==== 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 23-NOV-04 1Y34 . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR E.S.RADISKY,C.J.LU,G.KWAN,D.E.KOSHLAND JR. . 345 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13146.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 43 12.5 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 . 0 0.0 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 7.5 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 . 2 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 . 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 0 125 0, 0.0 79,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 148.8 50.4 51.1 36.1 2 2 E Q - 0 0 48 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.576 360.0-149.8 -81.2 147.3 51.6 51.3 32.5 3 3 E S B -a 81 0A 67 77,-2.6 79,-1.2 -2,-0.2 76,-0.0 -0.915 9.1-138.6-117.4 144.5 53.1 48.3 30.7 4 4 E V - 0 0 63 -2,-0.4 79,-0.1 77,-0.2 5,-0.1 -0.912 26.4-129.3-102.6 111.5 55.7 48.3 28.0 5 5 E P >> - 0 0 16 0, 0.0 4,-1.4 0, 0.0 3,-1.1 -0.258 22.1-115.4 -58.8 148.3 54.8 45.8 25.3 6 6 E Y H 3> S+ 0 0 71 1,-0.3 4,-2.7 2,-0.2 5,-0.1 0.832 112.3 60.0 -58.9 -32.2 57.6 43.5 24.5 7 7 E G H 3> S+ 0 0 1 2,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.830 100.1 55.1 -67.6 -32.3 58.0 44.8 20.9 8 8 E V H <4>S+ 0 0 3 -3,-1.1 5,-1.9 1,-0.2 -1,-0.2 0.928 114.2 41.6 -65.6 -40.7 58.8 48.4 22.2 9 9 E S H ><5S+ 0 0 60 -4,-1.4 3,-1.6 1,-0.2 -2,-0.2 0.885 108.7 60.7 -68.4 -39.0 61.6 46.9 24.3 10 10 E Q H 3<5S+ 0 0 34 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.838 104.4 47.1 -62.3 -35.6 62.7 44.6 21.5 11 11 E I T 3<5S- 0 0 0 -4,-1.6 259,-2.7 -5,-0.1 260,-0.5 0.432 116.5-115.8 -86.3 2.0 63.5 47.4 19.1 12 12 E K T X>5 + 0 0 90 -3,-1.6 3,-1.0 -4,-0.2 4,-0.8 0.708 65.7 146.6 71.7 28.3 65.4 49.3 21.9 13 13 E A H >>< + 0 0 0 -5,-1.9 4,-2.1 1,-0.2 3,-0.9 0.863 64.0 65.8 -59.9 -38.5 63.0 52.2 22.1 14 14 E P H 3> S+ 0 0 43 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.802 93.3 62.2 -56.3 -29.8 63.5 52.6 25.9 15 15 E A H <> S+ 0 0 24 -3,-1.0 4,-1.0 2,-0.2 -2,-0.2 0.879 106.7 44.1 -61.5 -37.1 67.2 53.5 25.2 16 16 E L H S+ 0 0 0 -3,-0.9 5,-2.6 -4,-0.8 4,-0.7 0.913 111.4 53.4 -70.9 -41.1 65.9 56.5 23.3 17 17 E H H ><5S+ 0 0 36 -4,-2.1 3,-1.3 1,-0.2 -2,-0.2 0.905 107.2 51.5 -60.0 -41.7 63.4 57.3 26.0 18 18 E S H 3<5S+ 0 0 109 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.748 104.8 56.4 -69.5 -24.9 66.2 57.3 28.7 19 19 E Q H 3<5S- 0 0 73 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.592 127.6-103.0 -74.7 -13.9 68.2 59.7 26.6 20 20 E G T <<5S+ 0 0 56 -3,-1.3 2,-0.5 -4,-0.7 -3,-0.2 0.537 82.0 126.5 105.3 13.4 65.2 62.0 26.7 21 21 E Y < + 0 0 86 -5,-2.6 -1,-0.3 -6,-0.1 -2,-0.2 -0.913 14.0 150.2-116.8 125.2 63.8 61.4 23.2 22 22 E T S S- 0 