==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-AUG-11 3T8F . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR A.BIELA,A.HEINE,G.KLEBE . 316 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12622.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 226 71.5 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 10.8 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 . 20 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 33.5 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 80 0, 0.0 2,-0.5 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 159.4 38.1 28.4 -0.4 2 2 A T + 0 0 135 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.739 360.0 103.3 -85.6 128.1 40.2 25.3 0.4 3 3 A G - 0 0 41 -2,-0.5 2,-0.4 23,-0.0 22,-0.2 -0.938 68.5 -64.8-175.5-164.7 39.9 24.2 4.0 4 4 A T E -A 24 0A 88 20,-1.9 20,-2.9 -2,-0.3 2,-0.2 -0.875 49.2-107.7-111.9 142.6 38.3 21.6 6.3 5 5 A S E +A 23 0A 70 -2,-0.4 18,-0.2 18,-0.2 2,-0.2 -0.476 46.0 172.0 -70.7 132.3 34.6 21.2 6.9 6 6 A T E -A 22 0A 31 16,-2.7 16,-2.5 -2,-0.2 2,-0.5 -0.761 30.2-123.5-133.7 172.3 33.5 22.4 10.3 7 7 A V E -A 21 0A 90 -2,-0.2 14,-0.2 14,-0.2 2,-0.1 -0.951 27.5-175.8-128.8 111.7 30.2 23.0 12.2 8 8 A G E -A 20 0A 1 12,-2.7 12,-2.2 -2,-0.5 2,-0.3 -0.407 12.5-141.8 -94.5 174.9 29.5 26.4 13.6 9 9 A V E +Ab 19 61A 20 51,-1.7 53,-3.1 10,-0.2 2,-0.3 -0.991 30.7 135.9-139.6 146.0 26.6 27.5 15.8 10 10 A G E -Ab 18 62A 0 8,-2.1 8,-2.5 -2,-0.3 2,-0.4 -0.931 45.1 -87.9-166.5-169.4 24.6 30.8 15.8 11 11 A R E -A 17 0A 103 51,-2.2 60,-0.2 -2,-0.3 6,-0.2 -0.968 32.7-140.7-123.8 134.3 21.3 32.5 16.0 12 12 A G > - 0 0 4 4,-2.6 3,-2.1 -2,-0.4 56,-0.2 -0.168 41.3 -81.2 -83.4-177.5 19.0 33.4 13.1 13 13 A V T 3 S+ 0 0 30 55,-0.6 55,-0.1 1,-0.3 122,-0.1 0.808 129.7 48.9 -54.3 -36.4 16.9 36.5 12.4 14 14 A L T 3 S- 0 0 92 54,-0.1 -1,-0.3 121,-0.1 178,-0.0 0.336 122.3-102.7 -91.5 8.0 14.1 35.3 14.7 15 15 A G S < S+ 0 0 44 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.568 73.8 141.6 87.9 9.1 16.5 34.4 17.6 16 16 A D - 0 0 56 1,-0.0 -4,-2.6 -5,-0.0 2,-0.3 -0.646 48.7-125.1 -87.9 140.5 16.5 30.7 17.1 17 17 A Q E +A 11 0A 125 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.641 37.1 163.8 -85.4 136.7 19.7 28.7 17.5 18 18 A K E -A 10 0A 16 -8,-2.5 -8,-2.1 -2,-0.3 2,-0.3 -0.995 35.7-117.9-148.3 155.3 21.0 26.5 14.7 19 19 A N E -A 9 0A 103 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.687 31.4-164.2 -85.9 143.8 24.1 24.7 13.6 20 20 A I