==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 30-NOV-04 1Y4D . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR E.S.RADISKY,C.J.LU,G.KWAN,D.E.KOSHLAND JR. . 339 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12976.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 8.6 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 . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 27 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 21.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 1 1 2 0 0 1 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 2 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 . 7 3 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 1 0 1 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 E A 0 0 126 0, 0.0 2,-0.4 0, 0.0 79,-0.3 0.000 360.0 360.0 360.0 155.1 10.8 18.7 28.2 2 2 E Q - 0 0 48 77,-0.2 2,-0.3 75,-0.2 79,-0.2 -0.778 360.0-159.8 -86.8 133.0 11.9 20.8 25.1 3 3 E S - 0 0 77 77,-2.6 79,-0.1 -2,-0.4 76,-0.0 -0.867 13.6-137.5-107.0 141.3 9.1 21.7 22.5 4 4 E V - 0 0 74 -2,-0.3 79,-0.1 77,-0.2 77,-0.1 -0.905 27.3-129.0 -97.2 112.9 9.9 22.8 18.9 5 5 E P >> - 0 0 21 0, 0.0 4,-1.0 0, 0.0 3,-0.7 -0.364 20.5-116.9 -60.9 148.0 7.6 25.8 18.1 6 6 E Y H 3> S+ 0 0 69 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.741 110.1 61.6 -64.8 -32.0 5.7 25.1 14.8 7 7 E G H 3> S+ 0 0 1 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.874 98.1 56.5 -61.0 -38.9 7.3 28.1 13.0 8 8 E V H <4>S+ 0 0 3 -3,-0.7 5,-1.7 1,-0.2 4,-0.2 0.921 113.9 39.8 -61.1 -44.3 10.8 26.6 13.3 9 9 E S H ><5S+ 0 0 60 -4,-1.0 3,-1.1 1,-0.2 -2,-0.2 0.841 107.8 62.8 -72.3 -31.0 9.7 23.3 11.6 10 10 E Q H 3<5S+ 0 0 30 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.829 106.3 45.4 -61.7 -35.8 7.5 25.2 9.0 11 11 E I T 3<5S- 0 0 0 -4,-1.5 259,-2.0 -3,-0.2 260,-0.6 0.515 116.4-119.8 -84.4 -2.5 10.6 26.9 7.6 12 12 E K T X>5 + 0 0 88 -3,-1.1 3,-0.7 -4,-0.2 4,-0.6 0.696 62.1 147.2 67.7 26.9 12.4 23.6 7.6 13 13 E A H >>< + 0 0 0 -5,-1.7 4,-1.6 1,-0.2 3,-1.1 0.869 63.2 67.8 -56.0 -35.7 15.3 24.5 10.1 14 14 E P H 3> S+ 0 0 51 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.852 90.1 61.4 -58.6 -34.0 15.4 20.8 11.5 15 15 E A H <> S+ 0 0 27 -3,-0.7 4,-0.5 1,-0.2 -2,-0.2 0.866 108.2 45.1 -57.6 -34.1 16.7 19.4 8.2 16 16 E L H X<>S+ 0 0 2 -3,-1.1 5,-2.5 -4,-0.6 