==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-APR-10 3MSA . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR J.BEHNEN,A.HEINE,G.KLEBE . 316 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12768.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 228 72.2 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 10.8 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 . 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 . 23 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 33.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.2 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 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 86 0, 0.0 2,-0.4 0, 0.0 28,-0.0 0.000 360.0 360.0 360.0 172.9 8.4 51.8 -0.5 2 2 A T + 0 0 131 23,-0.1 2,-0.3 21,-0.0 21,-0.0 -0.786 360.0 95.4 -93.0 133.9 6.2 54.8 0.4 3 3 A G S S- 0 0 41 -2,-0.4 2,-0.4 23,-0.0 22,-0.2 -0.923 70.6 -54.2 178.9-157.1 6.4 56.2 4.0 4 4 A T E -A 24 0A 76 20,-2.0 20,-3.1 -2,-0.3 2,-0.2 -0.933 48.8-114.3-114.4 139.1 8.0 58.7 6.2 5 5 A S E +A 23 0A 71 -2,-0.4 18,-0.3 18,-0.2 2,-0.2 -0.487 44.8 165.7 -72.7 133.7 11.8 59.2 6.7 6 6 A T E -A 22 0A 40 16,-2.7 16,-2.2 -2,-0.2 2,-0.5 -0.792 34.3-117.0-137.5 178.5 13.0 58.3 10.2 7 7 A V E -A 21 0A 90 -2,-0.2 14,-0.2 14,-0.2 2,-0.1 -0.964 28.4-174.2-128.4 115.3 16.3 57.6 12.0 8 8 A G E -A 20 0A 2 12,-2.9 12,-1.9 -2,-0.5 2,-0.3 -0.388 13.0-139.2 -97.9 177.7 17.0 54.2 13.5 9 9 A V E +Ab 19 61A 38 51,-2.0 53,-2.6 10,-0.2 2,-0.3 -0.988 31.7 137.6-138.2 147.1 19.9 53.1 15.7 10 10 A G E -Ab 18 62A 0 8,-2.5 8,-2.7 -2,-0.3 2,-0.4 -0.952 43.9 -94.0-166.9-172.4 21.9 49.9 15.7 11 11 A R E -A 17 0A 107 51,-2.0 60,-0.2 -2,-0.3 6,-0.2 -0.970 32.0-140.3-121.1 138.7 25.3 48.2 15.9 12 12 A G > - 0 0 4 4,-2.4 3,-2.1 -2,-0.4 56,-0.2 -0.092 40.6 -79.1 -84.5-172.0 27.5 47.1 13.0 13 13 A V T 3 S+ 0 0 31 55,-0.5 55,-0.1 1,-0.3 122,-0.1 0.865 129.7 48.1 -57.5 -41.5 29.6 44.0 12.5 14 14 A L T 3 S- 0 0 87 121,-0.1 -1,-0.3 54,-0.1 178,-0.0 0.276 122.6-101.8 -85.1 8.3 32.5 45.3 14.7 15 15 A G S < S+ 0 0 48 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.604 73.4 143.2 88.0 9.6 30.1 46.3 17.5 16 16 A D - 0 0 59 1,-0.0 -4,-2.4 0, 0.0 2,-0.3 -0.704 47.5-126.9 -91.4 136.2 30.0 50.0 16.9 17 17 A Q E +A 11 0A 130 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.602 37.4 162.8 -83.0 134.8 26.8 52.0 17.4 18 18 A K E -A 10 0A 17 -8,-2.7 -8,-2.5 -2,-0.3 2,-0.3 -0.992 36.5-117.8-148.6 157.5 25.5 54.1 14.6 19 19 A N E -A 9 0A 101 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.733 30.7-164.7 -88.5 144.3 22.4 55.9 13.4 20 20 A I E -A 8 0A 3 -12,-1.9 -12,-2.9 -2,-0.3 2,-0.5 -0.974 22.8-115.9-134.5 146.6 20.8 54.8 10.1 21 21 A N E +A 7 0A 41 -2,-0.3 -14,-0.2 -14,-0.2 2,-0.2 -0.719 44.5 168.4 -84.5 121.4 18.3 56.4 7.8 22 22 A T E -A 6 0A 1 -16,-2.2 -16,-2.7 -2,-0.5 2,-0.4 -0.659 29.6-126.7-124.0-179.2 15.1 54.3 7.6 23 23 A T E -AC 5 29A 0 6,-1.9 6,-3.0 -18,-0.3 2,-0.5 -0.995 18.8-142.0-133.8 