==== 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 1Y48 . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR E.S.RADISKY,C.J.LU,G.KWAN,D.E.KOSHLAND JR. . 344 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12962.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 242 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 11.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 8.4 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 . 26 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 21.2 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 2 1 0 1 0 1 1 1 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 2 2 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 . 8 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 1 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 E A 0 0 124 0, 0.0 79,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 144.9 50.4 50.9 36.1 2 2 E Q - 0 0 47 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.619 360.0-148.4 -81.8 148.4 51.6 51.2 32.5 3 3 E S - 0 0 68 77,-2.5 79,-0.4 -2,-0.2 76,-0.0 -0.932 7.8-139.1-113.4 146.6 53.0 48.1 30.7 4 4 E V - 0 0 64 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.907 27.2-128.1-104.5 107.4 55.7 48.2 28.0 5 5 E P >> - 0 0 18 0, 0.0 4,-1.3 0, 0.0 3,-1.1 -0.235 22.2-114.7 -56.3 146.2 54.8 45.7 25.3 6 6 E Y H 3> S+ 0 0 71 1,-0.3 4,-2.8 2,-0.2 5,-0.1 0.852 112.8 61.0 -55.0 -35.2 57.6 43.4 24.5 7 7 E G H 3> S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.844 99.2 54.6 -63.8 -35.0 58.0 44.7 20.9 8 8 E V H <4>S+ 0 0 2 -3,-1.1 5,-1.9 1,-0.2 -1,-0.2 0.931 113.7 42.1 -66.1 -42.7 58.8 48.3 22.2 9 9 E S H ><5S+ 0 0 59 -4,-1.3 3,-1.6 1,-0.2 -2,-0.2 0.891 108.8 61.0 -68.2 -37.0 61.7 46.8 24.3 10 10 E Q H 3<5S+ 0 0 34 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.846 104.2 45.9 -61.9 -36.8 62.8 44.5 21.5 11 11 E I T 3<5S- 0 0 0 -4,-1.7 259,-2.8 -5,-0.1 260,-0.6 0.385 116.9-116.2 -86.1 4.2 63.6 47.3 19.0 12 12 E K T X>5 + 0 0 95 -3,-1.6 3,-0.9 257,-0.2 4,-0.8 0.715 65.6 146.6 67.9 29.0 65.4 49.1 21.9 13 13 E A H >>< + 0 0 0 -5,-1.9 4,-2.1 1,-0.2 3,-0.8 0.878 63.7 66.9 -58.5 -39.4 63.1 52.1 22.1 14 14 E P H 3> S+ 0 0 45 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.815 92.8 62.2 -55.1 -29.0 63.6 52.4 25.9 15 15 E A H <> S+ 0 0 23 -3,-0.9 4,-1.3 2,-0.2 -2,-0.2 0.919 106.8 43.7 -59.3 -41.1 67.3 53.4 25.2 16 16 E L H S+ 0 0 0 -3,-0.8 5,-2.5 -4,-0.8 4,-0.8 0.917 111.8 53.2 -67.9 -43.6 66.0 56.5 23.3 17 17 E H H ><5S+ 0 0 37 -4,-2.1 3,-1.2 1,-0.2 -2,-0.2 0.907 107.7 51.5 -57.9 -40.5 63.4 57.2 26.0 18 18 E S H 3<5S+ 0 0 111 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.804 105.3 55.2 -68.7 -30.5 66.2 57.1 28.7 19 19 E Q H 3<5S- 0 0 74 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.640 127.0-104.0 -73.0 -12.4 68.3 59.6 