E -A 8 0A 3 -12,-2.2 -12,-2.7 -2,-0.3 2,-0.5 -0.986 22.4-116.0-132.1 146.1 25.6 25.7 10.3 21 21 A N E +A 7 0A 41 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.671 44.5 169.2 -80.2 122.4 28.2 24.1 8.0 22 22 A T E -A 6 0A 1 -16,-2.5 -16,-2.7 -2,-0.5 2,-0.4 -0.662 29.7-126.5-125.8 177.5 31.3 26.1 7.7 23 23 A T E -AC 5 29A 0 6,-1.9 6,-3.0 -18,-0.2 2,-0.6 -0.997 18.3-144.6-131.8 129.4 34.9 25.8 6.4 24 24 A Y E +AC 4 28A 97 -20,-2.9 -20,-1.9 -2,-0.4 4,-0.2 -0.840 39.8 136.4-101.2 123.4 38.0 26.5 8.4 25 25 A S S S- 0 0 49 2,-2.8 2,-2.6 -2,-0.6 -2,-0.0 -0.617 95.7 -47.2-157.1 93.6 41.1 28.1 6.9 26 26 A T S S+ 0 0 110 -2,-0.1 2,-0.2 32,-0.0 -2,-0.1 -0.368 140.4 37.7 69.6 -59.3 42.5 30.7 9.3 27 27 A Y S S- 0 0 114 -2,-2.6 -2,-2.8 -4,-0.1 2,-0.6 -0.693 93.0-111.7-104.4 165.5 38.9 32.0 9.5 28 28 A Y E -CD 24 57A 57 29,-3.0 29,-2.2 -2,-0.2 2,-0.3 -0.917 40.5-161.7 -94.4 121.2 35.6 30.1 9.7 29 29 A Y E -CD 23 56A 49 -6,-3.0 2,-2.2 -2,-0.6 -6,-1.9 -0.771 29.8-112.9-106.5 149.5 33.8 30.8 6.4 30 30 A L S S+ 0 0 0 25,-1.9 11,-2.5 11,-0.3 2,-0.4 -0.567 72.4 129.1 -76.7 78.3 30.1 30.4 5.6 31 31 A Q E -E 40 0B 9 -2,-2.2 2,-0.7 9,-0.2 9,-0.2 -0.949 44.3-160.0-139.6 111.0 30.9 27.7 3.1 32 32 A D E > +E 39 0B 2 7,-2.8 7,-1.4 -2,-0.4 3,-0.5 -0.862 11.6 178.5 -98.0 109.6 29.0 24.4 3.4 33 33 A N T 3 + 0 0 56 -2,-0.7 -1,-0.1 -11,-0.3 5,-0.1 0.451 66.2 81.9 -90.0 -1.1 30.9 21.6 1.6 34 34 A T T 3 S+ 0 0 85 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.563 85.5 61.7 -82.3 -8.8 28.3 18.9 2.5 35 35 A R S X S- 0 0 45 -3,-0.5 3,-2.4 4,-0.1 -1,-0.1 -0.966 111.7 -61.8-128.1 116.8 25.9 19.8 -0.3 36 36 A G T 3 S- 0 0 30 -2,-0.5 3,-0.1 1,-0.3 62,-0.1 -0.158 112.1 -21.9 52.1-134.4 26.8 19.6 -4.0 37 37 A N T 3 S- 0 0 111 60,-1.0 -1,-0.3 1,-0.3 62,-0.2 0.018 118.7 -75.7 -97.2 27.1 29.7 21.9 -5.0 38 38 A G < - 0 0 2 -3,-2.4 62,-2.4 61,-0.1 2,-0.4 0.056 29.3-113.1 107.3 153.2 29.0 24.1 -2.0 39 39 A I E -Ef 32 100B 1 -7,-1.4 -7,-2.8 60,-0.2 2,-0.4 -0.999 35.4-169.6-119.6 127.0 26.8 26.7 -0.5 40 40 A F E -Ef 31 101B 20 60,-3.2 62,-2.1 -2,-0.4 2,-0.4 -0.972 7.4-162.6-126.4 128.1 28.5 30.0 -0.0 41 41 A T E - f 0 102B 0 -11,-2.5 14,-2.7 -2,-0.4 -11,-0.3 -0.952 11.6-164.6-119.2 134.4 27.2 33.0 1.9 42 42 A Y E -Gf 54 103B 25 60,-3.0 62,-2.4 -2,-0.4 2,-0.6 -0.808 20.4-126.0-120.7 154.0 28.6 36.6 1.4 43 43 A D E -Gf 53 104B 22 10,-2.9 10,-1.9 -2,-0.3 62,-0.2 -0.891 15.6-175.3 -99.2 115.0 28.5 39.9 3.2 44 44 A A > - 0 0 4 60,-2.8 3,-2.4 -2,-0.6 