128.3 11.6 54.7 6.3 24 24 A Y E +AC 4 28A 87 -20,-3.1 -20,-2.0 -2,-0.4 4,-0.2 -0.811 40.0 137.3 -97.8 129.3 8.4 54.0 8.4 25 25 A S S S- 0 0 52 2,-2.7 2,-1.9 -2,-0.5 -23,-0.1 -0.462 94.8 -48.4-163.6 89.7 5.3 52.3 7.0 26 26 A T S S+ 0 0 107 -2,-0.1 2,-0.2 32,-0.0 -2,-0.1 -0.457 139.6 37.0 72.6 -54.8 4.0 49.8 9.5 27 27 A Y S S- 0 0 117 -2,-1.9 -2,-2.7 -4,-0.1 2,-0.6 -0.706 94.4-110.3-105.4 166.9 7.5 48.5 9.8 28 28 A Y E -CD 24 57A 58 29,-3.1 29,-2.1 -2,-0.2 2,-0.3 -0.906 39.0-160.7 -96.6 121.2 10.7 50.4 9.7 29 29 A Y E -CD 23 56A 45 -6,-3.0 2,-2.2 -2,-0.6 -6,-1.9 -0.739 29.5-113.4-103.6 149.9 12.6 49.6 6.5 30 30 A L S S+ 0 0 0 25,-2.1 11,-2.3 11,-0.3 2,-0.4 -0.546 71.5 130.5 -78.2 79.9 16.3 50.0 5.6 31 31 A Q E -E 40 0B 9 -2,-2.2 2,-0.7 9,-0.2 9,-0.2 -0.952 43.1-160.4-139.3 108.6 15.4 52.7 3.0 32 32 A D E > +E 39 0B 2 7,-2.8 7,-1.4 -2,-0.4 3,-0.5 -0.871 12.0 177.6 -95.1 107.3 17.4 55.9 3.2 33 33 A N T 3 + 0 0 60 -2,-0.7 -1,-0.1 -11,-0.3 -28,-0.1 0.422 67.0 80.2 -89.0 1.0 15.6 58.8 1.4 34 34 A T T 3 S+ 0 0 82 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.552 86.3 62.1 -88.2 -9.5 18.1 61.4 2.2 35 35 A R S X S- 0 0 48 -3,-0.5 3,-2.5 4,-0.1 -1,-0.1 -0.958 110.7 -63.1-125.5 115.8 20.5 60.3 -0.6 36 36 A G T 3 S- 0 0 30 -2,-0.5 62,-0.1 1,-0.3 3,-0.1 -0.190 110.5 -21.7 55.6-134.0 19.6 60.5 -4.3 37 37 A N T 3 S- 0 0 106 60,-1.5 -1,-0.3 1,-0.3 62,-0.2 0.216 120.3 -71.4 -93.9 15.1 16.8 58.2 -5.3 38 38 A G < - 0 0 2 -3,-2.5 62,-2.4 60,-0.2 2,-0.4 -0.106 30.2-116.3 115.7 145.5 17.3 56.1 -2.2 39 39 A I E -Ef 32 100B 0 -7,-1.4 -7,-2.8 60,-0.2 2,-0.4 -0.999 36.8-172.3-116.2 124.5 19.6 53.6 -0.5 40 40 A F E -Ef 31 101B 19 60,-2.9 62,-2.0 -2,-0.4 2,-0.4 -0.986 9.8-162.0-126.6 128.2 17.9 50.2 0.0 41 41 A T E - f 0 102B 0 -11,-2.3 14,-2.8 -2,-0.4 -11,-0.3 -0.958 11.1-165.7-120.5 135.4 19.1 47.2 2.0 42 42 A Y E -Gf 54 103B 29 60,-3.0 62,-2.5 -2,-0.4 2,-0.6 -0.796 21.0-126.7-118.8 152.0 17.7 43.7 1.6 43 43 A D E -Gf 53 104B 20 10,-2.6 10,-2.0 -2,-0.3 62,-0.2 -0.903 15.2-174.8 -95.9 113.9 17.8 40.4 3.4 44 44 A A > - 0 0 4 60,-3.0 3,-2.0 -2,-0.6 5,-0.3 0.486 31.4-141.1 -87.1 -3.0 18.9 37.5 1.2 45 45 A K T 3 - 0 0 110 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.784 62.5 -56.5 52.7 41.8 18.2 35.1 4.1 46 46 A Y T 3 S+ 0 0 110 59,-2.5 -1,-0.3 1,-0.3 2,-0.2 0.600 117.9 102.9 68.5 18.5 21.1 32.8 3.5 47 47 A R S < S- 0 0 174 -3,-2.0 60,-1.8 58,-0.4 -1,-0.3 -0.588 73.8-126.0-120.3-178.3 20.0 32.1 -0.1 48 48 A T + 0 0 77 -2,-0.2 2,-0.5 58,-0.2 -3,-0.1 0.238 68.9 114.9-123.2 11.9 21.1 33.3 -3.5 49 49 A T S S- 0 0 106 -5,-0.3 -2,-0.2 2,-0.1 58,-0.1 -0.789 71.2-103.1 -79.2 121.6 17.9 34.6 -4.9 50 50 A L S S- 0 0 52 -2,-0.5 -2,-0.1 1,-0.2 71,-0.0 -0.804 82.1 -0.5-113.5 147.0 18.3 38.4 -5.3 51 51 A P S S- 0 0 46 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.997 79.0-165.1 -83.6 -10.1 17.6 40.9 -4.1 52 52 A G - 0 0 37 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.715 49.0 -31.0 92.1-155.5 