==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE PROTEINASE) 21-AUG-89 1S01 . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR M.WHITLOW,A.J.HOWARD,J.F.WOOD . 275 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10134.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 194 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 12.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 5.1 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 . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 23.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 2 1 1 0 0 0 2 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 3 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 PARALLEL BRIDGES PER LADDER . 4 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 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 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 A 0 0 122 0, 0.0 79,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 167.1 -10.0 60.6 32.3 2 2 A Q - 0 0 48 77,-0.2 2,-0.3 75,-0.2 79,-0.2 -0.785 360.0-156.2 -97.1 141.9 -6.6 59.3 31.4 3 3 A S - 0 0 77 77,-3.2 79,-0.3 -2,-0.4 76,-0.0 -0.882 10.7-139.2-117.9 144.1 -4.0 58.2 34.0 4 4 A V - 0 0 68 -2,-0.3 79,-0.1 77,-0.2 77,-0.1 -0.952 26.1-128.5-104.6 114.2 -0.3 58.1 33.6 5 5 A P >> - 0 0 18 0, 0.0 4,-1.2 0, 0.0 3,-1.0 -0.308 20.7-116.6 -59.6 143.2 1.1 55.0 35.3 6 6 A Y H 3> S+ 0 0 75 1,-0.3 4,-2.3 2,-0.2 5,-0.1 0.814 111.9 60.6 -47.9 -45.7 4.0 55.7 37.6 7 7 A G H 3> S+ 0 0 1 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.823 99.3 54.2 -56.9 -37.3 6.4 53.7 35.5 8 8 A V H <4>S+ 0 0 2 -3,-1.0 5,-1.7 1,-0.2 -1,-0.2 0.924 114.0 42.1 -63.6 -44.3 5.9 55.8 32.4 9 9 A S H ><5S+ 0 0 62 -4,-1.2 3,-1.3 1,-0.2 -2,-0.2 0.843 107.8 61.6 -67.5 -40.1 6.8 58.9 34.4 10 10 A Q H 3<5S+ 0 0 35 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.804 105.1 45.8 -61.7 -37.5 9.7 57.2 36.2 11 11 A I T 3<5S- 0 0 0 -4,-1.5 259,-2.3 -3,-0.2 260,-0.6 0.382 116.0-117.0 -87.9 2.8 11.6 56.5 33.0 12 12 A K T X>5 + 0 0 89 -3,-1.3 3,-0.9 257,-0.2 4,-0.7 0.659 65.8 143.6 72.3 25.4 10.9 60.1 31.8 13 13 A A H >>< + 0 0 0 -5,-1.7 4,-2.0 1,-0.2 3,-0.9 0.900 61.8 65.5 -57.2 -42.6 8.8 59.3 28.7 14 14 A P H 3> S+ 0 0 43 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.794 92.6 62.9 -56.0 -30.5 6.4 62.3 29.1 15 15 A A