5,-0.3 0.515 30.5-142.6 -86.6 -6.2 27.4 42.8 1.0 45 45 A K T 3 - 0 0 104 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.785 61.8 -58.0 56.4 37.5 28.1 45.2 3.9 46 46 A Y T 3 S+ 0 0 109 59,-2.5 -1,-0.3 1,-0.3 60,-0.2 0.485 116.7 105.5 71.4 4.7 25.2 47.5 3.2 47 47 A R S < S- 0 0 172 -3,-2.4 60,-2.3 58,-0.3 -1,-0.3 -0.410 73.3-125.5-106.8-175.5 26.4 48.2 -0.4 48 48 A T + 0 0 79 58,-0.2 2,-0.4 -2,-0.1 -3,-0.1 0.303 69.5 111.9-118.4 4.8 25.2 47.0 -3.8 49 49 A T S S- 0 0 97 -5,-0.3 -2,-0.1 2,-0.1 58,-0.1 -0.692 70.9-100.0 -79.8 131.7 28.4 45.6 -5.3 50 50 A L S S- 0 0 54 -2,-0.4 -2,-0.1 1,-0.2 -6,-0.0 -0.887 81.7 -3.6-120.4 147.9 28.0 41.8 -5.5 51 51 A P S S- 0 0 44 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.995 80.2-167.0 -81.9 -11.5 28.7 39.3 -4.2 52 52 A G - 0 0 32 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.726 48.1 -24.7 92.8-151.8 30.7 41.1 -1.6 53 53 A S E -G 43 0B 51 -10,-1.9 -10,-2.9 -2,-0.3 -8,-0.1 -0.807 66.8-105.2-105.5 137.7 33.1 39.1 0.6 54 54 A L E -G 42 0B 31 -2,-0.4 -12,-0.3 -12,-0.2 2,-0.2 -0.360 55.6 -96.4 -56.7 131.3 32.8 35.5 1.5 55 55 A W - 0 0 11 -14,-2.7 -25,-1.9 -25,-0.3 2,-0.4 -0.329 48.6-170.7 -64.8 119.1 31.5 35.6 5.1 56 56 A A E -D 29 0A 46 -2,-0.2 2,-0.4 -27,-0.2 -27,-0.2 -0.902 7.8-179.8-114.1 137.3 34.5 35.2 7.5 57 57 A D E -D 28 0A 22 -29,-2.2 -29,-3.0 -2,-0.4 3,-0.1 -0.999 24.3-143.2-138.9 138.2 34.2 34.7 11.3 58 58 A A S S+ 0 0 75 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.823 94.3 22.4 -71.0 -33.2 37.0 34.3 13.8 59 59 A D S S- 0 0 95 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.386 95.6-113.9-123.5 4.3 35.5 31.7 16.2 60 60 A N S S+ 0 0 13 1,-0.2 -51,-1.7 -32,-0.2 2,-0.4 0.657 81.3 117.3 69.5 16.1 32.7 29.8 14.4 61 61 A Q E -b 9 0A 83 -53,-0.2 -2,-0.3 -51,-0.0 2,-0.3 -0.972 43.8-171.9-116.5 130.1 30.1 31.3 16.7 62 62 A F E +b 10 0A 0 -53,-3.1 -51,-2.2 -2,-0.4 9,-0.1 -0.492 40.7 122.1-125.7 61.6 27.5 33.4 14.9 63 63 A F + 0 0 66 -53,-0.3 2,-0.1 -2,-0.3 -1,-0.1 0.343 40.2 111.2-106.6 1.7 25.4 35.0 17.7 64 64 A A S >> S- 0 0 49 -3,-0.2 3,-1.0 1,-0.1 4,-1.0 -0.484 76.8-120.6 -76.1 149.8 25.9 38.7 16.8 65 65 A S G >4 S+ 0 0 116 1,-0.3 3,-0.9 2,-0.2 -1,-0.1 0.904 115.9 55.8 -54.0 -41.2 23.0 40.7 15.5 66 66 A Y G 34 S+ 0 0 70 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.775 104.6 55.0 -64.0 -25.3 24.9 41.4 12.3 67 67 A D G X> S+ 0 0 18 -3,-1.0 4,-2.4 1,-0.2 3,-0.7 0.744 85.2 84.7 -77.1 -26.5 25.4 37.6 11.8 68 68 A A H