3,-0.7 0.861 108.2 54.6 -77.6 -35.1 19.8 21.6 8.7 17 17 E H H ><5S+ 0 0 38 -4,-1.6 3,-1.6 1,-0.2 -2,-0.2 0.858 100.8 63.5 -64.6 -30.7 20.2 20.8 12.4 18 18 E S H 3<5S+ 0 0 103 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.730 102.9 47.8 -71.4 -21.7 20.3 17.1 11.3 19 19 E Q T <<5S- 0 0 102 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 0.260 127.2 -96.4 -95.7 14.2 23.5 17.7 9.2 20 20 E G T < 5S+ 0 0 58 -3,-1.6 2,-0.7 1,-0.2 -3,-0.2 0.614 83.0 133.3 86.9 11.8 25.2 19.6 12.0 21 21 E Y < + 0 0 75 -5,-2.5 -1,-0.2 1,-0.1 -2,-0.2 -0.860 9.9 138.5-104.5 111.2 24.3 23.1 10.8 22 22 E T S S- 0 0 29 -2,-0.7 65,-2.7 63,-0.1 66,-0.6 0.224 78.1 -83.9-134.9 9.6 23.0 25.2 13.7 23 23 E G > + 0 0 0 209,-0.2 3,-2.6 210,-0.2 66,-0.4 0.494 60.3 179.6 98.1 6.3 24.6 28.8 13.4 24 24 E S T 3 S- 0 0 71 1,-0.3 -1,-0.2 64,-0.1 64,-0.2 -0.115 70.7 -2.3 -53.9 129.5 27.9 28.0 15.1 25 25 E N T 3 S+ 0 0 139 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.398 96.0 131.3 73.4 1.9 30.2 31.2 15.2 26 26 E V < - 0 0 9 -3,-2.6 63,-2.6 61,-0.1 2,-0.5 -0.771 53.2-137.5 -89.1 128.6 27.7 33.3 13.2 27 27 E K E -a 89 0A 49 -2,-0.5 94,-1.8 91,-0.2 93,-1.8 -0.759 21.3-174.3 -96.4 119.4 27.1 36.7 15.0 28 28 E V E -ab 90 121A 0 61,-3.2 63,-3.1 -2,-0.5 2,-0.6 -0.967 10.8-156.2-118.8 116.0 23.6 37.9 15.1 29 29 E A E -ab 91 122A 0 92,-2.7 94,-2.6 -2,-0.5 2,-0.8 -0.848 3.1-158.5 -92.0 123.7 22.7 41.4 16.5 30 30 E V E -ab 92 123A 2 61,-2.5 63,-2.1 -2,-0.6 2,-0.8 -0.885 9.2-159.9 -98.3 103.8 19.1 41.6 17.8 31 31 E I E +ab 93 124A 0 92,-2.2 94,-0.6 -2,-0.8 63,-0.2 -0.818 51.8 87.5 -91.4 108.1 18.6 45.4 17.7 32 32 E D E S-a 94 0A 1 61,-1.7 63,-3.2 -2,-0.8 64,-1.7 -0.653 93.0 -35.0-170.4-148.2 15.7 45.8 20.1 33 33 E S S S- 0 0 1 1,-0.4 28,-0.4 61,-0.2 29,-0.4 0.261 94.7 -92.3 -91.6 8.1 14.7 46.3 23.9 34 34 E G - 0 0 1 -4,-0.2 -1,-0.4 59,-0.2 2,-0.4 -0.371 39.4 -95.6 104.0 177.5 17.6 44.2 25.1 35 35 E I - 0 0 0 22,-2.1 2,-1.4 30,-0.1 57,-0.1 -0.998 22.9-122.4-135.2 132.7 17.8 40.5 26.0 36 36 E D > - 0 0 20 -2,-0.4 3,-2.2 1,-0.2 23,-0.2 -0.512 29.0-173.1 -69.8 90.9 17.5 38.7 29.4 37 37 E S T 3 S+ 0 0 50 -2,-1.4 7,-0.3 21,-0.9 -1,-0.2 0.707 76.2 65.1 -66.4 -17.4 20.9 37.1 29.4 38 38 E S T 3 S+ 0 0 94 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.484 71.3 124.8 -87.2 0.9 20.1 35.1 32.6 39 39 E H X - 0 0 4 -3,-2.2 3,-1.9 