15.6 39.1 -1.3 53 53 A S E -G 43 0B 47 -10,-2.0 -10,-2.6 -2,-0.3 -8,-0.1 -0.821 65.6 -99.6-111.0 146.7 13.2 41.3 0.7 54 54 A L E -G 42 0B 31 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.3 -0.319 56.0 -98.6 -55.9 131.0 13.5 44.9 1.7 55 55 A W - 0 0 12 -14,-2.8 -25,-2.1 -25,-0.3 2,-0.4 -0.406 48.1-172.3 -63.9 121.8 14.8 44.9 5.3 56 56 A A E +D 29 0A 45 -2,-0.3 2,-0.3 -27,-0.2 -27,-0.2 -0.925 8.7 180.0-120.4 137.9 12.0 45.3 7.7 57 57 A D E -D 28 0A 22 -29,-2.1 -29,-3.1 -2,-0.4 3,-0.2 -0.997 25.6-139.5-138.1 137.3 12.2 45.8 11.5 58 58 A A S S+ 0 0 73 -2,-0.3 -1,-0.1 -31,-0.2 -29,-0.1 0.795 95.8 19.8 -69.0 -31.4 9.4 46.3 14.0 59 59 A D S S- 0 0 104 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.334 96.3-111.2-131.1 9.0 11.0 49.0 16.2 60 60 A N S S+ 0 0 21 1,-0.2 -51,-2.0 -3,-0.2 2,-0.5 0.662 81.5 116.5 67.4 16.5 13.8 50.8 14.4 61 61 A Q E -b 9 0A 30 -53,-0.2 2,-0.3 -51,-0.0 -2,-0.3 -0.976 43.2-172.1-119.4 128.4 16.4 49.4 16.7 62 62 A F E +b 10 0A 0 -53,-2.6 -51,-2.0 -2,-0.5 9,-0.1 -0.579 39.5 123.3-124.6 63.9 19.0 47.1 15.0 63 63 A F + 0 0 68 -2,-0.3 -1,-0.1 -53,-0.3 2,-0.1 0.346 38.9 109.5-108.4 0.5 21.1 45.5 17.7 64 64 A A S >> S- 0 0 50 -3,-0.2 4,-1.1 1,-0.1 3,-1.0 -0.491 77.8-118.5 -71.8 151.8 20.6 41.9 17.0 65 65 A S G >4 S+ 0 0 119 1,-0.3 3,-0.8 2,-0.2 -1,-0.1 0.903 116.9 56.2 -53.6 -44.4 23.6 39.9 15.6 66 66 A Y G 34 S+ 0 0 74 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.779 105.2 53.9 -57.7 -29.8 21.5 39.2 12.5 67 67 A D G X> S+ 0 0 17 -3,-1.0 4,-2.4 1,-0.2 3,-0.7 0.762 85.8 83.4 -77.1 -27.4 21.0 42.9 12.0 68 68 A A H S+ 0 0 5 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.884 113.1 50.0 -65.4 -32.3 25.6 43.2 8.4 70 70 A A H <> S+ 0 0 0 -3,-0.7 4,-2.4 -4,-0.4 5,-0.3 0.907 107.3 53.9 -66.7 -44.7 22.6 45.1 7.2 71 71 A V H X S+ 0 0 0 -4,-2.4 4,-2.7 -60,-0.2 5,-0.2 0.939 114.1 41.8 -51.8 -47.7 23.4 48.1 9.4 72 72 A D H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 5,-0.4 0.889 112.1 52.2 -75.9 -38.4 26.9 48.3 7.9 73 73 A A H X S+ 0 0 0 -4,-2.2 4,-1.4 -5,-0.2 -1,-0.2 0.924 116.1 42.9 -60.1 -40.7 25.9 47.7 4.3 74 74 A H H X S+ 0 0 3 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.947 118.0 43.7 -70.4 -50.8 23.3 50.5 4.6 75 75 A Y H X S+ 0 0 98 -4,-2.7 4,-1.9 -5,-0.3 -2,-0.2 0.927 114.4 47.6 -64.1 -46.1 25.5 52.9 6.5 76 76 A Y H X S+ 0 0 24 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.805 105.9 58.9 -74.5 -26.6 28.7 52.5 4.4 77 77 A A H X S+ 0 0 0 -4,-1.4 4,-2.6 -5,-0.4 -1,-0.2 0.912 107.4 49.0 -59.2 -41.1 26.6 52.8 1.2 78 78 A G H X S+ 0 0 0 -4,-1.5 4,-2.6 2,-0.2 -2,-0.2 0.919 109.7 49.9 -62.0 -43.5 25.7 56.2 2.6 79 79 A V H X S+ 0 0 15 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.917 112.1 47.9 -63.2 -42.7 29.3 57.1 3.3 80 80 A T H X S+ 0 0 5 -4,-2.4 4,-2.2 2,-0.2 5,-0.2 0.916 110.8 51.9 -62.0 -45.0 30.4 56.1 -0.2 81 81 A Y H X S+ 0 0 15 -4,-2.6 4,-2.4 1,-0.2 11,-0.3 0.922 110.5 48.9 -54.3 -51.1 27.5 58.1 -1.6 82 82 A D H X S+ 0 