26.6 20 20 E G T <<5S+ 0 0 56 -3,-1.2 2,-0.5 -4,-0.8 -3,-0.2 0.548 81.1 127.3 101.4 16.0 65.2 61.9 26.7 21 21 E Y < + 0 0 85 -5,-2.5 -1,-0.3 -6,-0.1 -2,-0.2 -0.919 14.5 151.5-114.0 123.8 63.8 61.3 23.2 22 22 E T S S- 0 0 23 -2,-0.5 65,-2.6 63,-0.1 66,-0.6 0.198 73.5 -84.2-138.4 13.2 60.2 60.3 22.7 23 23 E G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.627 63.5 178.2 90.8 14.0 59.2 61.6 19.2 24 24 E S T 3 + 0 0 56 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.253 67.4 4.0 -59.0 135.0 58.3 65.2 20.4 25 25 E N T 3 S+ 0 0 140 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.604 95.8 127.7 67.1 14.9 57.2 67.5 17.6 26 26 E V < - 0 0 6 -3,-2.0 63,-3.0 61,-0.2 2,-0.6 -0.889 54.4-140.1-101.9 132.1 57.4 64.8 15.0 27 27 E K E -a 89 0A 70 -2,-0.5 93,-2.3 91,-0.2 94,-1.8 -0.818 20.4-174.6 -98.8 121.3 54.2 64.5 13.0 28 28 E V E -ab 90 121A 0 61,-3.1 63,-3.1 -2,-0.6 2,-0.6 -0.957 11.9-154.0-118.7 122.4 53.2 61.0 12.2 29 29 E A E -ab 91 122A 0 92,-2.8 94,-2.7 -2,-0.5 2,-0.9 -0.829 2.8-156.8 -95.0 118.4 50.2 60.2 9.9 30 30 E V E -ab 92 123A 0 61,-2.8 63,-2.3 -2,-0.6 2,-0.9 -0.866 11.5-161.6 -89.5 102.0 48.6 56.8 10.6 31 31 E I E +a 93 0A 0 92,-2.5 94,-0.5 -2,-0.9 2,-0.2 -0.807 51.3 89.2 -92.1 108.3 47.0 56.3 7.2 32 32 E D E S-a 94 0A 0 61,-2.3 63,-2.9 -2,-0.9 64,-1.7 -0.707 92.3 -34.2-170.9-150.9 44.5 53.7 8.2 33 33 E S S S- 0 0 0 1,-0.3 28,-0.5 61,-0.2 29,-0.4 0.208 94.8 -87.4 -90.9 15.5 40.9 53.1 9.5 34 34 E G - 0 0 0 59,-0.3 2,-0.4 -4,-0.3 -1,-0.3 -0.439 42.5-102.1 102.9 177.0 40.8 56.2 11.7 35 35 E I - 0 0 0 22,-2.1 2,-1.3 -2,-0.2 57,-0.1 -0.982 22.6-121.6-139.5 131.9 42.0 56.5 15.3 36 36 E D > - 0 0 18 -2,-0.4 3,-1.7 1,-0.2 23,-0.2 -0.567 28.2-173.0 -74.5 99.9 39.8 56.5 18.4 37 37 E S T 3 S+ 0 0 54 -2,-1.3 7,-0.3 21,-1.1 -1,-0.2 0.656 76.3 68.0 -73.4 -17.0 40.7 59.9 19.8 38 38 E S T 3 S+ 0 0 89 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.509 70.0 113.0 -75.9 -11.2 38.7 59.3 23.0 39 39 E H X - 0 0 2 -3,-1.7 3,-1.7 1,-0.2 169,-0.0 -0.523 67.8-140.9 -61.3 130.2 41.1 56.5 24.1 40 40 E P T 3 S+ 0 0 62 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.670 98.4 58.7 -73.0 -12.0 42.8 57.9 27.3 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.4 36,-0.0 2,-0.4 0.218 102.1 63.4 -99.9 16.0 46.1 56.4 26.2 42 42 E L < - 0 0 9 -3,-1.7 2,-0.5 32,-0.2 32,-0.1 -0.988 59.1-160.8-131.1 151.3 46.2 58.3 22.9 43 43 E K - 0 0 160 -2,-0.4 47,-0.6 30,-0.3 2,-0.6 -0.962 12.7-160.6-125.4 115.4 46.5 61.9 22.0 44 44 E V E -c 90 0A 27 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.841 6.3-169.9-100.1 127.2 45.4 62.7 18.5 45 45 E A E - 0 0 56 45,-2.7 2,-0.3 -2,-0.6 46,-0.2 0.673 60.0 -48.7 -91.6 -23.7 46.7 66.0 17.1 46 46 E G E +c 91 0A 18 44,-1.0 46,-2.4 11,-0.0 2,-0.3 -0.977 58.7 161.8 177.9-166.8 44.7 66.2 13.9 47 47 E G E -c 92 0A 21 