==== 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 3MS3 . 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) . 12571.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 225 71.2 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 . 19 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 8.9 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 82 0, 0.0 2,-0.5 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 156.4 8.3 52.0 -0.4 2 2 A T + 0 0 131 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.769 360.0 100.0 -84.1 129.8 6.1 55.0 0.4 3 3 A G - 0 0 42 -2,-0.5 2,-0.4 23,-0.0 22,-0.2 -0.950 69.1 -61.7-178.6-157.4 6.4 56.2 4.0 4 4 A T E -A 24 0A 87 20,-1.9 20,-3.0 -2,-0.3 2,-0.2 -0.907 48.7-107.2-118.9 143.4 8.0 58.7 6.2 5 5 A S E +A 23 0A 67 -2,-0.4 2,-0.2 18,-0.2 18,-0.2 -0.501 45.6 168.7 -74.0 132.9 11.7 59.2 6.8 6 6 A T E -A 22 0A 34 16,-2.8 16,-2.8 -2,-0.2 2,-0.5 -0.773 31.7-121.3-135.1 173.0 13.0 58.1 10.2 7 7 A V E -A 21 0A 91 -2,-0.2 14,-0.2 14,-0.2 2,-0.2 -0.972 27.2-175.8-130.9 116.5 16.2 57.4 12.1 8 8 A G E -A 20 0A 1 12,-3.0 12,-2.1 -2,-0.5 2,-0.3 -0.420 12.1-143.5 -98.6 176.1 17.0 54.1 13.6 9 9 A V E +Ab 19 61A 21 51,-1.7 53,-2.8 10,-0.2 2,-0.3 -0.991 30.5 134.1-141.6 148.5 19.9 53.0 15.7 10 10 A G E -Ab 18 62A 0 8,-2.2 8,-2.5 -2,-0.3 2,-0.4 -0.939 46.2 -87.6-167.4-166.7 21.8 49.7 15.8 11 11 A R E -A 17 0A 110 51,-2.0 60,-0.3 -2,-0.3 6,-0.2 -0.960 32.8-141.2-122.9 135.7 25.2 48.0 16.0 12 12 A G > - 0 0 5 4,-2.3 3,-2.1 -2,-0.4 56,-0.2 -0.180 42.0 -79.0 -84.4-172.6 27.4 47.0 13.0 13 13 A V T 3 S+ 0 0 31 55,-0.6 122,-0.1 1,-0.3 55,-0.1 0.793 129.4 49.5 -61.0 -32.5 29.5 43.9 12.5 14 14 A L T 3 S- 0 0 88 54,-0.1 -1,-0.3 121,-0.1 178,-0.0 0.327 122.7-101.4 -91.7 7.4 32.4 45.2 14.6 15 15 A G S < S+ 0 0 48 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.539 73.9 142.5 89.9 9.1 30.1 46.1 17.5 16 16 A D - 0 0 57 1,-0.0 -4,-2.3 -5,-0.0 2,-0.3 -0.671 47.8-127.2 -90.7 137.6 29.9 49.8 16.9 17 17 A Q E +A 11 0A 128 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.3 -0.625 37.0 163.6 -82.0 135.6 26.7 51.8 17.4 18 18 A K E -A 10 0A 15 -8,-2.5 -8,-2.2 -2,-0.3 2,-0.3 -0.988 36.2-116.7-147.0 156.7 25.5 54.0 14.6 19 19 A N E -A 9 0A 100 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.710 30.7-163.2 -85.6 146.5 22.4 55.8 13.5 20 20 A I E -A 8 0A 3 -12,-2.1 -12,-3.0 -2,-0.3 2,-0.5 -0.986 21.9-117.4-132.5 141.8 20.8 