0 40 -4,-2.6 4,-2.9 1,-0.2 5,-0.4 0.886 107.5 55.1 -61.8 -38.2 28.6 61.1 0.4 83 83 A Y H X>S+ 0 0 10 -4,-2.3 4,-2.6 1,-0.2 5,-0.7 0.969 111.6 42.5 -56.6 -54.9 32.3 60.7 -0.7 84 84 A Y H X5S+ 0 0 14 -4,-2.2 6,-2.6 3,-0.2 4,-1.2 0.903 119.6 43.8 -65.3 -35.8 31.4 60.8 -4.4 85 85 A K H X5S+ 0 0 89 -4,-2.4 4,-1.1 4,-0.3 -2,-0.2 0.968 121.3 36.1 -71.6 -51.7 28.9 63.6 -4.0 86 86 A N H <5S+ 0 0 99 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.825 128.5 33.2 -73.9 -37.2 30.9 65.9 -1.7 87 87 A V H <5S+ 0 0 50 -4,-2.6 -3,-0.2 -5,-0.4 -2,-0.2 0.843 135.2 18.7 -91.8 -36.7 34.4 65.2 -3.2 88 88 A H H < S- 0 0 9 -2,-1.0 3,-1.0 -11,-0.3 7,-0.1 0.024 90.1 -55.1 60.6-174.6 25.4 58.1 -7.4 93 93 A Y T 3 S+ 0 0 59 5,-0.3 -1,-0.2 1,-0.3 58,-0.1 0.841 137.3 42.2 -75.0 -27.2 27.0 55.7 -9.8 94 94 A D T 3 S- 0 0 36 -3,-0.2 -1,-0.3 4,-0.1 -2,-0.2 0.454 110.4-116.3 -91.5 -1.7 25.3 56.8 -13.0 95 95 A G S < S+ 0 0 34 -3,-1.0 -4,-0.3 -4,-0.3 -3,-0.2 0.450 102.1 81.5 80.9 -2.8 25.6 60.5 -12.1 96 96 A N S S- 0 0 123 -6,-0.1 -4,-0.2 -5,-0.0 -3,-0.1 -0.029 113.3 -92.4-130.3 35.0 21.8 60.9 -11.9 97 97 A N - 0 0 34 -6,-2.6 -60,-1.5 1,-0.2 -5,-0.2 0.755 53.8-171.6 60.8 35.0 21.1 59.6 -8.4 98 98 A A - 0 0 14 -7,-0.4 -5,-0.3 -62,-0.1 -1,-0.2 -0.205 34.9 -95.7 -47.6 137.8 20.4 55.9 -9.3 99 99 A A - 0 0 19 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.352 33.2-137.7 -55.4 138.3 19.1 54.0 -6.4 100 100 A I E -f 39 0B 10 -62,-2.4 -60,-2.9 -3,-0.1 2,-0.4 -0.927 24.4-174.3-104.3 118.3 21.7 52.0 -4.4 101 101 A R E -f 40 0B 90 -2,-0.6 19,-2.6 17,-0.3 2,-0.3 -0.942 5.0-179.9-117.5 137.4 20.6 48.5 -3.5 102 102 A S E -fh 41 120B 0 -62,-2.0 -60,-3.0 -2,-0.4 2,-0.4 -0.994 12.7-156.6-137.2 141.0 22.4 46.0 -1.3 103 103 A S E -fh 42 121B 0 17,-2.3 19,-2.2 -2,-0.3 2,-0.2 -0.979 12.8-170.3-117.9 133.9 21.6 42.4 -0.1 104 104 A V E +f 43 0B 0 -62,-2.5 -60,-3.0 -2,-0.4 -59,-0.3 -0.641 63.2 44.7-114.0 173.2 23.2 40.9 3.0 105 105 A H S S+ 0 0 6 17,-0.4 -59,-2.5 -2,-0.2 2,-0.5 0.895 74.6 178.9 59.5 41.6 23.2 37.3 4.3 106 106 A Y - 0 0 36 16,-2.1 18,-0.5 -3,-0.2 4,-0.4 -0.666 49.0 -39.4 -78.5 122.8 23.9 36.1 0.9 107 107 A S S S- 0 0 35 -60,-1.8 2,-0.4 -2,-0.5 -60,-0.2 -0.058 91.6 -57.8 58.6-161.5 24.3 32.3 0.8 108 108 A Q S S- 0 0 159 1,-0.1 3,-0.1 15,-0.1 18,-0.1 -0.984 109.4 -12.7-123.7 131.1 26.0 30.4 3.6 109 109 A G S S+ 0 0 41 -2,-0.4 2,-0.7 16,-0.4 17,-0.3 0.786 82.9 172.4 49.0 41.0 29.6 31.0 4.7 110 110 A Y - 0 0 67 -4,-0.4 15,-1.8 15,-0.4 2,-1.3 -0.684 22.9-159.4 -87.5 111.6 30.2 33.0 1.6 111 111 A N + 0 0 54 -2,-0.7 2,-0.3 13,-0.1 -1,-0.1 -0.373 61.0 63.4 -90.1 55.3 33.6 34.7 1.8 112 112 A N - 0 0 71 -2,-1.3 11,-2.5 2,-0.0 2,-0.3 -0.991 55.9-151.1-164.8 169.3 33.1 37.5 -0.8 113 113 A A E +I 122 0B 2 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.965 26.9 170.1-146.5 142.0 31.1 40.6 -1.7 114 114 A F E -I 121 0B 48 7,-2.5 7,-2.1 -2,-0.3 2,-0.5 -0.989 38.4-118.5-155.0 161.4 30.4 41.8 -5.3 115 115 A W E -I 120 0B 27 -2,-0.3 