1,-0.1 169,-0.0 -0.400 63.7-138.5 -53.4 123.7 17.4 33.1 30.8 40 40 E P T 3 S+ 0 0 67 0, 0.0 -1,-0.1 0, 0.0 39,-0.1 0.787 102.7 50.5 -55.9 -29.1 18.2 29.4 31.2 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.3 36,-0.0 2,-0.3 0.202 105.0 70.8 -96.7 16.4 17.3 28.8 27.5 42 42 E L < - 0 0 9 -3,-1.9 2,-0.4 32,-0.2 32,-0.1 -0.991 54.7-164.0-129.2 142.5 19.5 31.6 26.1 43 43 E K - 0 0 161 30,-0.3 47,-0.8 -2,-0.3 2,-0.5 -0.960 13.5-165.7-119.2 114.5 23.3 32.3 25.7 44 44 E V E -c 90 0A 27 -2,-0.4 47,-0.2 -7,-0.3 3,-0.1 -0.850 5.5-167.3-100.1 126.9 24.2 36.0 25.0 45 45 E A E - 0 0 55 45,-2.8 2,-0.3 -2,-0.5 46,-0.2 0.593 59.9 -43.3 -92.6 -17.1 27.8 36.6 23.7 46 46 E G E +c 91 0A 18 44,-0.9 46,-2.1 11,-0.0 2,-0.3 -0.978 59.0 166.5 173.8-170.3 28.0 40.4 24.1 47 47 E G E -c 92 0A 24 -2,-0.3 2,-0.3 44,-0.2 46,-0.2 -0.940 20.2-133.2 160.6 174.4 26.2 43.7 23.6 48 48 E A E -c 93 0A 22 44,-1.7 46,-1.3 -2,-0.3 2,-0.5 -0.928 17.9-128.5-157.1 145.8 25.8 47.4 24.2 49 49 E S E -c 94 0A 29 6,-0.5 46,-0.2 -2,-0.3 44,-0.1 -0.883 16.9-179.9 -99.6 126.9 23.0 49.8 25.2 50 50 E M + 0 0 38 44,-3.3 45,-0.2 -2,-0.5 -1,-0.1 0.282 57.9 102.7 -92.1 2.4 22.3 53.0 23.1 51 51 E V > - 0 0 4 3,-0.5 3,-1.0 43,-0.4 45,-0.1 -0.821 68.3-146.3 -97.3 110.3 19.4 54.0 25.4 52 52 E P T 3 S+ 0 0 95 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.774 93.0 37.4 -51.1 -36.8 20.8 56.8 27.7 53 53 E S T 3 S+ 0 0 112 1,-0.2 2,-0.5 2,-0.0 -2,-0.0 0.603 115.3 53.0 -95.9 -5.7 18.7 56.0 30.8 54 54 E E < + 0 0 40 -3,-1.0 -3,-0.5 1,-0.1 -1,-0.2 -0.792 63.1 168.8-123.7 84.6 18.8 52.1 30.6 55 55 E T + 0 0 114 -2,-0.5 -6,-0.5 -3,-0.2 -1,-0.1 0.530 51.4 85.2 -83.4 -7.9 22.6 51.3 30.2 56 56 E N > - 0 0 69 1,-0.1 3,-1.3 -8,-0.1 -1,-0.1 -0.854 51.1-174.6 -92.6 106.5 22.4 47.5 30.7 57 57 E P T 3 S+ 0 0 10 0, 0.0 -22,-2.1 0, 0.0 -1,-0.1 0.604 81.9 67.3 -75.3 -8.2 21.6 45.7 27.4 58 58 E F T 3 S+ 0 0 68 -24,-0.2 -21,-0.9 -22,-0.1 2,-0.5 0.221 88.6 73.5 -98.4 12.3 21.3 42.4 29.3 59 59 E Q < - 0 0 91 -3,-1.3 2,-0.7 -23,-0.2 -23,-0.1 -0.994 66.6-163.6-126.2 122.5 18.2 43.5 31.1 60 60 E D + 0 0 11 -2,-0.5 -26,-0.1 1,-0.1 -24,-0.1 -0.821 12.4 175.7-113.3 96.6 15.0 43.6 29.1 61 61 E N S S+ 0 0 89 -2,-0.7 -1,-0.1 -28,-0.4 -27,-0.1 0.616 80.9 47.4 -81.3 -8.8 12.4 45.7 30.9 62 62 E N S S- 0 0 29 -29,-0.4 -1,-0.2 34,-0.1 -28,-0.1 0.841 91.9-137.6 -90.8 -45.3 9.9 45.3 28.0 63 63 E S S > S+ 0 0 16 -30,-0.2 4,-1.4 -29,-0.1 3,-0.1 -0.131 78.3 98.8 103.8 -26.7 10.0 41.5 27.2 64 64 E H H >> S+ 0 0 2 1,-0.2 4,-2.2 2,-0.2 3,-0.7 0.946 79.2 48.8 -58.1 -61.1 10.0 42.0 23.3 65 65 E G H 3> S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.838 109.6 51.8 -44.0 -49.1 13.8 41.6 22.7 66 66 E T H 3> S+ 0 0 0 2,-0.2 4,-1.2 1,-0.2 142,-0.4 0.848 110.1 49.1 -59.8 -37.4 14.1 38.4 24.7 67 67 E H H S+ 0 0 0 -13,-2.8 3,-2.3 -14,-0.3 -1,-0.2 -0.675 76.2 174.3-124.9 71.1 19.9 28.9 14.7 86 86 E P T 3 S+ 0 0 7 0, 0.0 -10,-0.2 0, 0.0 -63,-0.2 0.584 76.0 50.4 -73.2 -12.7 20.5 27.5 18.2 87 87 E S T 3 S+ 0 0 54 -65,-2.7 -62,-0.7 -12,-0.1 -64,-0.2 0.238 84.6 124.7 -94.0 6.7 24.4 27.7 18.2 88 88 E A < - 0 0 12 -3,-2.3 2,-0.7 -66,-0.6 -61,-0.2 -0.251 68.2-117.5 -59.4 151.3 24.4 31.4 17.0 89 89 E S E -a 27 0A 31 -63,-2.6 -61,-3.2 -66,-0.4 2,-0.4 -0.884 34.5-152.4 -93.6 113.6 26.3 34.0 18.9 90 90 E L E -ac 28 44A 0 -47,-0.8 -45,-2.8 -2,-0.7 -44,-0.9 -0.735 9.9-164.0 -92.1 128.5 23.6 36.4 20.0 91 91 E Y E -ac 29 46A 42 -63,-3.1 -61,-2.5 -2,-0.4 2,-0.7 -0.967 13.1-142.3-115.5 130.9 24.4 40.1 20.6 92 92 E A E +ac 30 47A 0 -46,-2.1 -44,-1.7 -2,-0.5 2,-0.6 -0.817 19.8 179.5 -91.3 112.8 22.0 42.3 22.6 93 93 E V E -ac 31 48A 0 -63,-2.1 -61,-1.7 -2,-0.7 2,-0.5 -0.873 16.3-157.1-116.4 89.7 21.9 45.8 21.0 94 94 E K E +ac 32 49A 1 -46,-1.3 -44,-3.3 -2,-0.6 -43,-0.4 -0.602 35.9 146.0 -80.9 119.9 19.5 47.7 23.1 95 95 E V + 0 0 0 -63,-3.2 2,-0.3 -2,-0.5 -62,-0.2 0.352 55.6 73.0-131.0 -5.0 18.0 50.7 21.3 96 96 E L S S- 0 0 0 -64,-1.7 6,-0.2 6,-0.1 -34,-0.1 -0.912 70.5-133.0-121.5 143.6 14.5 50.7 22.9 97 97 E G > - 0 0 6 4,-2.7 3,-2.6 -2,-0.3 -2,-0.1 -0.191 42.4 -82.5 -82.6-180.0 13.3 51.6 26.4 98 98 E A T 3 S+ 0 0 43 1,-0.3 -65,-0.0 2,-0.2 -1,-0.0 0.749 129.6 56.4 -58.4 -32.8 11.0 49.7 28.8 99 99 E D T 3 S- 0 0 75 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.287 119.5-109.9 -80.2 9.1 7.9 51.2 27.0 100 100 E G S < S+ 0 0 0 -3,-2.6 215,-1.4 1,-0.2 2,-0.3 0.708 81.4 110.0 71.2 23.1 9.2 49.7 23.6 101 101 E S E +J 314 0B 15 213,-0.2 -4,-2.7 -4,-0.1 2,-0.3 -0.925 38.2 174.8-127.1 153.9 10.0 53.0 22.0 102 102 E G E -J 313 0B 0 211,-1.8 211,-2.5 -2,-0.3 2,-0.2 -0.973 33.1-100.5-149.3 162.8 13.3 54.7 21.0 103 103 E Q >> - 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