H <> S+ 0 0 25 -3,-0.9 4,-0.7 1,-0.2 -2,-0.2 0.912 107.8 43.0 -59.5 -44.9 9.3 64.7 28.5 16 16 A L H X<>S+ 0 0 2 -3,-0.9 5,-2.6 -4,-0.7 3,-0.6 0.858 110.5 55.0 -66.7 -41.3 9.6 63.2 25.0 17 17 A H H ><5S+ 0 0 25 -4,-2.0 3,-1.7 1,-0.3 -2,-0.2 0.902 103.6 55.7 -60.2 -41.1 5.9 63.2 24.5 18 18 A S H 3<5S+ 0 0 103 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.708 105.7 52.6 -60.9 -29.9 5.8 66.9 25.2 19 19 A Q T <<5S- 0 0 111 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.468 125.2-102.0 -80.6 -15.6 8.4 67.4 22.4 20 20 A G T < 5S+ 0 0 54 -3,-1.7 2,-0.7 -4,-0.4 -3,-0.2 0.582 82.4 129.8 99.1 15.1 6.3 65.5 19.9 21 21 A Y < + 0 0 74 -5,-2.6 -1,-0.3 1,-0.1 -2,-0.2 -0.913 14.7 142.0-101.6 108.8 8.3 62.3 20.1 22 22 A T S S- 0 0 23 -2,-0.7 65,-2.7 63,-0.1 66,-0.5 0.276 74.4 -90.4-135.8 12.8 5.8 59.4 20.6 23 23 A G > + 0 0 0 210,-0.3 3,-1.9 209,-0.2 66,-0.4 0.518 59.2 176.6 89.9 14.1 7.1 56.5 18.5 24 24 A S T 3 + 0 0 60 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.159 68.7 7.5 -53.7 136.9 5.2 57.3 15.3 25 25 A N T 3 S+ 0 0 147 62,-0.7 2,-0.6 1,-0.2 -1,-0.3 0.522 94.9 126.9 71.3 7.1 6.1 54.9 12.4 26 26 A V < - 0 0 7 -3,-1.9 63,-2.8 61,-0.2 2,-0.6 -0.893 54.9-139.4 -96.5 129.8 8.2 52.6 14.6 27 27 A K E -a 89 0A 72 -2,-0.6 93,-2.4 91,-0.2 94,-2.1 -0.769 21.3-175.3 -94.9 117.1 7.1 49.0 14.4 28 28 A V E -ab 90 121A 0 61,-3.0 63,-2.6 -2,-0.6 2,-0.5 -0.974 10.8-155.2-117.1 124.7 7.1 47.1 17.7 29 29 A A E -ab 91 122A 0 92,-2.9 94,-2.7 -2,-0.5 2,-0.8 -0.846 2.1-157.1 -96.7 128.5 6.3 43.5 18.0 30 30 A V E -ab 92 123A 1 61,-3.2 63,-2.1 -2,-0.5 2,-0.9 -0.900 9.1-161.5-101.3 108.2 4.9 42.2 21.3 31 31 A I E +ab 93 124A 0 92,-2.5 94,-0.6 -2,-0.8 2,-0.2 -0.773 51.9 88.6 -93.6 103.1 5.8 38.4 21.2 32 32 A D E S-a 94 0A 0 61,-2.5 63,-3.1 -2,-0.9 64,-1.4 -0.662 93.0 -34.2-164.2-147.9 3.4 37.1 23.8 33 33 A S S S- 0 0 1 1,-0.3 29,-0.4 61,-0.2 28,-0.4 0.172 94.3 -90.5 -86.3 14.6 -0.1 35.8 24.5 34 34 A G - 0 0 2 59,-0.4 2,-0.4 -4,-0.2 -1,-0.3 -0.410 40.4 -97.8 102.5 176.1 -1.7 38.0 21.8 35 35 A I - 0 0 0 22,-2.0 2,-1.2 -2,-0.1 57,-0.1 -0.980 23.7-121.9-136.7 133.9 -3.3 41.4 22.1 36 36 A D > - 0 0 20 -2,-0.4 3,-1.5 1,-0.2 23,-0.2 -0.556 26.9-172.1 -73.8 103.2 -7.0 42.2 22.5 37 37 A S T 3 S+ 0 0 57 21,-1.2 7,-0.3 -2,-1.2 -1,-0.2 0.602 77.6 69.5 -74.3 -9.9 -7.4 44.4 19.4 38 38 A S T 3 