5,-0.2 5,-0.2 -13,-0.0 -0.916 24.2-162.5 -99.9 123.1 28.5 44.1 -7.5 116 116 A N - 0 0 68 3,-2.4 4,-0.1 -2,-0.5 -1,-0.1 0.235 54.1 -87.8 -97.5 16.0 26.3 42.0 -9.8 117 117 A G S S+ 0 0 48 2,-0.2 3,-0.1 1,-0.0 -2,-0.0 0.040 124.1 34.0 100.1 -22.7 25.6 44.6 -12.5 118 118 A S S S+ 0 0 83 1,-0.4 -17,-0.3 -17,-0.0 2,-0.3 0.521 120.9 6.4-132.8 -22.8 22.7 46.1 -10.6 119 119 A Q S S- 0 0 14 -19,-0.1 -3,-2.4 -16,-0.0 -1,-0.4 -0.978 71.8 -90.5-158.8 163.4 23.2 45.8 -6.9 120 120 A M E -hI 102 115B 0 -19,-2.6 -17,-2.3 -2,-0.3 2,-0.4 -0.547 32.6-166.0 -82.9 145.5 25.7 45.0 -4.0 121 121 A V E -hI 103 114B 0 -7,-2.1 -7,-2.5 -2,-0.2 2,-0.4 -0.995 3.0-169.0-135.9 126.6 25.8 41.5 -2.6 122 122 A Y E - 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0 0 23 -5,-1.6 -1,-0.3 -6,-0.1 -2,-0.1 -0.650 61.5 -99.4 -89.4 147.6 51.0 40.4 -5.8 214 214 A P - 0 0 10 0, 0.0 25,-0.2 0, 0.0 -1,-0.1 -0.318 27.4-174.3 -67.4 144.7 53.4 42.2 -8.2 215 215 A D S S+ 0 0 14 1,-0.1 2,-0.3 -7,-0.1 18,-0.0 0.054 73.6 47.5-124.1 20.2 54.7 45.7 -7.5 216 216 A H S > S- 0 0 40 98,-0.1 3,-2.2 1,-0.0 98,-0.2 -0.952 82.0-121.8-161.1 140.6 56.5 46.0 -10.9 217 217 A Y G > S+ 0 0 59 96,-2.7 3,-1.5 1,-0.3 97,-0.1 0.803 111.7 62.6 -57.4 -33.5 55.3 45.4 -14.5 218 218 A S G 3 S+ 0 0 84 1,-0.3 -1,-0.3 95,-0.2 96,-0.1 0.687 102.1 52.8 -66.5 -16.7 58.2 42.9 -15.0 219 219 A K G < S+ 0 0 121 -3,-2.2 -1,-0.3 2,-0.1 -2,-0.2 0.193 83.5 134.9-101.7 9.9 56.6 40.8 -12.2 220 220 A R < - 0 0 99 -3,-1.5 2,-0.4 -4,-0.1 -3,-0.1 -0.196 60.6-114.4 -64.8 151.1 53.2 40.7 -13.9 221 221 A Y - 0 0 89 8,-0.1 12,-0.1 1,-0.1 -1,-0.1 -0.737 28.1-175.6 -85.6 130.0 51.2 37.5 -14.1 222 222 A T + 0 0 123 -2,-0.4 -1,-0.1 -63,-0.0 -2,-0.1 0.449 46.8 102.2-111.7 -7.5 50.8 36.4 -17.8 223 223 A G S S- 0 0 24 1,-0.1 -2,-0.0 6,-0.0 0, 0.0 0.186 76.5-111.2 -70.2-175.5 48.5 33.4 -17.3 224 224 A T S >> S+ 0 0 131 4,-0.1 3,-0.6 3,-0.1 4,-0.6 0.595 78.0 101.8-103.5 -14.5 44.8 32.8 -17.8 225 225 A Q H >> S+ 0 0 61 1,-0.2 4,-1.9 2,-0.2 3,-1.0 -0.327 81.8 26.3 -66.9 160.6 43.6 32.3 -14.2 226 226 A D H 3> S- 0 0 53 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.884 137.8 -64.2 50.4 40.5 41.8 35.1 -12.4 227 227 A N H <4 S- 0 0 107 -3,-0.6 -68,-2.4 1,-0.3 -1,-0.2 0.875 110.3 -37.3 57.0 37.5 40.7 36.4 -15.8 228 228 A G H << S- 0 0 4 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.792 115.3 -56.7 78.6 32.2 44.3 37.1 -16.6 229 229 A G H >X S+ 0 0 0 -4,-1.9 4,-2.7 -5,-0.1 3,-1.8 0.775 77.0 158.3 80.2 30.0 45.2 38.2 -13.1 230 230 A V T 3< S+ 0 0 5 -4,-2.4 4,-0.4 1,-0.3 -64,-0.2 0.838 81.5 40.0 -59.5 -32.4 42.9 41.0 -12.5 231 231 A H T 34 S+ 0 0 74 -5,-0.3 -1,-0.3 2,-0.1 -5,-0.1 0.443 121.9 44.7 -94.5 0.1 43.2 40.7 -8.8 232 232 A I T X4 S+ 0 0 46 -3,-1.8 3,-2.0 -6,-0.2 -2,-0.2 0.799 112.3 43.9-103.4 -60.4 46.9 40.1 -9.0 233 233 A N T >X S+ 0 0 8 -4,-2.7 3,-1.4 1,-0.3 4,-0.7 0.599 92.5 84.2 -68.6 -11.7 48.3 42.6 -11.4 234 234 A S H 3> S+ 0 0 0 -5,-0.5 4,-2.9 -4,-0.4 3,-0.3 0.765 76.8 73.4 -52.8 -28.4 46.1 45.3 -9.8 235 235 A G H <> S+ 0 0 1 -3,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.840 88.4 58.3 -59.7 -30.9 49.1 45.5 -7.4 236 236 A I H <> S+ 0 0 0 -3,-1.4 4,-1.5 2,-0.2 -1,-0.2 0.907 113.1 37.6 -64.7 -42.2 51.2 47.2 -10.0 237 237 A I H X S+ 0 0 1 -4,-0.7 4,-2.8 -3,-0.3 -2,-0.2 0.874 113.3 56.4 -79.3 -37.6 48.7 50.0 -10.3 238 238 A N H X S+ 0 0 2 -4,-2.9 4,-2.9 1,-0.2 -2,-0.2 0.925 108.7 48.6 -56.8 -44.4 47.9 50.1 -6.6 239 239 A K H X S+ 0 0 23 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.901 109.9 51.0 -64.8 -39.9 51.6 50.7 -5.9 240 240 A A H X S+ 0 0 0 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.951 112.2 47.1 -60.6 -47.6 51.7 53.4 -8.5 241 241 A A H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 5,-0.2 0.936 111.0 51.4 -60.7 -46.4 48.7 55.1 -6.8 242 242 A Y H X S+ 0 0 54 -4,-2.9 4,-3.6 -37,-0.2 5,-0.4 0.913 111.2 48.1 -55.4 -43.5 50.2 54.7 -3.4 243 243 A L H X S+ 0 0 3 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.887 106.8 55.8 -68.3 -38.1 53.5 56.3 -4.5 244 244 A I H < S+ 0 0 0 -4,-2.5 14,-2.9 -5,-0.2 15,-0.4 0.942 119.6 33.2 -59.0 -41.5 51.7 59.2 -6.2 245 245 A S H < S+ 0 0 4 -4,-2.0 14,-1.8 12,-0.2 -2,-0.2 0.929 135.0 22.3 -77.8 -48.4 50.0 60.0 -2.8 246 246 A Q H < S- 0 0 88 -4,-3.6 11,-0.3 -5,-0.2 -3,-0.2 0.626 94.1-142.6-102.3 -15.0 52.6 59.0 -0.3 247 247 A G < + 0 0 12 -4,-2.2 2,-0.2 -5,-0.4 9,-0.2 -0.045 31.6 148.0 76.8 173.4 55.9 59.2 -2.2 248 248 A G E -L 255 0E 31 7,-2.1 7,-2.5 -5,-0.1 2,-0.5 -0.774 48.5 -86.7 148.1 177.9 58.8 56.9 -1.9 249 249 A T E -L 254 0E 96 5,-0.2 2,-0.4 -2,-0.2 5,-0.3 -0.993 41.4-178.7-120.0 121.1 61.7 55.2 -3.7 250 250 A H E > S-L 253 0E 18 3,-2.4 3,-2.4 -2,-0.5 -2,-0.0 -0.993 70.4 -13.9-132.0 124.1 60.8 51.9 -5.4 251 251 A Y T 3 S- 0 0 118 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.837 132.0 -52.9 44.1 41.4 63.3 49.8 -7.3 252 252 A G T 3 S+ 0 0 66 1,-0.2 2,-0.5 -3,-0.0 -1,-0.3 0.395 112.8 119.7 84.8 0.0 65.6 52.9 -7.2 253 253 A V E < -L 250 0E 47 -3,-2.4 -3,-2.4 59,-0.1 2,-0.3 -0.905 53.8-144.2-103.1 122.1 63.0 55.3 -8.6 254 254 A S E -L 249 0E 77 -2,-0.5 2,-0.4 -5,-0.3 -5,-0.2 -0.678 13.6-169.0 -89.9 139.3 62.1 58.3 -6.4 255 255 A V E -L 248 0E 9 -7,-2.5 -7,-2.1 -2,-0.3 2,-0.6 -0.995 16.8-140.3-126.4 125.8 58.6 59.7 -6.3 256 256 A V - 0 0 72 -2,-0.4 -9,-0.2 -9,-0.2 2,-0.1 -0.788 28.6-128.7 -85.4 119.2 57.5 62.9 -4.7 257 257 A G - 0 0 33 -2,-0.6 -12,-0.2 -11,-0.3 -11,-0.2 -0.371 23.8-174.5 -71.8 142.5 54.2 62.4 -3.0 258 258 A I - 0 0 26 -14,-2.9 4,-0.4 1,-0.2 -13,-0.2 0.418 46.1-109.9-116.3 1.2 51.3 64.8 -3.6 259 259 A G > - 0 0 24 -14,-1.8 4,-1.9 -15,-0.4 -1,-0.2 0.049 30.1 -73.3 91.6 164.1 48.8 63.5 -1.2 260 260 A R H > S+ 0 0 95 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.825 120.5 55.5 -66.2 -38.5 45.5 61.6 -1.2 261 261 A D H > S+ 0 0 132 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.912 111.3 44.0 -68.1 -39.5 43.1 64.3 -2.3 262 262 A K H > S+ 0 0 80 -4,-0.4 4,-2.9 2,-0.2 5,-0.2 0.903 111.2 54.8 -71.9 -38.6 45.2 65.0 -5.5 263 263 A L H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 5,-0.2 0.928 110.7 47.2 -49.2 -51.3 45.5 61.3 -6.1 264 264 A G H X S+ 0 0 3 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.877 111.8 48.4 -63.4 -42.9 41.7 61.1 -6.0 265 265 A K H X S+ 0 0 93 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.927 113.7 47.8 -65.0 -41.8 41.1 64.1 -8.2 266 266 A I H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.943 116.2 41.2 -66.6 -45.0 43.6 62.7 -10.8 267 267 A F H X S+ 0 0 3 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.867 112.4 54.9 -74.5 -30.9 42.2 59.2 -10.9 268 268 A Y H X S+ 0 0 30 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.2 0.937 111.9 44.7 -61.4 -46.4 38.6 60.3 -10.8 269 269 A R H X>S+ 0 0 71 -4,-2.0 4,-2.0 -5,-0.2 5,-0.5 0.908 113.4 50.3 -66.4 -40.4 39.2 62.5 -13.9 270 270 A A H X>S+ 0 0 0 -4,-2.4 5,-2.5 1,-0.2 4,-1.7 0.927 111.5 49.1 -59.3 -45.2 41.1 59.8 -15.6 271 271 A L H <5S+ 0 0 1 -4,-2.5 -118,-0.6 1,-0.2 -1,-0.2 0.869 119.6 35.3 -60.7 -39.8 38.3 57.3 -14.9 272 272 A T H <5S+ 0 0 45 -4,-1.9 -1,-0.2 -120,-0.1 -2,-0.2 0.619 130.0 25.0 -99.4 -15.7 35.5 59.5 -16.2 273 273 A Q H <5S+ 0 0 92 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.2 0.676 127.8 22.9-119.9 -23.2 37.2 61.4 -19.1 274 274 A Y T < - 0 0 60 -2,-0.1 3,-1.8 -122,-0.1 -120,-0.1 -0.780 41.0 -86.6-132.7 163.7 38.0 53.3 -22.2 277 277 A P T 3 S+ 0 0 64 0, 0.0 -121,-2.5 0, 0.0 -123,-0.1 0.807 124.5 36.2 -53.3 -32.0 36.9 49.7 -22.1 278 278 A T T 3 S+ 0 0 96 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.115 80.8 146.3-112.8 24.5 40.2 48.3 -23.4 279 279 A S < - 0 0 4 -3,-1.8 -115,-0.2 -126,-0.1 2,-0.2 -0.319 31.3-156.4 -59.6 138.5 42.7 50.6 -21.8 280 280 A N > - 0 0 61 -120,-0.1 4,-2.1 -119,-0.1 5,-0.2 -0.451 35.4 -88.0-105.6-175.9 46.0 49.1 -20.9 281 281 A F H > S+ 0 0 2 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.918 126.4 50.9 -61.8 -41.0 48.5 50.1 -18.3 282 282 A S H > S+ 0 0 51 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.904 111.3 49.7 -61.7 -36.7 50.4 52.4 -20.7 283 283 A Q H > S+ 0 0 93 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.847 106.6 55.1 -71.7 -28.7 47.2 54.0 -21.6 284 284 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.3 0.905 106.3 52.2 -66.2 -44.6 46.3 54.5 -17.9 285 285 A R H X S+ 0 0 33 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.959 110.1 48.1 -57.2 -47.6 49.6 56.3 -17.5 286 286 A A H X S+ 0 0 60 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.913 111.8 49.7 -59.3 -42.6 48.8 58.6 -20.3 287 287 A A H X S+ 0 0 7 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.875 111.3 48.3 -62.7 -38.0 45.3 59.3 -18.9 288 288 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.889 112.1 49.8 -71.3 -36.9 46.7 60.1 -15.5 289 289 A V H X S+ 0 0 26 -4,-2.6 4,-2.4 -5,-0.3 -2,-0.2 0.936 112.8 46.2 -67.1 -40.9 49.3 62.4 -17.0 290 290 A Q H X S+ 0 0 