54.7 10.2 21 21 A N E +A 7 0A 42 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.671 44.6 171.3 -78.6 123.5 18.2 56.4 7.9 22 22 A T E -A 6 0A 1 -16,-2.8 -16,-2.8 -2,-0.5 2,-0.4 -0.709 28.8-127.9-125.6 176.0 15.0 54.3 7.7 23 23 A T E -AC 5 29A 0 6,-2.1 6,-3.0 -18,-0.2 2,-0.5 -0.993 18.3-143.9-129.5 129.9 11.5 54.6 6.4 24 24 A Y E +AC 4 28A 95 -20,-3.0 -20,-1.9 -2,-0.4 4,-0.2 -0.849 39.4 136.5-102.4 126.4 8.4 53.9 8.3 25 25 A S S S- 0 0 51 2,-2.7 2,-2.2 -2,-0.5 -2,-0.0 -0.598 95.6 -48.2-159.4 89.6 5.2 52.2 6.9 26 26 A T S S+ 0 0 109 -2,-0.1 2,-0.2 32,-0.0 -2,-0.1 -0.443 140.4 38.0 73.2 -58.4 3.9 49.7 9.4 27 27 A Y S S- 0 0 115 -2,-2.2 -2,-2.7 -4,-0.1 2,-0.6 -0.668 93.7-111.5-102.6 164.4 7.5 48.4 9.7 28 28 A Y E -CD 24 57A 57 29,-3.0 29,-2.1 -2,-0.2 2,-0.3 -0.922 39.6-160.5 -96.8 117.2 10.7 50.3 9.7 29 29 A Y E -CD 23 56A 50 -6,-3.0 2,-2.1 -2,-0.6 -6,-2.1 -0.733 29.0-112.9-100.9 149.1 12.6 49.6 6.5 30 30 A L S S+ 0 0 0 25,-2.0 11,-2.5 11,-0.4 2,-0.4 -0.576 72.3 129.5 -77.2 80.7 16.3 50.0 5.6 31 31 A Q E -E 40 0B 8 -2,-2.1 2,-0.7 9,-0.2 9,-0.2 -0.944 43.8-160.3-139.8 110.5 15.4 52.7 3.1 32 32 A D E > +E 39 0B 2 7,-2.9 7,-1.5 -2,-0.4 3,-0.5 -0.876 11.0 179.1 -97.1 109.6 17.4 56.0 3.3 33 33 A N T 3 + 0 0 58 -2,-0.7 -1,-0.1 -11,-0.3 5,-0.1 0.412 67.0 80.6 -89.3 0.1 15.5 58.8 1.5 34 34 A T T 3 S+ 0 0 82 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.572 85.4 61.2 -87.1 -8.5 18.1 61.4 2.4 35 35 A R S X S- 0 0 46 -3,-0.5 3,-2.3 4,-0.1 -1,-0.1 -0.957 111.8 -62.6-126.7 112.9 20.5 60.5 -0.4 36 36 A G T 3 S- 0 0 28 -2,-0.5 3,-0.1 1,-0.3 62,-0.1 -0.197 111.1 -20.5 55.3-138.3 19.6 60.7 -4.1 37 37 A N T 3 S- 0 0 111 60,-1.4 -1,-0.3 1,-0.3 62,-0.2 0.104 119.5 -77.9 -91.4 21.9 16.8 58.4 -5.1 38 38 A G < - 0 0 2 -3,-2.3 62,-2.3 60,-0.1 2,-0.4 0.017 28.8-110.9 108.5 154.2 17.4 56.3 -2.1 39 39 A I E -Ef 32 100B 0 -7,-1.5 -7,-2.9 60,-0.2 2,-0.4 -0.997 36.4-171.2-120.5 126.4 19.6 53.7 -0.5 40 40 A F E -Ef 31 101B 21 60,-3.0 62,-2.1 -2,-0.4 2,-0.4 -0.985 8.7-162.5-127.8 127.7 17.9 50.3 -0.0 41 41 A T E - f 0 102B 0 -11,-2.5 14,-2.7 -2,-0.4 -11,-0.4 -0.951 11.2-165.8-119.8 136.0 19.1 47.3 1.9 42 42 A Y E -Gf 54 103B 26 60,-3.1 62,-2.2 -2,-0.4 2,-0.6 -0.783 20.3-126.5-119.4 154.2 17.7 43.8 1.5 43 43 A D E -Gf 53 104B 21 10,-3.0 10,-2.1 -2,-0.3 62,-0.2 -0.912 14.7-175.0 -99.4 118.3 17.8 40.4 3.3 44 44 A A > - 0 0 3 60,-2.8 3,-2.1 -2,-0.6 5,-0.3 0.524 