S+ 0 0 86 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.512 70.6 114.9 -82.9 -10.0 -11.0 45.3 20.6 39 39 A H X - 0 0 2 -3,-1.5 3,-1.7 1,-0.2 169,-0.0 -0.518 64.8-143.5 -66.2 123.5 -9.6 47.3 23.5 40 40 A P T 3 S+ 0 0 62 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.612 98.0 57.3 -62.6 -18.9 -10.5 51.0 23.0 41 41 A D T 3 S+ 0 0 0 33,-0.1 34,-2.4 36,-0.0 2,-0.3 0.287 102.8 63.3 -95.3 9.6 -7.1 52.1 24.5 42 42 A L < - 0 0 8 -3,-1.7 2,-0.4 32,-0.2 32,-0.1 -0.963 59.0-158.2-131.8 152.4 -5.0 50.1 22.0 43 43 A K - 0 0 157 -2,-0.3 47,-0.7 30,-0.3 2,-0.5 -0.936 13.5-161.5-131.8 106.8 -4.5 50.2 18.2 44 44 A V E -c 90 0A 27 -2,-0.4 47,-0.2 -7,-0.3 3,-0.1 -0.813 6.5-170.9 -92.0 123.4 -3.2 46.9 16.8 45 45 A A E - 0 0 60 45,-2.9 2,-0.3 -2,-0.5 46,-0.2 0.716 57.6 -60.3 -82.5 -23.8 -1.6 47.3 13.3 46 46 A G E +c 91 0A 17 44,-1.0 46,-2.5 11,-0.0 2,-0.3 -0.954 57.5 157.9 169.3-162.9 -1.2 43.7 12.5 47 47 A G E -c 92 0A 25 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.938 27.9-111.0 141.0-168.5 0.5 40.5 13.6 48 48 A A E -c 93 0A 20 44,-2.0 46,-2.6 -2,-0.3 2,-0.4 -0.962 16.0-124.7-160.9 153.5 0.4 36.7 13.3 49 49 A S E +c 94 0A 29 6,-0.3 46,-0.2 -2,-0.3 44,-0.1 -0.960 19.7 175.0-110.1 134.2 -0.3 33.7 15.5 50 50 A F + 0 0 52 44,-3.3 45,-0.2 -2,-0.4 5,-0.1 0.271 52.4 106.0-116.5 10.9 2.1 30.7 15.9 51 51 A V B > -J 54 0B 4 3,-0.6 3,-1.5 43,-0.4 45,-0.1 -0.825 64.8-147.6 -90.2 118.0 0.0 28.9 18.5 52 52 A P T 3 S+ 0 0 89 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.827 95.0 41.4 -60.6 -34.4 -1.5 25.9 16.6 53 53 A S T 3 S+ 0 0 102 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.432 114.5 51.8 -92.4 -3.3 -4.7 25.8 18.7 54 54 A E B < +J 51 0B 33 -3,-1.5 -3,-0.6 1,-0.1 -1,-0.2 -0.801 61.6 171.2-138.5 88.3 -5.2 29.6 18.9 55 55 A T + 0 0 120 -2,-0.3 -6,-0.3 -3,-0.2 -1,-0.1 0.481 54.4 80.2 -81.4 -7.3 -5.1 31.0 15.4 56 56 A N > - 0 0 63 1,-0.1 3,-1.1 3,-0.1 -8,-0.1 -0.932 56.6-166.2-105.8 116.0 -6.3 34.6 16.0 57 57 A P T 3 S+ 0 0 12 0, 0.0 -22,-2.0 0, 0.0 -1,-0.1 0.638 84.5 67.6 -73.7 -13.4 -3.4 36.8 17.3 58 58 A F T 3 S+ 0 0 64 -24,-0.2 -21,-1.2 -22,-0.1 2,-0.5 0.231 84.2 77.3 -95.3 13.4 -6.0 39.4 18.2 59 59 A Q < - 0 0 105 -3,-1.1 2,-0.7 -23,-0.2 -23,-0.1 -0.996 62.9-164.6-122.6 120.4 -7.7 37.4 21.0 60 60 A D + 0 0 11 -2,-0.5 -26,-0.1 -26,-0.1 -24,-0.1 -0.917 13.8 