85 -4,-2.5 4,-2.8 -5,-0.2 -2,-0.2 0.876 112.1 51.6 -69.7 -34.8 46.7 64.2 -19.0 291 291 A S H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.939 111.3 45.9 -65.3 -47.7 44.3 64.4 -16.0 292 292 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.5 0.888 112.2 53.2 -65.3 -37.0 47.0 65.9 -13.8 293 293 A T H X S+ 0 0 34 -4,-2.4 4,-2.2 3,-0.2 -2,-0.2 0.958 109.5 48.0 -56.9 -54.9 48.0 68.3 -16.7 294 294 A D H < S+ 0 0 62 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.883 120.2 38.4 -48.8 -44.5 44.3 69.4 -17.0 295 295 A L H < S+ 0 0 62 -4,-2.1 -2,-0.2 -5,-0.1 -1,-0.2 0.824 136.1 10.1 -84.0 -36.7 44.1 70.0 -13.2 296 296 A Y H < S- 0 0 70 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.385 109.8 -92.9-128.7 -6.9 47.5 71.4 -12.2 297 297 A G >< - 0 0 30 -4,-2.2 3,-1.4 -5,-0.5 6,-0.3 0.080 32.0 -88.2 102.0 149.6 49.3 72.3 -15.4 298 298 A S T 3 S+ 0 0 96 1,-0.3 -1,-0.1 -5,-0.2 -5,-0.1 0.813 126.9 47.2 -59.2 -29.2 51.8 70.6 -17.8 299 299 A T T 3 S+ 0 0 142 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.382 88.2 121.6 -96.8 0.2 54.6 72.0 -15.6 300 300 A S S <> S- 0 0 17 -3,-1.4 4,-1.6 1,-0.1 5,-0.1 -0.170 71.6-124.5 -68.2 157.9 53.3 71.0 -12.2 301 301 A Q H > S+ 0 0 92 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.815 111.3 66.0 -59.8 -32.8 54.9 68.8 -9.7 302 302 A E H > S+ 0 0 23 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.926 102.4 45.2 -62.8 -42.2 51.7 66.7 -9.8 303 303 A V H > S+ 0 0 4 -6,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.937 112.5 50.8 -66.1 -41.5 52.4 65.7 -13.4 304 304 A A H X S+ 0 0 34 -4,-1.6 4,-2.5 1,-0.2 -1,-0.2 0.887 110.4 50.8 -62.9 -37.2 56.1 64.9 -12.6 305 305 A S H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.846 107.4 51.5 -70.9 -39.2 55.0 62.8 -9.7 306 306 A V H X S+ 0 0 0 -4,-2.2 4,-2.2 -5,-0.2 5,-0.2 0.946 112.0 47.8 -60.2 -48.3 52.5 60.8 -11.8 307 307 A K H X S+ 0 0 92 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.917 111.6 50.3 -59.3 -42.9 55.3 60.1 -14.3 308 308 A Q H X S+ 0 0 51 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.880 108.9 52.2 -60.2 -40.1 57.7 59.1 -11.6 309 309 A A H X S+ 0 0 0 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.923 111.6 44.4 -66.4 -44.7 55.2 56.7 -10.0 310 310 A F H <>S+ 0 0 0 -4,-2.2 5,-2.7 1,-0.2 3,-0.3 0.923 112.7 52.9 -67.1 -38.1 54.5 54.9 -13.3 311 311 A D H ><5S+ 0 0 83 -4,-2.5 3,-1.6 -5,-0.2 -2,-0.2 0.929 104.9 57.1 -56.6 -44.4 58.3 54.8 -14.0 312 312 A A H 3<5S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.821 110.4 41.8 -60.3 -33.1 58.8 53.3 -10.6 313 313 A V T 3<5S- 0 0 0 -4,-1.4 -96,-2.7 -3,-0.3 -1,-0.3 0.290 119.7-105.8-100.3 14.5 56.5 50.3 -11.4 314 314 A G T < 5S+ 0 0 28 -3,-1.6 2,-0.6 -4,-0.3 -3,-0.2 0.719 70.8 140.8 80.8 22.8 57.8 49.8 -14.9 315 315 A V < 0 0 6 -5,-2.7 -1,-0.2 -6,-0.1 -2,-0.1 -0.911 360.0 360.0-109.2 114.0 54.9 51.2 -16.9 316 316 A K 0 0 194 -2,-0.6 -31,-0.2 -5,-0.1 -30,-0.2 -0.553 360.0 360.0 -89.2 360.0 55.9 53.3 -19.9