==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 25-JAN-11 3QH5 . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR G.BIRRANE,B.BHYRAVBHATLA,M.NAVIA . 319 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12810.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 226 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 4.4 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 . 21 6.6 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 . 106 33.2 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 1 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 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 81 0, 0.0 2,-0.7 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 138.8 8.2 51.9 0.2 2 2 A T + 0 0 140 21,-0.0 2,-0.2 23,-0.0 21,-0.0 -0.908 360.0 106.0 -92.1 116.1 6.1 55.0 0.4 3 3 A G S S- 0 0 39 -2,-0.7 2,-0.4 22,-0.0 22,-0.2 -0.774 71.2 -60.3-161.6-158.4 6.4 56.0 4.0 4 4 A T E -A 24 0A 85 20,-2.0 20,-2.9 -2,-0.2 2,-0.2 -0.932 49.5-114.1-111.3 133.4 8.0 58.6 6.4 5 5 A S E +A 23 0A 72 -2,-0.4 18,-0.2 18,-0.2 2,-0.2 -0.459 45.1 171.0 -68.3 132.4 11.7 59.0 6.7 6 6 A T E -A 22 0A 28 16,-2.7 16,-2.3 -2,-0.2 2,-0.5 -0.759 31.3-122.5-133.7 174.4 13.0 57.9 10.1 7 7 A V E -A 21 0A 88 14,-0.2 14,-0.2 -2,-0.2 2,-0.1 -0.971 27.8-176.0-133.1 112.8 16.3 57.3 11.9 8 8 A G E -A 20 0A 1 12,-2.8 12,-2.2 -2,-0.5 2,-0.3 -0.403 13.8-138.3 -96.8 175.2 17.0 54.0 13.5 9 9 A V E +Ab 19 61A 33 51,-1.7 53,-2.9 10,-0.3 2,-0.3 -0.991 31.5 139.1-136.4 147.5 19.9 52.9 15.6 10 10 A G E -Ab 18 62A 0 8,-2.2 8,-2.6 -2,-0.3 2,-0.4 -0.933 43.5 -94.1-166.2-172.0 21.9 49.7 15.6 11 11 A R E -A 17 0A 107 51,-2.2 60,-0.3 -2,-0.3 6,-0.2 -0.973 31.2-140.6-125.2 137.2 25.2 48.0 15.9 12 12 A G > - 0 0 4 4,-2.5 3,-2.0 -2,-0.4 56,-0.2 -0.142 40.9 -80.7 -84.6-174.4 27.4 46.9 13.0 13 13 A V T 3 S+ 0 0 30 55,-0.5 55,-0.1 1,-0.3 122,-0.1 0.811 128.8 49.9 -59.8 -34.3 29.5 43.8 12.5 14 14 A L T 3 S- 0 0 80 54,-0.1 -1,-0.3 121,-0.1 178,-0.0 0.356 122.4-101.8 -90.5 4.8 32.4 45.1 14.7 15 15 A G S < S+ 0 0 48 -3,-2.0 2,-0.3 1,-0.3 -2,-0.1 0.556 74.0 142.4 89.5 10.7 30.1 46.0 17.6 16 16 A D - 0 0 52 1,-0.0 -4,-2.5 -5,-0.0 2,-0.3 -0.652 47.9-128.1 -89.5 138.1 29.9 49.8 16.9 17 17 A Q E +A 11 0A 131 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.644 36.5 164.3 -87.0 135.2 26.7 51.7 17.4 18 18 A K E -A 10 0A 16 -8,-2.6 -8,-2.2 -2,-0.3 2,-0.3 -0.993 35.8-116.8-148.9 151.8 25.5 53.9 14.5 19 19 A N E -A 9 0A 104 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.3 -0.699 31.2-164.9 -80.7 142.8 22.4 55.7 13.4 20 20 A I E -A 8 0A 3 -12,-2.2 -12,-2.8 -2,-0.3 2,-0.5 -0.985 22.9-116.6-132.7 144.3 20.8 54.6 10.1 21 21 A N E +A 7 0A 42 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.669 45.2 168.0 -79.4 121.2 18.3 56.2 7.8 22 22 A T E -A 6 0A 1 -16,-2.3 -16,-2.7 -2,-0.5 2,-0.4 -0.663 30.3-126.3-125.0 179.2 15.1 54.1 7.6 23 23 A T E -AC 5 29A 0 6,-1.8 6,-3.1 -18,-0.2 2,-0.5 -0.998 18.0-146.7-132.7 130.9 11.5 54.4 6.3 24 24 A Y E +AC 4 28A 92 -20,-2.9 -20,-2.0 -2,-0.4 4,-0.2 -0.867 38.1 137.4-104.0 127.9 8.5 53.7 8.4 25 25 A S S S- 0 0 49 2,-3.0 2,-2.4 -2,-0.5 -23,-0.0 -0.599 95.7 -45.8-162.3 90.5 5.2 52.2 7.0 26 26 A T S S+ 0 0 113 -2,-0.2 2,-0.2 32,-0.0 -2,-0.1 -0.433 140.9 37.0 74.7 -61.5 3.9 49.6 9.4 27 27 A Y S S- 0 0 114 -2,-2.4 -2,-3.0 -4,-0.0 2,-0.5 -0.657 92.9-111.7-101.2 165.6 7.5 48.3 9.7 28 28 A Y E -CD 24 57A 58 29,-3.0 29,-2.3 -4,-0.2 2,-0.3 -0.912 39.3-160.2 -95.1 127.5 10.7 50.2 9.7 29 29 A Y E -CD 23 56A 42 -6,-3.1 2,-2.3 -2,-0.5 -6,-1.8 -0.795 29.6-114.9-111.4 147.9 12.6 49.4 6.5 30 30 A L S S+ 0 0 0 25,-2.1 11,-2.3 11,-0.3 2,-0.4 -0.534 72.5 129.2 -77.9 78.0 16.3 49.8 5.5 31 31 A Q E -E 40 0B 7 -2,-2.3 2,-0.7 9,-0.2 9,-0.2 -0.967 44.5-160.4-138.4 113.3 15.4 52.4 3.0 32 32 A D E > +E 39 0B 2 7,-2.8 7,-1.5 -2,-0.4 3,-0.6 -0.885 11.1 178.8-101.5 107.1 17.3 55.7 3.2 33 33 A N T 3 + 0 0 59 -2,-0.7 -1,-0.1 -11,-0.3 -28,-0.1 0.422 67.3 79.8 -88.4 1.5 15.4 58.4 1.3 34 34 A T T 3 S+ 0 0 84 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.524 85.1 62.6 -87.5 -10.6 18.0 61.1 2.1 35 35 A R S X S- 0 0 44 -3,-0.6 3,-2.2 4,-0.1 -1,-0.1 -0.957 111.4 -64.6-124.5 112.7 20.4 60.1 -0.7 36 36 A G T 3 S- 0 0 29 -2,-0.5 62,-0.1 1,-0.3 3,-0.1 -0.190 112.1 -18.6 53.6-133.8 19.5 60.3 -4.3 37 37 A N T 3 S- 0 0 109 60,-1.6 -1,-0.3 1,-0.3 62,-0.2 0.184 119.8 -78.4 -91.7 18.7 16.7 57.9 -5.3 38 38 A G < - 0 0 2 -3,-2.2 62,-2.3 60,-0.1 2,-0.4 -0.062 29.1-111.4 111.5 151.7 17.3 55.9 -2.2 39 39 A I E -Ef 32 100B 0 -7,-1.5 -7,-2.8 60,-0.2 2,-0.4 -0.996 36.7-170.7-116.3 131.2 19.6 53.3 -0.6 40 40 A F E -Ef 31 101B 21 60,-3.0 62,-2.1 -2,-0.4 2,-0.4 -0.987 9.1-161.9-131.6 131.3 17.9 50.0 -0.0 41 41 A T E - f 0 102B 0 -11,-2.3 14,-2.7 -2,-0.4 -11,-0.3 -0.949 11.8-164.7-122.7 133.6 19.2 47.0 1.9 42 42 A Y E -Gf 54 103B 26 60,-3.1 62,-2.4 -2,-0.4 2,-0.6 -0.815 20.8-126.2-121.0 154.3 17.8 43.5 1.5 43 43 A D E -Gf 53 104B 26 10,-2.8 10,-2.1 -2,-0.3 62,-0.2 -0.897 14.7-173.2 -98.9 113.7 17.8 40.2 3.4 44 44 A A > - 0 0 4 60,-2.9 3,-2.3 -2,-0.6 5,-0.3 0.531 30.6-141.0 -84.3 -6.3 19.0 37.3 1.2 45 45 A K T 3 - 0 0 104 59,-0.4 61,-0.1 1,-0.3 60,-0.1 0.789 62.6 -57.8 56.5 36.0 18.1 34.9 4.0 46 46 A Y T 3 S+ 0 0 109 59,-2.4 -1,-0.3 1,-0.3 60,-0.2 0.502 116.3 108.1 71.4 9.7 21.1 32.6 3.5 47 47 A R S < S- 0 0 175 -3,-2.3 60,-2.3 58,-0.3 -1,-0.3 -0.427 73.3-126.8-107.5-176.6 20.0 31.9 -0.1 48 48 A T S S+ 0 0 82 58,-0.2 2,-0.4 -2,-0.1 -3,-0.1 0.323 71.0 112.4-116.9 3.9 21.3 33.0 -3.5 49 49 A T S S- 0 0 104 -5,-0.3 -2,-0.2 2,-0.1 58,-0.1 -0.658 71.3-105.3 -74.4 130.1 18.1 34.4 -5.0 50 50 A L S S+ 0 0 50 -2,-0.4 -2,-0.1 1,-0.2 -6,-0.0 -0.922 81.1 0.9-118.4 146.3 18.6 38.2 -5.3 51 51 A P S S- 0 0 44 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.993 80.0-168.2 -84.7 -12.5 17.7 40.7 -4.0 52 52 A G - 0 0 32 -8,-0.1 2,-0.4 51,-0.1 -8,-0.2 -0.709 48.4 -22.7 90.6-156.5 15.7 39.0 -1.4 53 53 A S E -G 43 0B 51 -10,-2.1 -10,-2.8 -2,-0.3 -8,-0.1 -0.817 67.0-107.4-100.8 130.9 13.3 40.9 0.9 54 54 A L E -G 42 0B 36 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.3 -0.290 55.0 -97.0 -53.8 133.1 13.6 44.6 1.6 55 55 A W - 0 0 12 -14,-2.7 -25,-2.1 -25,-0.3 2,-0.4 -0.374 49.2-172.9 -68.6 119.3 14.9 44.6 5.2 56 56 A A E -D 29 0A 47 -2,-0.3 2,-0.3 -27,-0.2 -27,-0.2 -0.904 6.6-179.4-114.6 140.9 11.9 45.1 7.6 57 57 A D E -D 28 0A 23 -29,-2.3 -29,-3.0 -2,-0.4 3,-0.1 -0.999 25.3-141.5-142.0 138.7 12.2 45.6 11.4 58 58 A A S S+ 0 0 75 -2,-0.3 -1,-0.1 -31,-0.2 -29,-0.1 0.778 95.0 22.2 -72.0 -31.6 9.4 46.0 13.9 59 59 A D S S- 0 0 85 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.402 95.2-113.8-125.9 4.5 11.0 48.7 16.2 60 60 A N S S+ 0 0 19 1,-0.2 -51,-1.7 -32,-0.2 2,-0.4 0.644 81.2 117.5 68.0 16.6 13.7 50.6 14.3 61 61 A Q E -b 9 0A 104 -53,-0.2 2,-0.3 -51,-0.0 -2,-0.3 -0.970 44.3-170.7-115.9 128.8 16.4 49.1 16.6 62 62 A F E +b 10 0A 0 -53,-2.9 -51,-2.2 -2,-0.4 9,-0.1 -0.543 40.8 123.0-126.2 61.3 19.0 47.0 14.9 63 63 A F + 0 0 56 -2,-0.3 -1,-0.2 -53,-0.3 2,-0.1 0.369 38.5 109.7-104.8 -0.6 21.0 45.3 17.7 64 64 A A S >> S- 0 0 50 -3,-0.2 4,-1.0 1,-0.1 3,-1.0 -0.464 77.2-120.6 -75.7 151.4 20.5 41.6 16.9 65 65 A S G >4 S+ 0 0 115 1,-0.3 3,-1.0 2,-0.2 -1,-0.1 0.915 116.5 57.1 -55.4 -40.4 23.5 39.7 15.6 66 66 A Y G 34 S+ 0 0 63 1,-0.3 4,-0.4 2,-0.1 -1,-0.3 0.786 104.7 53.5 -60.8 -28.1 21.5 39.0 12.5 67 67 A D G X> S+ 0 0 17 -3,-1.0 4,-2.4 1,-0.2 3,-0.6 0.727 86.1 84.5 -77.0 -26.8 21.0 42.7 11.9 68 68 A A H S+ 0 0 4 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 0.874 113.9 50.2 -66.6 -33.0 25.7 43.0 8.4 70 70 A A H <> S+ 0 0 0 -3,-0.6 4,-2.4 -4,-0.4 5,-0.3 0.905 107.6 53.3 -67.0 -46.1 22.6 44.9 7.2 71 71 A V H X S+ 0 0 0 -4,-2.4 4,-2.8 -60,-0.3 5,-0.2 0.945 114.4 41.7 -52.5 -49.0 23.3 47.9 9.4 72 72 A D H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 5,-0.4 0.902 112.4 51.9 -72.5 -42.6 26.8 48.2 8.0 73 73 A A H X S+ 0 0 0 -4,-2.4 4,-1.7 -5,-0.2 -1,-0.2 0.942 116.6 42.9 -55.2 -43.8 25.9 47.5 4.3 74 74 A H H X S+ 0 0 3 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.951 118.0 43.2 -66.8 -52.0 23.2 50.3 4.6 75 75 A Y H X S+ 0 0 84 -4,-2.8 4,-2.1 -5,-0.3 -2,-0.2 0.916 115.4 47.0 -65.3 -48.1 25.4 52.8 6.5 76 76 A Y H X S+ 0 0 18 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.831 106.6 58.1 -70.4 -28.9 28.5 52.3 4.5 77 77 A A H X S+ 0 0 0 -4,-1.7 4,-2.5 -5,-0.4 -1,-0.2 0.916 107.9 49.1 -59.8 -41.2 26.6 52.6 1.2 78 78 A G H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.915 110.0 49.2 -61.8 -45.4 25.5 56.0 2.6 79 79 A V H X S+ 0 0 15 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.929 111.5 49.9 -61.2 -43.3 29.0 57.0 3.4 80 80 A T H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.911 109.0 51.7 -63.2 -44.0 30.2 56.0 -0.1 81 81 A Y H X S+ 0 0 12 -4,-2.5 4,-2.6 1,-0.2 11,-0.3 0.923 110.2 49.9 -53.2 -46.8 27.4 57.9 -1.7 82 82 A D H X S+ 0 0 37 -4,-2.4 4,-3.1 2,-0.2 5,-0.4 0.890 108.0 53.7 -63.7 -37.9 28.5 61.0 0.3 83 83 A Y H X>S+ 0 0 9 -4,-2.4 4,-2.7 2,-0.2 5,-0.8 0.970 111.9 43.1 -59.1 -55.8 32.1 60.6 -0.7 84 84 A Y H X5S+ 0 0 3 -4,-2.4 6,-2.4 3,-0.2 4,-1.2 0.919 119.9 