S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.862 114.0 49.8 -65.2 -31.3 20.8 37.2 8.3 70 70 A A H <> S+ 0 0 0 -3,-0.7 4,-2.4 -4,-0.4 5,-0.3 0.919 107.1 54.1 -70.1 -43.8 23.8 35.3 7.1 71 71 A V H X S+ 0 0 0 -4,-2.4 4,-2.7 -60,-0.2 5,-0.2 0.940 114.1 41.8 -52.2 -50.3 23.1 32.4 9.4 72 72 A D H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 5,-0.4 0.889 112.2 51.5 -72.0 -40.4 19.6 32.0 8.0 73 73 A A H X S+ 0 0 0 -4,-2.2 4,-1.5 -5,-0.2 -1,-0.2 0.928 116.3 43.4 -58.1 -42.7 20.5 32.6 4.3 74 74 A H H X S+ 0 0 3 -4,-2.4 4,-1.5 -5,-0.2 -2,-0.2 0.954 118.1 42.8 -68.0 -51.1 23.1 29.9 4.7 75 75 A Y H X S+ 0 0 85 -4,-2.7 4,-2.0 -5,-0.3 -2,-0.2 0.920 115.1 47.7 -64.9 -46.8 21.0 27.4 6.7 76 76 A Y H X S+ 0 0 21 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.816 106.2 58.0 -70.7 -27.5 17.8 27.8 4.6 77 77 A A H X S+ 0 0 0 -4,-1.5 4,-2.5 -5,-0.4 -1,-0.2 0.904 106.8 51.1 -61.9 -39.0 19.7 27.4 1.4 78 78 A G H X S+ 0 0 0 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.926 109.2 48.4 -61.5 -46.2 20.8 24.1 2.8 79 79 A V H X S+ 0 0 14 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.921 112.3 49.2 -60.6 -43.0 17.2 23.1 3.6 80 80 A T H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.910 109.4 51.7 -64.8 -41.5 16.1 24.1 0.1 81 81 A Y H X S+ 0 0 12 -4,-2.5 4,-2.5 1,-0.2 11,-0.3 0.932 110.3 50.1 -57.1 -46.3 19.0 22.1 -1.5 82 82 A D H X S+ 0 0 39 -4,-2.4 4,-3.1 1,-0.2 5,-0.4 0.890 107.9 53.2 -62.5 -41.3 17.9 19.1 0.6 83 83 A Y H X>S+ 0 0 10 -4,-2.3 4,-2.6 1,-0.2 5,-0.8 0.960 111.9 43.8 -58.5 -52.0 14.3 19.5 -0.6 84 84 A Y H X5S+ 0 0 4 -4,-2.4 6,-2.4 3,-0.2 4,-1.2 0.910 119.7 42.4 -64.1 -39.8 15.1 19.5 -4.2 85 85 A K H X5S+ 0 0 89 -4,-2.5 4,-1.1 4,-0.3 -2,-0.2 0.954 122.2 36.8 -69.4 -50.6 17.6 16.6 -3.9 86 86 A N H <5S+ 0 0 98 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.850 128.2 32.1 -74.3 -36.1 15.6 14.4 -1.6 87 87 A V H <5S+ 0 0 48 -4,-2.6 -3,-0.2 -5,-0.4 -2,-0.2 0.851 135.8 19.4 -92.1 -37.9 12.1 15.1 -3.0 88 88 A H H < - 0 0 54 -2,-0.5 6,-2.6 4,-0.3 4,-0.5 -0.792 62.8 -45.4 -96.7 101.1 21.0 18.4 -7.7 92 92 A S T >4 S- 0 0 6 -2,-0.9 3,-0.8 -11,-0.3 7,-0.1 -0.017 92.5 -54.7 61.3-173.8 21.1 22.2 -7.0 93 93 A Y T 34 S+ 0 0 19 5,-0.3 58,-0.2 1,-0.2 -1,-0.2 0.803 138.8 43.3 -72.1 -27.9 19.4 24.7 -9.3 94 94 A D T 34 S- 0 0 48 -3,-0.2 -1,-0.2 4,-0.1 -2,-0.2 0.453 108.8-117.4 -95.0 -0.8 21.1 23.6 -12.5 95 95 A G S << S+ 0 0 34 -3,-0.8 -4,-0.3 -4,-0.5 -3,-0.2 0.475 102.5 80.6 78.0 2.4 20.7 19.9 -11.8 96 96 A N