30.5-142.1 -88.1 -6.4 18.9 37.5 1.1 45 45 A K T 3 - 0 0 105 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.774 62.9 -58.1 56.1 37.5 18.1 35.1 4.0 46 46 A Y T 3 S+ 0 0 105 59,-2.5 -1,-0.3 1,-0.3 2,-0.2 0.530 116.4 104.6 70.9 11.2 21.1 32.9 3.2 47 47 A R S < S- 0 0 178 -3,-2.1 60,-2.1 58,-0.3 -1,-0.3 -0.507 73.9-123.9-109.9-176.1 20.0 32.1 -0.3 48 48 A T S S+ 0 0 79 58,-0.2 2,-0.4 -2,-0.2 -3,-0.1 0.307 70.2 112.5-117.9 9.8 21.2 33.4 -3.7 49 49 A T S S- 0 0 95 -5,-0.3 -2,-0.2 2,-0.1 58,-0.1 -0.668 70.2-100.8 -78.6 132.0 17.9 34.8 -5.2 50 50 A L S S- 0 0 57 -2,-0.4 -2,-0.1 1,-0.2 71,-0.0 -0.918 81.0 -2.4-125.1 149.4 18.4 38.6 -5.4 51 51 A P S S- 0 0 45 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.997 80.1-168.3 -80.7 -8.3 17.7 41.0 -4.2 52 52 A G - 0 0 34 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.708 47.4 -21.7 92.8-154.0 15.6 39.3 -1.5 53 53 A S E -G 43 0B 48 -10,-2.1 -10,-3.0 -2,-0.3 2,-0.1 -0.782 65.3-107.8 -99.6 138.7 13.3 41.3 0.8 54 54 A L E -G 42 0B 30 -2,-0.4 -12,-0.3 -12,-0.2 2,-0.2 -0.421 55.6 -97.5 -58.9 129.7 13.6 44.9 1.6 55 55 A W - 0 0 10 -14,-2.7 -25,-2.0 -25,-0.3 2,-0.4 -0.366 48.4-170.8 -65.4 122.3 14.8 44.8 5.2 56 56 A A E +D 29 0A 46 -2,-0.2 2,-0.4 -27,-0.2 -27,-0.2 -0.919 8.8 179.1-118.2 134.9 12.0 45.2 7.6 57 57 A D E -D 28 0A 22 -29,-2.1 -29,-3.0 -2,-0.4 3,-0.1 -0.997 24.8-141.8-138.1 137.8 12.2 45.7 11.4 58 58 A A S S+ 0 0 76 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.812 94.2 21.2 -72.5 -30.7 9.4 46.2 13.9 59 59 A D S S- 0 0 97 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.388 97.3-111.5-126.6 6.0 10.9 48.8 16.3 60 60 A N S S+ 0 0 15 1,-0.2 -51,-1.7 -32,-0.2 2,-0.4 0.637 80.7 118.4 71.3 17.9 13.6 50.7 14.4 61 61 A Q E -b 9 0A 83 -53,-0.2 2,-0.3 -51,-0.0 -2,-0.3 -0.966 42.2-172.0-116.5 128.3 16.3 49.2 16.6 62 62 A F E +b 10 0A 0 -53,-2.8 -51,-2.0 -2,-0.4 9,-0.1 -0.533 40.7 122.5-125.2 63.7 19.0 47.0 14.9 63 63 A F + 0 0 58 -2,-0.3 -1,-0.2 -53,-0.3 2,-0.1 0.342 40.0 110.4-107.1 1.6 21.0 45.4 17.7 64 64 A A S >> S- 0 0 48 -3,-0.2 4,-1.0 1,-0.1 3,-0.9 -0.459 77.0-119.4 -73.0 152.4 20.6 41.8 16.8 65 65 A S G >4 S+ 0 0 113 1,-0.3 3,-0.9 2,-0.2 -1,-0.1 0.906 116.5 55.2 -52.5 -42.5 23.5 39.8 15.5 66 66 A Y G 34 S+ 0 0 63 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.759 105.3 54.4 -64.0 -26.3 21.5 39.1 12.4 67 67 A D G X> S+ 0 0 17 -3,-0.9 4,-2.3 1,-0.2 3,-0.6 0.724 85.1 84.5 -77.6 -25.3 21.0 42.8 11.9 68 68 A A H S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.872 113.2 49.3 -62.7 -33.3 25.6 43.2 8.3 70 70 A A H <> S+ 0 0 0 -3,-0.6 4,-2.5 -4,-0.4 5,-0.3 0.896 106.9 55.3 -68.1 -43.0 22.6 45.1 7.1 71 71 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 -60,-0.3 5,-0.2 0.943 113.8 40.7 -56.4 -49.0 23.4 48.0 9.4 72 72 A D H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.4 0.885 112.3 52.7 -74.5 -39.2 26.9 48.3 7.9 73 73 A A H X S+ 0 0 0 -4,-2.2 4,-1.5 -5,-0.2 -1,-0.2 0.928 115.8 43.3 -57.5 -40.5 25.9 47.8 4.3 74 74 A H H X S+ 0 0 4 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.943 117.8 42.4 -71.2 -50.4 23.3 50.5 4.7 75 75 A Y H X S+ 0 0 97 -4,-2.6 4,-2.0 -5,-0.3 -2,-0.2 0.913 115.2 48.6 -63.0 -47.5 25.5 53.0 6.6 76 76 A Y H X S+ 0 0 27 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.822 106.1 57.6 -70.0 -28.7 28.7 52.5 4.5 77 77 A A H X S+ 0 0 0 -4,-1.5 4,-2.6 -5,-0.4 -1,-0.2 0.916 107.7 49.5 -62.4 -39.8 26.7 52.9 1.3 78 78 A G H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.928 109.6 49.7 -64.3 -41.8 25.7 56.3 2.6 79 79 A V H X S+ 0 0 14 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.933 111.7 48.8 -60.5 -41.6 29.3 57.2 3.5 80 80 A T H X S+ 0 0 1 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.917 109.9 51.6 -67.3 -41.0 30.3 56.2 -0.0 81 81 A Y H X S+ 0 0 14 -4,-2.6 4,-2.5 1,-0.2 5,-0.3 0.912 110.3 49.9 -55.7 -51.9 27.5 58.2 -1.5 82 82 A D H X S+ 0 0 39 -4,-2.6 4,-3.1 -5,-0.2 5,-0.4 0.916 108.3 52.9 -59.1 -41.5 28.6 61.2 0.5 83 83 A Y H X>S+ 0 0 10 -4,-2.6 4,-2.6 1,-0.2 5,-0.7 0.967 112.0 43.8 -56.8 -54.8 32.3 60.8 -0.6 84 84 A Y H X5S+ 0 0 7 -4,-2.4 6,-2.7 1,-0.2 4,-1.2 0.928 118.9 44.0 -63.5 -36.9 31.4 60.8 -4.3 85 85 A K H X5S+ 0 0 91 -4,-2.5 4,-1.1 4,-0.3 -2,-0.2 0.961 121.8 35.6 -70.7 -48.7 28.9 63.7 -3.9 86 86 A N H <5S+ 0 0 100 -4,-3.1 -3,-0.2 -5,-0.3 -2,-0.2 0.872 127.4 33.9 -76.9 -34.5 31.0 65.9 -1.7 87 87 A V H <5S+ 0 0 51 -4,-2.6 -3,-0.2 -5,-0.4 -1,-0.2 0.845 135.8 18.1 -93.0 -34.6 34.5 65.2 -3.1 88 88 A H H < - 0 0 54 -2,-0.5 6,-2.6 4,-0.3 4,-0.5 -0.755 63.8 -45.8 -96.5 101.4 25.5 62.0 -7.6 92 92 A S T >4 S- 0 0 5 -2,-0.9 3,-0.9 -11,-0.3 7,-0.1 -0.002 92.6 -54.5 61.8-173.0 25.4 58.2 -7.0 93 93 A Y T 34 S+ 0 0 19 5,-0.3 -1,-0.2 1,-0.3 58,-0.2 0.821 138.3 44.0 -71.7 -26.4 27.1 55.7 -9.3 94 94 A D T 34 S- 0 0 45 -3,-0.2 -1,-0.3 4,-0.1 -2,-0.2 0.493 108.8-117.1 -93.7 -0.2 25.4 56.8 -12.5 95 95 A G S << S+ 0 0 33 -3,-0.9 -4,-0.3 -4,-0.5 -3,-0.2 0.460 103.0 80.5 76.8 2.9 25.9 60.5 -11.8 96 96 A N S S- 0 0 123 -5,-0.2 -4,-0.2 -6,-0.1 -3,-0.1 -0.054 113.2 -95.7-133.1 32.6 22.0 60.9 -11.8 97 97 A N - 0 0 35 -6,-2.6 -60,-1.4 1,-0.2 -5,-0.2 0.796 53.8-173.0 60.8 36.0 21.2 59.7 -8.3 98 98 A A - 0 0 19 -7,-0.5 -5,-0.3 -62,-0.1 -1,-0.2 -0.237 34.9 -96.1 -54.6 142.0 20.4 56.1 -9.2 99 99 A A - 0 0 16 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.388 34.7-135.9 -57.7 137.4 19.1 54.1 -6.2 100 100 A I E -f 39 0B 2 -62,-2.3 -60,-3.0 -3,-0.1 2,-0.4 -0.881 23.6-172.3-105.5 118.3 21.7 52.1 -4.4 101 101 A R E +f 40 0B 94 -2,-0.6 19,-2.5 17,-0.3 2,-0.3 -0.933 5.8 178.2-116.0 136.1 20.6 48.6 -3.5 102 102 A S E -fh 41 120B 0 -62,-2.1 -60,-3.1 -2,-0.4 2,-0.4 -0.993 12.5-157.7-135.3 141.9 22.5 46.1 -1.3 103 103 A S E -fh 42 121B 0 17,-2.3 19,-2.5 -2,-0.3 2,-0.2 -0.970 11.5-170.3-118.7 137.7 21.7 42.6 -0.2 104 104 A V E +f 43 0B 0 -62,-2.2 -60,-2.8 -2,-0.4 -59,-0.3 -0.662 63.8 44.8-117.0 172.9 23.2 40.9 2.9 105 105 A H E S+ 0 0 7 17,-0.3 -59,-2.5 -2,-0.2 2,-0.5 0.892 73.8 177.3 57.4 39.6 23.2 37.4 4.2 106 106 A Y E - h 0 123B 34 16,-2.1 18,-0.5 -3,-0.2 4,-0.4 -0.659 50.2 -37.6 -76.5 122.3 23.9 36.1 0.6 107 107 A S S S- 0 0 33 -60,-2.1 2,-0.4 -2,-0.5 -60,-0.1 -0.088 91.4 -58.8 59.7-159.9 24.3 32.3 0.6 108 108 A Q S S- 0 0 157 1,-0.1 3,-0.1 15,-0.1 18,-0.1 -0.989 109.7 -10.7-125.8 127.3 26.0 30.4 3.4 109 109 A G S S+ 0 0 37 16,-0.4 2,-0.6 -2,-0.4 17,-0.3 0.795 83.2 175.3 57.9 33.2 29.6 30.9 4.5 110 110 A Y - 0 0 73 -4,-0.4 15,-2.0 15,-0.4 2,-1.2 -0.614 22.0-159.5 -83.4 115.1 30.2 33.1 1.4 111 111 A N + 0 0 50 -2,-0.6 2,-0.3 13,-0.1 -1,-0.1 -0.336 61.5 56.4 -92.1 53.9 33.6 34.6 1.6 112 112 A N - 0 0 86 -2,-1.2 11,-2.4 2,-0.0 2,-0.3 -0.986 56.0-148.6-166.6 170.7 33.1 37.5 -0.8 113 113 A A E +I 122 0B 4 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.962 26.3 170.9-144.2 152.8 31.2 40.6 -1.8 114 114 A F E -I 121 0B 52 7,-2.4 7,-2.4 -2,-0.3 2,-0.5 -0.998 38.4-118.7-161.5 160.4 30.4 41.9 -5.2 115 115 A W E -I 120 0B 26 -2,-0.3 5,-0.2 5,-0.2 -13,-0.0 -0.924 25.8-164.9-100.5 126.8 28.7 44.3 -7.5 116 116 A N - 0 0 69 3,-2.4 4,-0.1 -2,-0.5 -1,-0.1 0.155 53.8 -88.2-106.8 17.1 26.5 42.3 -9.9 117 117 A G S S+ 0 0 43 2,-0.2 3,-0.1 1,-0.0 -2,-0.0 0.133 124.6 36.3 99.8 -20.6 25.8 44.9 -12.5 118 118 A S S S+ 0 0 85 1,-0.4 -17,-0.3 -17,-0.0 2,-0.3 0.516 120.1 2.2-132.1 -25.7 22.7 46.1 -10.7 119 119 A Q S S- 0 0 12 -19,-0.1 -3,-2.4 -16,-0.0 -1,-0.4 -0.967 70.2 -88.8-161.1 168.0 23.4 46.0 -6.9 120 120 A M E -hI 102 115B 0 -19,-2.5 -17,-2.3 -2,-0.3 2,-0.4 -0.643 34.9-167.6 -83.6 138.6 25.7 45.2 -4.0 121 121 A V E -hI 103 114B 0 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.999 1.6-168.9-134.5 128.3 25.9 41.7 -2.6 122 122 A Y E - 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0 0 69 -2,-0.4 -9,-0.2 -9,-0.2 53,-0.1 -0.794 29.2-129.9 -84.8 117.4 57.5 62.8 -4.5 257 257 A G - 0 0 33 -2,-0.6 -12,-0.2 -11,-0.3 -11,-0.2 -0.372 24.6-175.7 -72.3 148.0 54.1 62.3 -2.8 258 258 A I - 0 0 26 -14,-2.5 4,-0.4 1,-0.1 -13,-0.2 0.410 44.6-111.1-122.7 -2.0 51.3 64.7 -3.4 259 259 A G > - 0 0 24 -14,-2.3 4,-2.0 -15,-0.4 3,-0.1 0.061 30.7 -72.8 90.0 163.1 48.7 63.3 -1.0 260 260 A R H > S+ 0 0 91 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.816 120.3 57.1 -61.9 -40.3 45.4 61.5 -1.1 261 261 A D H > S+ 0 0 131 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.915 111.1 42.6 -65.5 -43.2 43.2 64.4 -2.2 262 262 A K H > S+ 0 0 76 -4,-0.4 4,-2.9 2,-0.2 5,-0.3 0.877 111.7 56.0 -69.3 -36.5 45.2 65.0 -5.4 263 263 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 5,-0.3 0.947 109.8 46.8 -52.4 -52.8 45.5 61.3 -6.0 264 264 A G H X S+ 0 0 3 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.897 112.9 47.8 -58.5 -41.0 41.7 61.1 -5.9 265 265 A K H X S+ 0 0 91 -4,-2.0 4,-2.2 1,-0.2 5,-0.2 0.932 113.4 47.6 -72.4 -39.5 41.2 64.0 -8.2 266 266 A I H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.961 116.7 41.7 -64.4 -45.9 43.7 62.7 -10.7 267 267 A F H X S+ 0 0 0 -4,-2.7 4,-2.8 -5,-0.3 -2,-0.2 0.857 112.3 54.1 -74.2 -31.8 42.3 59.2 -10.8 268 268 A Y H X S+ 0 0 30 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.945 111.0 46.9 -61.3 -47.4 38.6 60.3 -10.8 269 269 A R H X S+ 0 0 76 -4,-2.2 4,-2.5 -5,-0.2 5,-0.4 0.908 113.0 48.9 -62.8 -42.1 39.3 62.5 -13.8 270 270 A A H X>S+ 0 0 0 -4,-2.3 5,-2.9 -5,-0.2 4,-2.0 0.956 112.9 48.4 -60.4 -46.2 41.2 59.7 -15.6 271 271 A L H <5S+ 0 0 1 -4,-2.8 -118,-0.5 1,-0.2 -2,-0.2 0.864 120.9 34.4 -59.2 -39.2 38.3 57.3 -14.8 272 272 A T H <5S+ 0 0 35 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.681 130.8 23.9 -96.5 -17.3 35.6 59.6 -16.0 273 273 A Q H <5S+ 0 0 100 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.562 129.0 22.9-123.8 -10.0 