43.3 -62.9 -38.2 31.2 60.5 -4.4 85 85 A K H X5S+ 0 0 90 -4,-2.6 4,-1.2 4,-0.3 -2,-0.2 0.966 122.3 35.4 -69.9 -52.8 28.8 63.4 -4.1 86 86 A N H <5S+ 0 0 100 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.828 128.4 33.2 -73.6 -34.1 30.8 65.7 -1.8 87 87 A V H <5S+ 0 0 52 -4,-2.7 -3,-0.2 -5,-0.4 -2,-0.2 0.835 135.6 19.6 -93.5 -36.4 34.3 64.9 -3.2 88 88 A H H < - 0 0 50 -2,-0.5 6,-2.6 4,-0.3 4,-0.5 -0.753 63.7 -46.1 -94.5 99.9 25.4 61.6 -7.8 92 92 A S T >4 S- 0 0 4 -2,-1.0 3,-0.8 -11,-0.3 7,-0.1 -0.030 93.3 -53.4 62.1-170.8 25.3 57.8 -7.1 93 93 A Y T 34 S+ 0 0 38 5,-0.3 58,-0.2 1,-0.2 -1,-0.2 0.801 138.8 42.6 -73.3 -26.6 27.1 55.3 -9.3 94 94 A D T 34 S- 0 0 32 -3,-0.3 -1,-0.2 4,-0.1 -2,-0.2 0.429 109.4-115.8 -95.8 -3.0 25.5 56.4 -12.6 95 95 A G S << S+ 0 0 34 -3,-0.8 -4,-0.3 -4,-0.5 -3,-0.2 0.493 103.0 80.0 79.2 2.7 25.8 60.1 -12.0 96 96 A N S S- 0 0 121 -5,-0.3 -4,-0.2 -6,-0.1 -3,-0.1 -0.089 113.5 -94.0-132.3 34.8 22.0 60.5 -11.9 97 97 A N - 0 0 35 -6,-2.6 -60,-1.6 1,-0.2 -5,-0.2 0.747 54.3-173.7 63.7 31.3 21.1 59.3 -8.5 98 98 A A - 0 0 18 -7,-0.5 -5,-0.3 -62,-0.1 -1,-0.2 -0.224 36.2 -95.4 -50.2 140.7 20.4 55.6 -9.3 99 99 A A - 0 0 17 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.313 35.5-137.0 -56.2 139.0 19.0 53.7 -6.4 100 100 A I E -f 39 0B 1 -62,-2.3 -60,-3.0 -3,-0.1 2,-0.4 -0.894 23.8-171.8-107.0 118.2 21.7 51.8 -4.5 101 101 A R E +f 40 0B 90 -2,-0.6 19,-2.5 17,-0.3 2,-0.3 -0.931 7.5 177.4-117.4 135.0 20.7 48.3 -3.5 102 102 A S E -fh 41 120B 0 -62,-2.1 -60,-3.1 -2,-0.4 2,-0.4 -0.996 12.3-158.0-131.3 142.9 22.6 45.8 -1.3 103 103 A S E -fh 42 121B 0 17,-2.2 19,-2.4 -2,-0.3 2,-0.2 -0.967 11.3-169.3-118.2 137.7 21.8 42.3 -0.1 104 104 A V E +f 43 0B 0 -62,-2.4 -60,-2.9 -2,-0.4 -59,-0.4 -0.695 64.1 44.7-116.2 173.6 23.3 40.7 3.0 105 105 A H E S+ 0 0 7 17,-0.3 -59,-2.4 -2,-0.2 2,-0.5 0.886 74.0 177.8 55.5 41.0 23.2 37.1 4.3 106 106 A Y E - h 0 123B 34 16,-2.1 18,-0.5 -3,-0.2 4,-0.4 -0.649 49.8 -37.7 -76.8 123.8 24.0 35.9 0.8 107 107 A S S S- 0 0 31 -60,-2.3 2,-0.4 -2,-0.5 -60,-0.1 -0.100 89.6 -62.0 60.1-160.7 24.3 32.1 0.8 108 108 A Q S S- 0 0 158 1,-0.1 3,-0.1 15,-0.1 18,-0.1 -0.991 109.3 -6.6-125.8 130.8 26.0 30.1 3.6 109 109 A G S S+ 0 0 43 -2,-0.4 2,-0.7 16,-0.4 17,-0.3 0.770 84.6 170.9 63.2 26.2 29.6 30.5 4.7 110 110 A Y - 0 0 70 -4,-0.4 15,-2.1 15,-0.4 2,-1.1 -0.617 23.1-166.6 -85.8 111.2 30.2 32.8 1.8 111 111 A N + 0 0 46 -2,-0.7 2,-0.3 13,-0.2 -1,-0.1 -0.379 59.7 68.3 -92.8 51.0 33.6 34.4 1.9 112 112 A N - 0 0 40 -2,-1.1 11,-2.6 2,-0.0 2,-0.3 -0.983 54.6-155.6-158.0 167.8 33.0 37.0 -0.7 113 113 A A E +I 122 0B 0 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.955 24.5 170.5-141.8 158.3 31.2 40.2 -1.7 114 114 A F E -I 121 0B 34 7,-2.3 7,-2.4 -2,-0.3 2,-0.5 -0.987 38.8-119.7-163.6 164.5 30.4 41.4 -5.2 115 115 A W E -I 120 0B 31 -2,-0.3 5,-0.2 5,-0.2 -13,-0.0 -0.985 24.3-164.3-108.3 122.6 28.6 43.8 -7.6 116 116 A N - 0 0 69 3,-2.3 4,-0.1 -2,-0.5 -1,-0.0 0.188 55.7 -87.7 -96.7 15.0 26.4 41.6 -9.8 117 117 A G S S+ 0 0 48 2,-0.2 3,-0.1 