173.7-112.5 106.2 -5.8 37.3 24.3 61 61 A N S S+ 0 0 90 -2,-0.7 -1,-0.1 -28,-0.4 -27,-0.1 0.438 80.6 46.8 -85.0 -8.5 -7.2 34.5 26.4 62 62 A N S S- 0 0 51 -29,-0.4 -1,-0.1 34,-0.1 -28,-0.1 0.868 90.2-139.0 -97.4 -57.7 -4.4 35.0 29.0 63 63 A S S > S+ 0 0 25 -30,-0.2 4,-2.0 -29,-0.1 5,-0.2 -0.105 77.3 100.4 114.9 -20.4 -4.2 38.8 29.6 64 64 A H H > S+ 0 0 35 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.927 81.8 44.9 -59.0 -51.7 -0.4 38.9 29.7 65 65 A G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.848 111.8 52.6 -63.6 -39.1 0.1 40.2 26.1 66 66 A T H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 142,-0.4 0.896 111.1 47.6 -64.7 -42.9 -2.6 42.8 26.3 67 67 A H H X S+ 0 0 0 -4,-2.0 4,-1.5 2,-0.2 141,-0.4 0.933 112.6 47.8 -62.8 -48.1 -1.0 44.2 29.5 68 68 A V H X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.871 111.5 51.8 -59.6 -45.8 2.5 44.3 28.1 69 69 A A H X S+ 0 0 0 -4,-2.5 4,-3.3 1,-0.2 -1,-0.2 0.854 104.4 55.7 -60.7 -41.6 1.2 46.0 24.9 70 70 A G H X S+ 0 0 1 -4,-2.1 4,-2.5 138,-0.3 -1,-0.2 0.834 105.7 53.1 -59.0 -36.3 -0.6 48.7 27.0 71 71 A T H < S+ 0 0 6 -4,-1.5 13,-2.8 2,-0.2 -1,-0.2 0.917 115.0 40.8 -64.7 -43.4 2.8 49.5 28.6 72 72 A V H < S- 0 0 0 -4,-1.6 13,-2.9 11,-0.2 -2,-0.2 0.944 139.3 -1.7 -65.6 -49.9 4.4 49.9 25.2 73 73 A A H < + 0 0 3 -4,-3.3 -30,-0.3 10,-0.2 -3,-0.2 0.169 63.9 157.1-145.6 34.1 1.6 51.7 23.5 74 74 A A < - 0 0 0 -4,-2.5 9,-2.9 -5,-0.1 -32,-0.2 -0.348 57.6 -98.8 -60.8 134.9 -1.7 52.5 25.2 75 75 A L - 0 0 46 -34,-2.4 2,-1.0 7,-0.2 4,-0.1 -0.182 21.4-119.2 -63.3 149.2 -3.1 55.5 23.3 76 76 A D S S+ 0 0 101 10,-0.3 2,-0.2 -3,-0.1 6,-0.1 -0.825 71.5 105.9 -90.2 105.3 -2.8 59.1 24.3 77 77 A N S S- 0 0 57 -2,-1.0 -75,-0.2 2,-0.4 -36,-0.0 -0.659 86.3 -69.8-153.2-152.2 -6.5 60.1 24.6 78 78 A S S S+ 0 0 92 -2,-0.2 2,-0.3 -77,-0.1 -2,-0.1 0.279 102.6 69.8-103.2 10.2 -9.1 60.8 27.3 79 79 A I S S- 0 0 61 2,-0.2 -2,-0.4 -4,-0.1 -77,-0.2 -0.895 91.5 -23.1-128.3 165.1 -9.4 57.3 28.6 80 80 A G S S- 0 0 17 -79,-0.4 -77,-3.2 -2,-0.3 2,-0.2 -0.180 94.8 -24.6 51.9-131.3 -7.5 54.6 30.5 81 81 A V - 0 0 5 -79,-0.2 2,-0.4 -77,-0.1 -4,-0.3 -0.497 53.9-120.7-108.5-176.1 -3.7 54.7 30.7 82 82 A L - 0 0 12 -79,-0.3 -7,-0.2 -2,-0.2 -74,-0.1 -0.996 22.5-140.3-131.7 130.4 -0.8 56.1 28.5 83 83 A G - 0 0 0 -9,-2.9 -11,-0.2 -2,-0.4 -10,-0.2 -0.213 