37.2 61.5 -19.0 274 274 A Y T <5S+ 0 0 86 -4,-2.0 -3,-0.2 -5,-0.4 -4,-0.1 0.670 91.6 86.4-130.7 -41.2 40.1 59.4 -20.4 275 275 A L < - 0 0 12 -5,-2.9 9,-0.0 12,-0.1 -120,-0.0 -0.329 51.9-170.5 -71.8 152.5 39.9 55.6 -19.7 276 276 A T > - 0 0 63 -122,-0.1 3,-1.8 -120,-0.0 -120,-0.2 -0.796 42.1 -86.6-133.5 168.3 37.9 53.3 -22.0 277 277 A P T 3 S+ 0 0 61 0, 0.0 -121,-2.8 0, 0.0 -123,-0.1 0.795 125.0 39.6 -55.0 -30.9 36.8 49.7 -21.8 278 278 A T T 3 S+ 0 0 99 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.230 79.8 142.9-105.0 13.7 40.1 48.3 -23.3 279 279 A S < - 0 0 5 -3,-1.8 -115,-0.2 -126,-0.1 2,-0.2 -0.306 33.0-158.1 -57.5 135.2 42.6 50.6 -21.6 280 280 A N > - 0 0 61 -120,-0.1 4,-2.2 -119,-0.1 5,-0.2 -0.419 36.7 -88.2-100.9-176.8 45.9 48.9 -20.7 281 281 A F H > S+ 0 0 1 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.881 126.5 51.5 -63.8 -36.9 48.4 50.0 -18.1 282 282 A S H > S+ 0 0 56 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.891 110.6 49.6 -66.7 -36.1 50.4 52.2 -20.4 283 283 A Q H > S+ 0 0 94 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.862 107.1 55.5 -68.6 -34.9 47.2 53.9 -21.5 284 284 A L H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 5,-0.2 0.897 105.6 51.9 -61.7 -43.1 46.3 54.4 -17.8 285 285 A R H X S+ 0 0 33 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.948 111.2 47.7 -58.4 -43.8 49.7 56.2 -17.3 286 286 A A H X S+ 0 0 60 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.894 111.5 50.1 -64.1 -42.3 48.8 58.5 -20.2 287 287 A A H X S+ 0 0 7 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.881 112.0 47.5 -63.2 -41.9 45.4 59.1 -18.8 288 288 A A H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 5,-0.2 0.886 111.5 50.1 -68.4 -39.6 46.8 59.9 -15.4 289 289 A V H X S+ 0 0 28 -4,-2.7 4,-2.4 -5,-0.2 -2,-0.2 0.926 113.2 46.9 -62.6 -42.0 49.5 62.3 -16.8 290 290 A Q H X S+ 0 0 83 -4,-2.4 4,-2.7 -5,-0.2 -2,-0.2 0.920 111.1 50.9 -70.7 -36.2 46.9 64.1 -18.8 291 291 A S H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.919 111.9 47.1 -62.1 -45.7 44.4 64.4 -15.9 292 292 A A H X>S+ 0 0 0 -4,-2.3 4,-3.4 2,-0.2 5,-0.6 0.877 112.1 51.8 -63.4 -38.2 47.2 65.8 -13.7 293 293 A T H X5S+ 0 0 35 -4,-2.4 4,-2.1 3,-0.2 -2,-0.2 0.943 110.1 48.1 -62.5 -46.3 48.1 68.2 -16.5 294 294 A D H <5S+ 0 0 64 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.903 121.5 36.3 -56.0 -45.2 44.5 69.3 -16.9 295 295 A L