1,-0.0 -2,-0.0 0.114 124.9 38.5 96.9 -15.4 25.7 44.3 -12.5 118 118 A S S S+ 0 0 83 1,-0.4 -17,-0.3 -17,-0.0 2,-0.3 0.510 120.1 2.7-136.5 -23.7 22.7 45.7 -10.6 119 119 A Q S S- 0 0 12 -19,-0.1 -3,-2.3 24,-0.0 -1,-0.4 -0.980 70.6 -94.6-162.1 166.0 23.4 45.6 -6.8 120 120 A M E -hI 102 115B 0 -19,-2.5 -17,-2.2 -2,-0.3 2,-0.4 -0.672 34.3-164.4 -93.0 148.9 26.0 44.8 -4.1 121 121 A V E -hI 103 114B 0 -7,-2.4 -7,-2.3 -2,-0.3 2,-0.4 -1.000 1.8-164.8-138.5 132.8 25.9 41.4 -2.4 122 122 A Y E - 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0 0 3 -5,-1.8 -1,-0.3 -6,-0.1 -2,-0.1 -0.539 60.2 -99.4 -82.8 147.6 50.8 40.4 -5.4 214 214 A P - 0 0 9 0, 0.0 25,-0.2 0, 0.0 -1,-0.1 -0.335 27.9-174.8 -65.2 144.7 53.2 42.1 -7.8 215 215 A D S S+ 0 0 15 1,-0.1 2,-0.3 -7,-0.1 3,-0.0 0.125 73.7 47.1-121.5 18.0 54.6 45.6 -7.2 216 216 A H S > S- 0 0 39 1,-0.1 3,-2.2 98,-0.1 98,-0.2 -0.972 82.1-122.3-158.8 140.6 56.3 45.9 -10.5 217 217 A Y G > S+ 0 0 58 96,-3.0 3,-1.9 -2,-0.3 97,-0.1 0.809 109.9 66.7 -58.4 -31.1 55.2 45.2 -14.1 218 218 A S G 3 S+ 0 0 84 1,-0.3 -1,-0.3 95,-0.1 96,-0.1 0.738 101.4 49.9 -59.9 -21.9 58.1 42.8 -14.5 219 219 A K G < S+ 0 0 126 -3,-2.2 -1,-0.3 2,-0.1 -2,-0.2 0.201 82.9 138.4-100.4 10.3 56.4 40.5 -11.9 220 220 A R < - 0 0 96 -3,-1.9 2,-0.4 1,-0.1 9,-0.1 -0.236 58.8-115.6 -62.1 143.8 53.0 40.6 -13.6 221 221 A Y - 0 0 61 8,-0.2 12,-0.1 1,-0.1 -1,-0.1 -0.698 30.5-178.1 -78.7 130.5 51.0 37.4 -13.8 222 222 A T + 0 0 121 -2,-0.4 -1,-0.1 -63,-0.0 -2,-0.1 0.353 46.3 98.4-113.9 -0.3 50.6 36.3 -17.4 223 223 A G S S- 0 0 28 1,-0.0 -2,-0.0 2,-0.0 0, 0.0 0.043 80.5-102.7 -82.6-163.2 48.4 33.2 -17.0 224 224 A T S >> S+ 0 0 130 4,-0.1 4,-0.9 3,-0.1 3,-0.5 0.635 77.9 105.6-100.7 -22.3 44.8 32.4 -17.2 225 225 A Q H >> S+ 0 0 136 1,-0.2 4,-2.3 2,-0.2 3,-0.7 -0.194 81.8 18.8 -62.8 154.1 43.6 32.1 -13.6 226 226 A D H 3> S- 0 0 55 1,-0.3 4,-2.4 2,-0.2 5,-0.3 0.871 136.8 -58.0 53.5 46.2 41.5 34.9 -12.0 227 227 A N H <4 S- 0 0 76 -3,-0.5 -68,-2.4 1,-0.2 -1,-0.3 0.885 113.5 -39.3 55.7 38.4 40.4 36.3 -15.4 228 228 A G H << S- 0 0 3 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.846 115.3 -54.3 75.7 35.7 44.1 36.8 -16.3 229 229 A G H >X S+ 0 0 0 -4,-2.3 4,-2.7 -5,-0.1 3,-1.2 0.790 78.1 158.2 76.1 33.5 45.1 38.0 -12.8 230 230 A V T 3< S+ 0 0 0 -4,-2.4 4,-0.4 1,-0.3 -63,-0.1 0.847 81.7 38.2 -61.6 -33.8 42.7 40.8 -12.2 231 231 A H T 34 S+ 0 0 21 -5,-0.3 -1,-0.3 2,-0.1 -5,-0.1 0.438 122.0 47.3 -92.3 -0.8 43.1 40.6 -8.4 232 232 A I T X4 S+ 0 0 12 -3,-1.2 3,-2.0 -6,-0.2 4,-0.2 0.839 112.3 42.0-100.7 -61.0 46.8 39.9 -8.7 233 233 A N T >X S+ 0 0 7 -4,-2.7 3,-1.4 1,-0.3 4,-0.8 0.635 94.0 82.7 -68.5 -11.5 48.1 42.5 -11.2 234 234 A S H 3> S+ 0 0 0 -5,-0.5 4,-3.0 -4,-0.4 3,-0.3 0.804 78.4 73.4 -57.1 -28.1 46.0 45.2 -9.5 235 235 A G H <> S+ 0 0 1 -3,-2.0 4,-2.4 1,-0.2 -1,-0.3 0.829 89.3 56.7 -55.2 -35.6 48.9 45.3 -7.1 236 236 A I H <> S+ 0 0 0 -3,-1.4 4,-1.6 -4,-0.2 -1,-0.2 0.918 113.9 37.8 -66.0 -43.4 51.0 47.1 -9.7 237 237 A I H X S+ 0 0 0 -4,-0.8 4,-2.6 -3,-0.3 -2,-0.2 