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.967 22.6-128.0 152.2-176.9 43.6 64.3 10.8 48 48 E A E -c 93 0A 19 44,-2.0 46,-2.0 -2,-0.3 2,-0.5 -0.943 17.0-126.0-161.8 149.3 41.2 64.0 7.9 49 49 E S E +c 94 0A 28 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.926 17.8 179.2-108.7 129.8 38.9 61.3 6.4 50 50 E M + 0 0 36 44,-3.3 45,-0.2 -2,-0.5 -1,-0.1 0.214 55.7 106.3-100.6 7.3 39.0 60.4 2.8 51 51 E V > - 0 0 3 3,-0.5 3,-1.6 43,-0.4 45,-0.1 -0.842 64.8-149.1 -91.4 111.7 36.3 57.7 3.2 52 52 E P T 3 S+ 0 0 93 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.837 94.0 38.8 -56.1 -35.6 33.2 59.2 1.6 53 53 E S T 3 S+ 0 0 104 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.416 115.4 51.9 -98.6 6.3 30.7 57.5 3.9 54 54 E E < + 0 0 34 -3,-1.6 -3,-0.5 40,-0.1 -1,-0.2 -0.742 63.1 170.1-135.9 88.8 32.7 57.7 7.2 55 55 E T + 0 0 118 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.477 52.3 83.0 -87.0 -5.0 33.6 61.4 7.5 56 56 E N > - 0 0 69 1,-0.1 3,-1.3 -8,-0.1 -1,-0.1 -0.869 52.6-171.7-101.2 109.2 35.0 61.4 11.0 57 57 E P T 3 S+ 0 0 10 0, 0.0 -22,-2.1 0, 0.0 -1,-0.1 0.648 84.2 65.9 -73.4 -11.6 38.7 60.3 11.1 58 58 E F T 3 S+ 0 0 69 -24,-0.2 -21,-1.1 -22,-0.1 2,-0.5 0.275 88.5 76.8 -93.0 10.1 38.5 60.2 15.0 59 59 E Q < - 0 0 99 -3,-1.3 2,-0.8 -23,-0.2 -23,-0.1 -0.985 65.3-165.9-120.7 120.0 36.0 57.4 14.9 60 60 E D + 0 0 11 -2,-0.5 -26,-0.2 -26,-0.1 -24,-0.1 -0.888 11.9 175.2-112.5 100.7 37.6 54.0 14.2 61 61 E N S S+ 0 0 79 -2,-0.8 -1,-0.1 -28,-0.5 -27,-0.1 0.439 80.5 46.3 -86.3 0.0 34.8 51.5 13.3 62 62 E N S S- 0 0 31 -29,-0.4 -1,-0.1 34,-0.1 -28,-0.1 0.822 92.1-138.3-102.2 -45.6 37.3 48.7 12.5 63 63 E S S > S+ 0 0 14 -30,-0.2 4,-1.8 -29,-0.1 5,-0.2 -0.065 78.9 97.6 106.4 -24.3 39.8 48.9 15.5 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.913 79.1 49.9 -64.9 -46.2 42.9 48.4 13.3 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.860 110.6 51.8 -64.1 -33.9 44.0 52.1 13.0 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 142,-0.3 0.902 110.1 48.3 -70.6 -37.3 43.7 52.6 16.8 67 67 E H H X S+ 0 0 0 -4,-1.8 4,-1.7 2,-0.2 141,-0.3 0.949 113.2 47.3 -67.0 -51.8 45.9 49.5 17.5 68 68 E V H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.907 110.0 53.8 -51.8 -48.2 48.5 50.7 15.0 69 69 E A H X S+ 0 0 0 -4,-2.4 4,-2.6 -5,-0.2 -1,-0.2 0.880 105.0 53.9 -57.1 -42.1 48.4 54.2 16.5 70 70 E G H X S+ 0 0 2 -4,-1.9 4,-2.2 138,-0.3 -1,-0.2 0.821 106.4 51.9 -63.4 -33.2 49.1 52.8 20.0 71 71 E T H < S+ 0 0 5 -4,-1.7 13,-2.6 1,-0.2 14,-0.2 0.923 114.7 43.6 -68.4 -41.3 52.2 51.1 18.8 72 72 E V H < S- 0 0 0 -4,-2.1 13,-3.0 11,-0.2 -2,-0.2 0.925 140.6 -7.5 -60.4 -47.6 53.4 54.3 17.3 73 73 E A H < + 0 0 4 -4,-2.6 -30,-0.3 10,-0.2 -3,-0.2 0.159 65.2 163.8-155.0 24.6 52.5 56.6 20.1 74 74 E A < - 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