H <5S+ 0 0 63 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.870 137.1 13.0 -81.9 -38.7 44.2 69.9 -13.1 296 296 A Y H <5S- 0 0 70 -4,-3.4 -3,-0.2 -5,-0.1 -2,-0.2 0.494 106.9-103.6-122.6 -13.2 47.6 71.2 -12.2 297 297 A G ><< - 0 0 29 -4,-2.1 3,-1.6 -5,-0.6 6,-0.4 0.154 33.6 -81.4 98.6 149.8 49.4 72.1 -15.4 298 298 A S T 3 S+ 0 0 84 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.727 126.1 46.3 -53.3 -35.8 52.2 70.5 -17.5 299 299 A T T 3 S+ 0 0 144 -6,-0.1 -1,-0.3 -3,-0.1 2,-0.1 0.187 89.9 126.6 -96.7 15.9 55.0 71.8 -15.4 300 300 A S S <> S- 0 0 14 -3,-1.6 4,-2.0 1,-0.1 5,-0.1 -0.413 70.2-126.1 -81.7 157.1 53.5 70.8 -12.2 301 301 A Q H > S+ 0 0 95 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.883 112.5 60.4 -52.6 -43.9 54.9 68.7 -9.3 302 302 A E H > S+ 0 0 24 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.926 104.4 46.0 -57.1 -46.7 51.7 66.7 -9.7 303 303 A V H > S+ 0 0 2 -6,-0.4 4,-2.1 -11,-0.2 -1,-0.2 0.933 113.6 49.2 -63.3 -45.0 52.5 65.7 -13.3 304 304 A A H X S+ 0 0 38 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.894 110.0 52.3 -63.4 -36.0 56.1 64.8 -12.5 305 305 A S H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.861 106.4 52.2 -66.1 -39.3 55.0 62.7 -9.5 306 306 A V H X S+ 0 0 0 -4,-2.0 4,-2.0 -5,-0.2 5,-0.2 0.930 111.7 48.0 -63.2 -43.5 52.6 60.7 -11.7 307 307 A K H X S+ 0 0 87 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.940 110.1 51.2 -61.1 -47.5 55.4 60.0 -14.1 308 308 A Q H X S+ 0 0 50 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.909 109.4 51.4 -54.5 -42.4 57.8 59.0 -11.4 309 309 A A H X S+ 0 0 0 -4,-2.2 4,-1.2 2,-0.2 -1,-0.2 0.900 111.8 43.9 -67.9 -42.0 55.2 56.6 -9.9 310 310 A F H <>S+ 0 0 0 -4,-2.0 5,-2.7 2,-0.2 3,-0.2 0.878 112.5 54.5 -70.0 -36.0 54.5 54.8 -13.1 311 311 A D H ><5S+ 0 0 57 -4,-2.7 3,-1.7 -5,-0.2 -2,-0.2 0.926 105.7 54.5 -55.9 -46.2 58.3 54.7 -13.8 312 312 A A H 3<5S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.799 110.1 43.9 -62.8 -31.9 58.8 53.0 -10.5 313 313 A V T 3<5S- 0 0 0 -4,-1.2 -96,-2.8 -3,-0.2 -1,-0.3 0.232 119.1-108.6 -97.4 14.8 56.4 50.2 -11.2 314 314 A G T < 5S+ 0 0 21 -3,-1.7 2,-0.6 -98,-0.2 -3,-0.2 0.708 72.2 136.6 74.3 22.7 57.8 49.7 -14.7 315 315 A V < 0 0 4 -5,-2.7 -1,-0.2 -6,-0.1 -2,-0.1 -0.891 360.0 360.0-108.5 117.9 54.9 51.1 -16.7 316 316 A K 0 0 175 -2,-0.6 -31,-0.2 -3,-0.1 -30,-0.1 -0.725 360.0 360.0-105.1 360.0 55.8 53.3 -19.6