0.882 113.6 55.5 -77.1 -39.1 48.5 49.9 -10.1 238 238 A N H X S+ 0 0 1 -4,-3.0 4,-2.8 1,-0.2 -2,-0.2 0.900 108.2 50.0 -57.7 -43.9 47.7 50.0 -6.4 239 239 A K H X S+ 0 0 23 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.910 109.8 50.5 -62.3 -43.8 51.4 50.5 -5.6 240 240 A A H X S+ 0 0 0 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.925 111.8 48.0 -58.1 -43.8 51.5 53.3 -8.2 241 241 A A H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 5,-0.2 0.929 110.7 50.7 -63.2 -46.4 48.5 55.0 -6.6 242 242 A Y H X S+ 0 0 52 -4,-2.8 4,-3.2 -37,-0.2 5,-0.5 0.916 112.0 48.6 -55.0 -46.8 50.0 54.6 -3.1 243 243 A L H X S+ 0 0 3 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.917 107.9 53.0 -62.5 -43.4 53.3 56.2 -4.4 244 244 A I H < S+ 0 0 0 -4,-2.6 14,-2.7 -5,-0.2 15,-0.4 0.923 119.4 36.1 -57.8 -44.2 51.5 59.1 -6.0 245 245 A S H < S+ 0 0 3 -4,-2.2 14,-2.4 12,-0.2 -2,-0.2 0.959 134.3 19.0 -72.4 -52.4 49.7 59.8 -2.7 246 246 A Q H < S- 0 0 83 -4,-3.2 11,-0.3 -5,-0.2 -3,-0.2 0.598 95.4-138.5-100.8 -17.2 52.3 59.0 -0.1 247 247 A G < + 0 0 14 -4,-2.2 2,-0.2 -5,-0.5 9,-0.2 0.009 32.2 151.8 74.3 172.2 55.6 59.1 -1.9 248 248 A G E -L 255 0E 29 7,-2.1 7,-2.8 -5,-0.1 2,-0.5 -0.785 46.9 -91.3 149.6 169.2 58.5 56.7 -1.6 249 249 A T E +L 254 0E 92 5,-0.3 2,-0.4 -2,-0.2 5,-0.2 -0.978 42.7 177.5-112.3 122.1 61.5 55.2 -3.3 250 250 A H E > -L 253 0E 19 3,-2.3 3,-2.1 -2,-0.5 -2,-0.0 -0.994 69.5 -10.6-134.2 124.7 60.6 51.9 -5.0 251 251 A Y T 3 S- 0 0 112 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.773 131.5 -54.9 50.8 34.1 63.1 49.9 -7.0 252 252 A G T 3 S+ 0 0 66 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.373 112.9 119.0 86.7 -3.4 65.4 52.9 -6.9 253 253 A V E < -L 250 0E 38 -3,-2.1 -3,-2.3 59,-0.1 2,-0.4 -0.862 54.4-145.0-102.5 121.9 62.8 55.4 -8.3 254 254 A S E -L 249 0E 70 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.3 -0.689 13.5-168.8 -92.2 134.1 61.9 58.2 -6.0 255 255 A V E -L 248 0E 8 -7,-2.8 -7,-2.1 -2,-0.4 2,-0.6 -0.979 16.4-141.6-124.0 126.9 58.3 59.6 -6.0 256 256 A V - 0 0 88 -2,-0.4 -9,-0.2 -9,-0.2 53,-0.1 -0.804 29.7-126.7 -85.6 118.8 57.3 62.9 -4.2 257 257 A G - 0 0 31 -2,-0.6 -12,-0.2 -11,-0.3 -11,-0.2 -0.366 23.0-171.7 -67.7 140.9 53.8 62.3 -2.7 258 258 A I - 0 0 25 -14,-2.7 4,-0.4 1,-0.2 -13,-0.2 0.389 46.7-108.5-113.8 -0.8 51.1 64.7 -3.5 259 259 A G > - 0 0 26 -14,-2.4 4,-2.0 -15,-0.4 -1,-0.2 0.079 29.8 -77.6 89.7 162.6 48.5 63.4 -1.0 260 260 A R H > S+ 0 0 99 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.824 120.3 58.8 -71.2 -34.3 45.3 61.4 -1.2 261 261 A D H > S+ 0 0 121 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.949 111.2 42.6 -60.6 -46.9 42.9 64.2 -2.3 262 262 A K H > S+ 0 0 75 -4,-0.4 4,-2.8 2,-0.2 5,-0.2 0.887 111.2 55.6 -67.7 -38.0 45.0 64.9 -5.4 263 263 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.954 110.1 46.6 -52.3 -50.9 45.3 61.1 -6.0 264 264 A G H X S+ 0 0 3 -4,-2.7 4,-2.6 1,-0.2 5,-0.3 0.902 112.6 49.2 -61.9 -39.2 41.5 60.9 -5.9 265 265 A K H X S+ 0 0 91 