26.4-109.2 -83.6 172.9 1.9 53.9 27.0 84 84 A V S S+ 0 0 0 -13,-2.8 -11,-0.2 1,-0.3 -12,-0.2 0.885 117.8 21.6 -66.7 -39.8 5.6 54.8 26.7 85 85 A A S > S+ 0 0 0 -13,-2.9 3,-2.1 -14,-0.2 -1,-0.3 -0.725 74.5 178.7-132.7 77.1 5.3 55.2 22.9 86 86 A P T 3 S+ 0 0 4 0, 0.0 -10,-0.3 0, 0.0 -63,-0.2 0.605 78.6 50.5 -59.6 -17.7 1.6 55.9 22.3 87 87 A S T 3 S+ 0 0 55 -65,-2.7 -62,-0.7 -12,-0.1 -64,-0.2 0.267 81.5 125.2-101.9 0.2 2.0 56.3 18.5 88 88 A A < - 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0 0 19 -2,-0.2 2,-0.2 -6,-0.2 -6,-0.1 -0.963 33.5 -98.7-167.5 158.0 4.3 28.1 24.6 103 103 A Q >> - 0 0 123 -2,-0.3 4,-2.0 -8,-0.1 3,-0.5 -0.526 31.0-120.6 -83.2 149.3 6.8 25.8 22.8 104 104 A Y H 3> S+ 0 0 65 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.848 113.7 59.8 -55.6 -36.8 10.2 27.1 21.7 105 105 A S H 3> S+ 0 0 70 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.898 105.9 47.9 -60.7 -40.4 9.3 26.3 18.1 106 106 A W H <> S+ 0 0 56 -3,-0.5 4,-1.8 2,-0.2 -2,-0.2 0.936 112.3 48.5 -65.2 -47.6 6.4 28.7 18.4 107 107 A I H X S+ 0 0 9 -4,-2.0 4,-1.9 1,-0.2 3,-0.3 0.928 112.9 47.4 -58.3 -49.9 8.5 31.4 19.9 108 108 A I H X S+ 0 0 21 -4,-3.2 4,-2.9 1,-0.2 -1,-0.2 0.868 107.7 55.5 -61.8 -38.7 11.2 31.1 17.3 109 109 A N H X S+ 0 0 84 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.867 107.7 51.7 -58.0 -39.9 8.6 31.1 14.5 110 110 A G H X S+ 0 0 0 -4,-1.8 4,-2.4 -3,-0.3 -2,-0.2 0.859 109.0 48.6 -65.9 -42.2 7.4 34.5 16.0 111 111 A I H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.946 111.4 49.8 -63.7 -47.8 11.0 35.9 16.0 112 112 A E H X S+ 0 0 73 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.933 109.8 51.8 -57.5 -41.5 11.5 34.8 12.4 113 113 A W H X S+ 0 0 46 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.914 107.9 52.5 -58.0 -46.8 8.2 36.4 11.5 114 114 A A H <>S+ 0 0 0 -4,-2.4 5,-2.6 1,-0.2 -1,-0.2 0.869 109.6 48.1 -61.3 -37.4 9.3 39.7 13.1 115 115 A I H ><5S+ 0 0 17 -4,-2.1 3,-1.5 1,-0.2 -1,-0.2 0.943 113.0 47.4 -65.7 -48.4 12.5 39.8 11.1 116 116 A A H 3<5S+ 0 0 75 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.766 111.6 51.8 -63.5 -27.0 10.8 39.1 7.8 117 117 A N T 3<5S- 0 0 67 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.227 112.9-117.4 -95.2 7.6 8.1 41.8 8.6 118 118 A N T < 5 - 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