S S- 0 0 124 -5,-0.2 -4,-0.2 -6,-0.1 -3,-0.1 -0.034 113.7 -95.1-131.0 29.4 24.5 19.5 -11.8 97 97 A N - 0 0 33 -6,-2.6 -60,-1.0 1,-0.2 -5,-0.2 0.815 53.7-172.3 62.1 35.6 25.3 20.7 -8.3 98 98 A A - 0 0 20 -7,-0.5 -5,-0.3 1,-0.1 -1,-0.2 -0.277 35.9 -96.1 -53.2 140.3 26.1 24.3 -9.2 99 99 A A - 0 0 18 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.370 37.3-135.0 -57.3 136.2 27.5 26.2 -6.3 100 100 A I E -f 39 0B 2 -62,-2.4 -60,-3.2 -3,-0.1 2,-0.4 -0.884 24.2-171.4-102.3 119.6 24.8 28.2 -4.5 101 101 A R E +f 40 0B 90 -2,-0.6 19,-2.8 17,-0.3 2,-0.4 -0.929 7.7 176.6-118.0 135.2 25.8 31.8 -3.6 102 102 A S E -fh 41 120B 0 -62,-2.1 -60,-3.0 -2,-0.4 2,-0.4 -0.993 12.8-157.8-132.6 141.5 23.9 34.3 -1.4 103 103 A S E -fh 42 121B 0 17,-2.1 19,-2.5 -2,-0.4 3,-0.2 -0.972 12.1-169.8-116.0 137.4 24.7 37.8 -0.3 104 104 A V E +f 43 0B 1 -62,-2.4 -60,-2.8 -2,-0.4 -59,-0.3 -0.682 63.7 44.6-117.4 174.3 23.1 39.4 2.8 105 105 A H E S+ 0 0 7 17,-0.3 -59,-2.5 -2,-0.2 2,-0.5 0.878 75.4 176.7 54.5 40.5 23.1 43.0 4.1 106 106 A Y E - h 0 123B 33 16,-2.1 18,-0.6 -3,-0.2 4,-0.4 -0.649 49.0 -34.9 -76.9 126.0 22.4 44.2 0.6 107 107 A S S S- 0 0 29 -60,-2.3 2,-0.4 -2,-0.5 -60,-0.1 -0.067 91.1 -61.7 60.0-161.9 22.0 47.9 0.4 108 108 A Q S S- 0 0 156 1,-0.1 3,-0.2 15,-0.1 18,-0.1 -0.987 109.1 -8.8-125.1 131.7 20.3 50.0 3.1 109 109 A G S S+ 0 0 39 16,-0.4 2,-0.7 -2,-0.4 17,-0.3 0.805 85.4 176.6 58.2 32.6 16.7 49.5 4.3 110 110 A Y - 0 0 72 15,-0.4 15,-1.9 -4,-0.4 2,-1.3 -0.594 21.7-163.7 -86.3 111.4 16.2 47.2 1.4 111 111 A N + 0 0 51 -2,-0.7 2,-0.3 -3,-0.2 -1,-0.1 -0.338 61.3 53.8 -91.4 53.8 12.7 45.7 1.4 112 112 A N - 0 0 85 -2,-1.3 11,-2.4 2,-0.0 2,-0.3 -0.982 56.7-148.1-167.2 173.4 13.3 42.9 -1.1 113 113 A A E +I 122 0B 5 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.954 25.3 170.7-147.3 155.1 15.3 39.9 -2.1 114 114 A F E -I 121 0B 56 7,-2.3 7,-2.4 -2,-0.3 2,-0.5 -0.991 39.2-114.9-160.7 163.2 16.1 38.5 -5.5 115 115 A W E -I 120 0B 26 -2,-0.3 5,-0.2 5,-0.2 -13,-0.0 -0.954 26.2-161.8-100.3 123.7 17.9 36.2 -7.8 116 116 A N - 0 0 68 3,-2.4 4,-0.1 -2,-0.5 -1,-0.1 0.293 55.4 -87.2 -94.0 12.7 20.2 38.4 -10.0 117 117 A G S S+ 0 0 42 2,-0.3 3,-0.1 0, 0.0 -2,-0.0 0.092 124.9 35.7 102.1 -17.7 20.8 35.8 -12.7 118 118 A S S S+ 0 0 85 1,-0.4 -17,-0.3 -17,-0.0 2,-0.3 0.500 120.6 8.0-138.5 -19.1 23.8 34.2 -10.8 119 119 A Q S S- 0 0 12 -19,-0.1 -3,-2.4 -16,-0.0 -1,-0.4 -0.983 72.1 -94.5-161.6 164.2 23.1 34.4 -7.0 120 120 A M E -hI 102 115B 0 -19,-2.8 -17,-2.1 -2,-0.3 2,-0.4 -0.667 34.4-164.2 -89.0 148.2 20.6 35.2 -4.3 121 121 A V E -hI 103 114B 0 -7,-2.4 -7,-2.3 -2,-0.3 2,-0.5 -0.999 2.4-166.4-137.2 130.3 20.5 38.6 -2.7 122 122 A Y E - 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0 0 29 -4,-1.7 3,-1.8 -5,-0.6 6,-0.4 0.105 33.1 -86.9 101.8 148.5 -3.0 8.1 -15.2 298 298 A S T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -5,-0.2 -5,-0.1 0.788 125.6 46.6 -60.2 -30.8 -5.7 9.8 -17.3 299 299 A T T 3 S+ 0 0 140 -6,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.292 90.4 123.5 -94.8 10.8 -8.6 8.5 -15.2 300 300 A S S <> S- 0 0 15 -3,-1.8 4,-1.9 1,-0.1 5,-0.1 -0.265 71.5-125.0 -76.1 157.2 -7.0 9.4 -11.9 301 301 A Q H > S+ 0 0 90 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.867 111.9 62.0 -59.5 -37.0 -8.4 11.6 -9.1 302 302 A E H > S+ 0 0 23 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.924 105.2 44.4 -60.1 -46.1 -5.2 13.7 -9.4 303 303 A V H > S+ 0 0 3 -6,-0.4 4,-2.1 -11,-0.2 -1,-0.2 0.926 113.2 51.3 -62.9 -44.2 -5.9 14.6 -13.0 304 304 A A H X S+ 0 0 36 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.902 110.0 50.3 -59.6 -40.3 -9.6 15.4 -12.2 305 305 A S H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.868 106.2 53.9 -69.1 -38.0 -8.5 17.6 -9.3 306 306 A V H X S+ 0 0 0 -4,-2.0 4,-2.2 -5,-0.2 5,-0.2 0.938 111.6 46.5 -58.8 -46.9 -6.0 19.6 -11.5 307 307 A K H X S+ 0 0 92 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.918 111.8 50.8 -61.3 -44.7 -8.9 20.3 -13.9 308 308 A Q H X S+ 0 0 51 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.904 109.7 50.8 -58.2 -44.4 -11.2 21.3 -11.1 309 309 A A H X S+ 0 0 0 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.913 112.1 44.6 -65.3 -45.7 -8.7 23.7 -9.6 310 310 A F H <>S+ 0 0 0 -4,-2.2 5,-2.7 1,-0.2 -1,-0.2 0.894 112.5 53.3 -67.0 -35.9 -8.0 25.5 -12.9 311 311 A D H ><5S+ 0 0 52 -4,-2.5 3,-1.7 -5,-0.2 -2,-0.2 0.929 105.3 55.8 -57.7 -45.0 -11.8 25.6 -13.6 312 312 A A H 3<5S+ 0 0 1 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.829 110.3 43.4 -60.8 -33.9 -12.2 27.2 -10.2 313 313 A V T 3<5S- 0 0 0 -4,-1.4 -96,-3.0 -3,-0.2 -1,-0.3 0.260 118.9-108.9 -96.5 12.1 -9.8 30.0 -11.0 314 314 A G T < 5S+ 0 0 24 -3,-1.7 2,-0.6 1,-0.2 -3,-0.2 0.732 71.4 138.4 74.4 24.6 -11.3 30.5 -14.5 315 315 A V < 0 0 4 -5,-2.7 -1,-0.2 -6,-0.1 -2,-0.1 -0.908 360.0 360.0-106.8 115.3 -8.3 29.1 -16.5 316 316 A K 0 0 165 -2,-0.6 -1,-0.1 -5,-0.1 -5,-0.1 0.541 360.0 360.0-106.5 360.0 -9.3 26.9 -19.4