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.921 113.5 46.2 -67.2 -44.9 41.1 63.8 -8.3 266 266 A I H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.934 118.2 40.8 -62.4 -48.8 43.6 62.5 -10.8 267 267 A F H X S+ 0 0 0 -4,-2.7 4,-2.6 -5,-0.2 -2,-0.2 0.857 112.9 53.7 -73.1 -33.1 42.2 59.0 -10.8 268 268 A Y H X S+ 0 0 31 -4,-2.6 4,-2.2 -5,-0.3 -2,-0.2 0.944 112.6 45.6 -64.5 -46.5 38.5 60.1 -10.8 269 269 A R H X>S+ 0 0 70 -4,-2.3 4,-2.1 -5,-0.3 5,-0.6 0.916 112.9 49.4 -61.2 -42.7 39.2 62.3 -13.8 270 270 A A H X>S+ 0 0 0 -4,-2.4 5,-2.7 1,-0.2 4,-1.6 0.935 113.3 48.1 -60.7 -46.3 41.2 59.5 -15.6 271 271 A L H <5S+ 0 0 1 -4,-2.6 -118,-0.3 1,-0.2 -1,-0.2 0.866 119.2 37.0 -59.5 -42.0 38.3 57.0 -14.9 272 272 A T H <5S+ 0 0 46 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.639 131.0 22.5 -95.0 -13.1 35.5 59.3 -16.1 273 273 A Q H <5S+ 0 0 96 -4,-2.1 -3,-0.2 -5,-0.2 -2,-0.2 0.702 128.5 24.0-120.5 -32.1 37.2 61.1 -19.1 274 274 A Y T < - 0 0 60 -122,-0.1 3,-1.7 -2,-0.0 -120,-0.1 -0.774 41.6 -88.3-134.1 174.7 37.9 53.0 -22.0 277 277 A P T 3 S+ 0 0 61 0, 0.0 -121,-2.7 0, 0.0 -123,-0.1 0.812 126.6 39.8 -60.9 -25.9 36.8 49.4 -21.8 278 278 A T T 3 S+ 0 0 97 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.247 80.5 144.2-108.6 12.5 40.1 48.1 -23.3 279 279 A S < - 0 0 4 -3,-1.7 -115,-0.2 -126,-0.1 2,-0.2 -0.273 32.0-158.3 -54.8 132.9 42.6 50.4 -21.5 280 280 A N > - 0 0 60 -120,-0.1 4,-2.3 -119,-0.1 5,-0.2 -0.437 36.1 -90.2-100.5 179.2 45.8 48.7 -20.6 281 281 A F H > S+ 0 0 1 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.918 126.9 51.9 -60.6 -42.4 48.4 49.8 -18.0 282 282 A S H > S+ 0 0 54 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.915 110.8 48.9 -59.3 -40.1 50.3 52.0 -20.4 283 283 A Q H > S+ 0 0 96 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.852 107.4 55.1 -70.1 -33.0 47.1 53.7 -21.4 284 284 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.920 106.4 51.7 -61.3 -44.4 46.2 54.2 -17.7 285 285 A R H X S+ 0 0 29 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.961 112.1 45.9 -56.4 -50.7 49.6 56.0 -17.3 286 286 A A H X S+ 0 0 61 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.896 112.5 50.3 -59.2 -42.0 48.7 58.3 -20.2 287 287 A A H X S+ 0 0 7 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.880 112.7 46.9 -61.7 -45.9 45.2 58.9 -18.8 288 288 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 5,-0.2 0.895 111.9 49.8 -63.9 -41.0 46.6 59.8 -15.4 289 289 A V H X S+ 0 0 27 -4,-2.7 4,-2.2 -5,-0.3 -2,-0.2 0.935 113.3 47.0 -63.7 -44.7 49.3 62.0 -16.8 290 290 A Q H X S+ 0 0 86 -4,-2.6 4,-2.6 -5,-0.2 -2,-0.2 0.910 112.0 50.0 -63.8 -42.0 46.6 63.8 -18.9 291 291 A S H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.933 111.9 47.3 -63.8 -45.4 44.2 64.2 -16.0 292 292 A A H X>S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 5,-0.7 0.888 112.1 51.0 -62.5 -37.3 47.0 65.6 -13.7 293 293 A T H X5S+ 0 0 38 -4,-2.2 4,-1.6 -5,-0.2 -2,-0.2 0.926 109.6 50.0 -64.6 -45.6 48.0 68.0 -16.6 294 294 A D H <5S+ 0 0 60 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.883 