8-124.5 176.2 38.2 54.0 -22.0 277 277 A P T 3 S+ 0 0 65 0, 0.0 -121,-2.6 0, 0.0 -123,-0.1 0.764 125.0 37.1 -55.5 -31.8 37.1 50.4 -21.8 278 278 A T T 3 S+ 0 0 100 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.177 80.4 144.8-112.1 19.9 40.3 48.9 -23.1 279 279 A S < - 0 0 4 -3,-1.9 -115,-0.2 -126,-0.1 2,-0.2 -0.254 32.7-156.5 -58.4 142.4 42.9 51.3 -21.5 280 280 A N > - 0 0 64 -120,-0.1 4,-2.1 -119,-0.1 5,-0.1 -0.442 35.2 -88.0-109.6-176.3 46.1 49.6 -20.5 281 281 A F H > S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.904 126.8 52.3 -62.3 -39.2 48.7 50.6 -17.9 282 282 A S H > S+ 0 0 55 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.935 110.6 48.6 -65.2 -36.3 50.7 52.8 -20.3 283 283 A Q H > S+ 0 0 95 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.890 107.1 56.2 -71.0 -30.3 47.4 54.6 -21.2 284 284 A L H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.957 105.9 51.6 -62.2 -44.5 46.6 55.0 -17.5 285 285 A R H X S+ 0 0 37 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.926 112.0 45.4 -56.4 -46.4 50.0 56.7 -17.1 286 286 A A H X S+ 0 0 61 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.911 112.5 51.1 -67.7 -35.0 49.2 59.1 -19.9 287 287 A A H X S+ 0 0 7 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.899 112.1 47.6 -67.4 -41.4 45.7 59.8 -18.6 288 288 A A H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 5,-0.2 0.930 111.7 49.3 -68.5 -36.7 47.1 60.5 -15.2 289 289 A V H X S+ 0 0 25 -4,-2.5 4,-2.4 -5,-0.2 -2,-0.2 0.964 113.2 47.2 -66.0 -43.8 49.8 62.9 -16.5 290 290 A Q H X S+ 0 0 83 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.862 111.5 51.4 -67.2 -37.5 47.2 64.7 -18.6 291 291 A S H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.887 112.2 44.2 -65.9 -47.1 44.9 65.0 -15.7 292 292 A A H X S+ 0 0 0 -4,-2.6 4,-3.3 2,-0.2 5,-0.4 0.851 113.6 53.6 -63.3 -38.4 47.5 66.4 -13.3 293 293 A T H X S+ 0 0 33 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.940 108.6 48.8 -59.2 -49.7 48.6 68.7 -16.2 294 294 A D H < S+ 0 0 60 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.856 119.9 37.6 -56.3 -44.1 45.0 70.0 -16.6 295 295 A L H < S+ 0 0 68 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.824 134.9 13.8 -80.0 -38.2 44.7 70.6 -12.9 296 296 A Y H < S- 0 0 62 -4,-3.3 -3,-0.2 -5,-0.1 -2,-0.2 0.431 106.9 -96.8-124.4 0.7 48.1 72.0 -11.9 297 297 A G >< - 0 0 32 -4,-2.5 3,-1.8 -5,-0.4 6,-0.4 0.233 36.1 -88.7 94.9 143.7 50.0 72.9 -15.1 298 298 A S T 3 S+ 0 0 80 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.717 125.5 46.7 -63.9 -18.5 52.7 70.9 -17.0 299 299 A T T 3 S+ 0 0 142 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.260 88.2 121.4-110.0 20.8 55.6 72.1 -15.0 300 300 A S S <> S- 0 0 18 -3,-1.8 4,-1.9 1,-0.1 3,-0.1 -0.309 74.3-120.7 -75.3 162.0 53.9 71.5 -11.6 301 301 A Q H > S+ 0 0 98 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.850 112.6 64.3 -63.2 -36.6 55.4 69.3 -8.9 302 302 A E H > S+ 0 0 23 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.925 103.1 44.5 -58.0 -49.3 52.1 67.3 -9.2 303 303 A V H > S+ 0 0 2 -6,-0.4 4,-2.5 -11,-0.2 -1,-0.2 0.934 112.1 54.4 -59.3 -44.4 52.9 66.2 -12.8 304 304 A A H X S+ 0 0 44 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.935 109.1 47.5 -59.8 -40.6 56.5 65.5 -11.8 305 305 A S H X S+ 0 0 2 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.832 108.1 53.7 -70.6 -38.9 55.4 63.1 -9.0 306 306 A V H X S+ 0 0 0 -4,-1.8 4,-2.0 -5,-0.2 -1,-0.2 0.929 111.4 47.8 -58.4 -46.9 52.9 61.3 -11.2 307 307 A K H X S+ 0 0 83 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.912 112.7 46.3 -59.6 -48.1 55.7 60.6 -13.7 308 308 A Q H X S+ 0 0 80 -4,-2.3 4,-3.0 2,-0.2 -1,-0.2 0.875 110.2 55.1 -60.4 -39.1 58.2 59.4 -11.0 309 309 A A H X S+ 0 0 0 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.935 112.1 41.8 -60.2 -47.2 55.6 57.2 -9.4 310 310 A F H <>S+ 0 0 0 -4,-2.0 5,-2.7 2,-0.2 3,-0.4 0.935 114.4 51.7 -69.4 -40.6 54.9 55.4 -12.7 311 311 A D H ><5S+ 0 0 45 -4,-2.6 3,-1.5 1,-0.2 -2,-0.2 0.927 106.3 56.1 -57.9 -42.1 58.6 55.3 -13.6 312 312 A A H 3<5S+ 0 0 1 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.818 110.2 43.6 -63.8 -32.0 59.2 53.7 -10.1 313 313 A V T 3<5S- 0 0 0 -4,-1.4 -96,-3.8 -3,-0.4 -1,-0.3 0.305 119.3-111.2 -95.9 10.5 56.7 50.8 -10.8 314 314 A G T < 5 + 0 0 12 -3,-1.5 2,-0.7 -4,-0.3 -3,-0.2 0.739 68.9 142.6 81.0 19.0 58.2 50.4 -14.3 315 315 A V < 0 0 4 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.1 -0.853 360.0 360.0-101.1 118.4 55.1 51.7 -16.3 316 316 A K 0 0 155 -2,-0.7 -1,-0.2 -3,-0.1 -5,-0.1 0.693 360.0 360.0-108.7 360.0 56.2 53.7 -19.3 317 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 318 506 A V 0 0 3 0, 0.0 -204,-0.1 0, 0.0 -206,-0.1 0.000 360.0 360.0 360.0 -10.3 36.7 42.5 -3.2 319 507 A K 0 0 96 -206,-0.4 -206,-0.2 -208,-0.0 -117,-0.0 -0.945 360.0 360.0-161.0 360.0 38.6 39.5 -4.4