120.3 36.7 -56.2 -42.8 44.3 69.1 -16.9 295 295 A L H <5S+ 0 0 66 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.832 136.8 11.7 -82.4 -36.5 44.1 69.8 -13.2 296 296 A Y H <5S- 0 0 64 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.529 108.1 -97.7-127.0 -16.0 47.5 71.1 -12.2 297 297 A G ><< - 0 0 28 -4,-1.6 3,-1.9 -5,-0.7 6,-0.4 0.122 33.4 -86.8 103.9 149.6 49.3 72.0 -15.4 298 298 A S T 3 S+ 0 0 83 1,-0.3 -1,-0.1 -5,-0.2 -5,-0.1 0.749 124.7 47.7 -61.0 -26.3 51.9 70.2 -17.5 299 299 A T T 3 S+ 0 0 137 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.317 90.3 123.0 -97.4 10.8 54.9 71.5 -15.5 300 300 A S S <> S- 0 0 15 -3,-1.9 4,-2.0 1,-0.1 5,-0.1 -0.213 72.5-124.7 -76.8 159.2 53.4 70.7 -12.2 301 301 A Q H > S+ 0 0 97 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.849 111.3 62.5 -62.2 -35.1 54.8 68.5 -9.5 302 302 A E H > S+ 0 0 24 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.926 106.0 43.1 -62.3 -48.7 51.6 66.5 -9.7 303 303 A V H > S+ 0 0 4 -6,-0.4 4,-2.4 -11,-0.2 -1,-0.2 0.930 113.2 53.1 -60.6 -46.0 52.3 65.5 -13.2 304 304 A A H X S+ 0 0 44 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.906 110.2 47.9 -52.6 -45.2 56.0 64.8 -12.3 305 305 A S H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 -1,-0.2 0.850 107.0 54.7 -69.7 -38.1 54.9 62.5 -9.5 306 306 A V H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.2 5,-0.2 0.956 111.7 46.6 -58.4 -45.5 52.4 60.6 -11.6 307 307 A K H X S+ 0 0 91 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.914 112.5 48.5 -62.3 -45.4 55.3 59.9 -14.1 308 308 A Q H X S+ 0 0 73 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.889 110.0 52.5 -60.6 -41.7 57.7 58.8 -11.3 309 309 A A H X S+ 0 0 0 -4,-2.5 4,-1.3 2,-0.2 -2,-0.2 0.929 111.7 44.8 -62.9 -47.9 55.1 56.5 -9.7 310 310 A F H <>S+ 0 0 0 -4,-2.3 5,-2.7 1,-0.2 3,-0.3 0.910 113.0 51.8 -65.4 -39.0 54.4 54.7 -13.0 311 311 A D H ><5S+ 0 0 44 -4,-2.6 3,-1.6 3,-0.2 -2,-0.2 0.916 105.5 56.7 -54.2 -46.9 58.2 54.5 -13.7 312 312 A A H 3<5S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.821 110.6 43.0 -58.7 -34.9 58.7 53.0 -10.2 313 313 A V T 3<5S- 0 0 0 -4,-1.3 -96,-3.0 -3,-0.3 -1,-0.3 0.307 118.8-110.2 -94.1 5.0 56.3 50.2 -11.0 314 314 A G T < 5S+ 0 0 23 -3,-1.6 2,-0.6 -4,-0.3 -3,-0.2 0.729 71.0 138.5 81.9 22.1 57.7 49.6 -14.5 315 315 A V < 0 0 3 -5,-2.7 -1,-0.2 -6,-0.1 -2,-0.1 -0.917 360.0 360.0-108.1 113.8 54.8 51.0 -16.5 316 316 A K 0 0 164 -2,-0.6 -31,-0.2 -3,-0.1 -30,-0.1 -0.698 360.0 360.0-103.7 360.0 55.7 53.1 -19.4 317 ! 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 0.0 318 322 A X 0 0 160 0, 0.0 -105,-0.0 0, 0.0 -86,-0.0 0.000 360.0 360.0 360.0 360.0 46.3 36.6 -3.7 319 ! 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 0.0 320 323 A X 0 0 224 0, 0.0 -108,-0.1 0, 0.0 -107,-0.0 0.000 360.0 360.0 360.0 360.0 49.5 33.2 -1.2 321 ! 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 0.0 322 999 A X 0 0 71 0, 0.0 -208,-0.2 0, 0.0 -210,-0.0 0.000 360.0 360.0 360.0 360.0 35.5 40.3 -5.5