0 23 -2,-0.5 65,-2.6 63,-0.1 66,-0.5 0.153 74.4 -83.7-138.5 13.0 60.2 60.4 22.7 23 23 E G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.614 62.8 178.4 90.5 15.3 59.2 61.8 19.3 24 24 E S T 3 + 0 0 55 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.220 68.0 5.1 -57.7 136.0 58.3 65.3 20.4 25 25 E N T 3 S+ 0 0 140 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.526 95.3 128.5 70.4 9.1 57.2 67.6 17.7 26 26 E V < - 0 0 7 -3,-2.0 63,-2.8 61,-0.2 2,-0.6 -0.858 53.7-140.5 -98.1 128.1 57.4 64.9 15.0 27 27 E K E -b 89 0B 72 -2,-0.5 94,-1.9 91,-0.2 93,-1.9 -0.790 21.0-175.9 -93.3 118.8 54.2 64.7 12.9 28 28 E V E -bc 90 121B 0 61,-3.0 63,-3.0 -2,-0.6 2,-0.6 -0.965 12.5-154.0-119.3 122.2 53.2 61.1 12.2 29 29 E A E -bc 91 122B 0 92,-2.8 94,-2.7 -2,-0.5 2,-0.9 -0.834 3.0-156.0 -93.2 122.2 50.2 60.3 9.9 30 30 E V E -bc 92 123B 0 61,-3.0 63,-2.3 -2,-0.6 2,-0.9 -0.872 11.1-161.6 -95.5 104.8 48.5 56.9 10.6 31 31 E I E +b 93 0B 0 92,-2.4 94,-0.5 -2,-0.9 2,-0.2 -0.824 52.1 88.6 -94.2 104.3 46.9 56.4 7.2 32 32 E D E S-b 94 0B 0 61,-2.2 63,-2.9 -2,-0.9 64,-1.6 -0.679 93.2 -35.5-169.2-149.3 44.4 53.7 8.2 33 33 E S S S- 0 0 1 1,-0.3 28,-0.5 61,-0.2 29,-0.4 0.246 94.2 -87.4 -89.9 16.4 40.8 53.2 9.5 34 34 E G - 0 0 0 59,-0.3 2,-0.4 -4,-0.2 -1,-0.3 -0.510 41.2-101.0 104.3 175.3 40.8 56.3 11.8 35 35 E I - 0 0 0 22,-2.1 2,-1.1 -2,-0.2 57,-0.1 -0.969 24.3-121.3-140.1 129.7 41.9 56.6 15.4 36 36 E D > - 0 0 17 -2,-0.4 3,-1.7 1,-0.2 23,-0.2 -0.536 27.0-170.7 -69.3 100.5 39.7 56.6 18.4 37 37 E S T 3 S+ 0 0 57 21,-1.3 7,-0.3 -2,-1.1 -1,-0.2 0.625 77.3 68.2 -74.3 -11.4 40.5 60.1 19.8 38 38 E S T 3 S+ 0 0 90 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.505 70.5 114.6 -81.6 -4.6 38.6 59.4 23.1 39 39 E H X - 0 0 3 -3,-1.7 3,-1.7 1,-0.2 169,-0.0 -0.512 64.6-144.2 -69.3 130.4 41.1 56.7 24.1 40 40 E P T 3 S+ 0 0 61 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.654 98.0 58.3 -72.3 -12.1 42.8 58.0 27.3 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.4 36,-0.0 2,-0.3 0.236 103.6 62.1 -99.1 14.8 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 -0.977 58.9-160.1-133.8 149.6 46.2 58.3 22.9 43 43 E K - 0 0 159 -2,-0.3 47,-0.7 30,-0.3 2,-0.6 -0.943 13.2-160.8-127.4 109.8 46.5 62.0 22.0 44 44 E V E -d 90 0B 27 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.835 5.8-170.4 -92.1 123.8 45.3 62.7 18.5 45 45 E A E - 0 0 57 45,-2.6 2,-0.3 -2,-0.6 46,-0.2 0.662 59.4 -49.0 -86.1 -21.6 46.6 66.1 17.2 46 46 E G E +d 91 0B 17 44,-1.0 46,-2.4 11,-0.1 2,-0.3 -0.973 59.0 160.2 171.4-172.7 44.6 66.3 14.0 47 47 E G E -d 92 0B 22 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.936 22.7-128.2 152.6-174.5 43.6 64.4 10.9 48 48 E A E -d 93 0B 19 44,-2.0 46,-1.8 -2,-0.3 2,-0.5 -0.958 17.9-122.8-164.3 151.4 41.1 64.1 8.0 49 49 E S E +d 94 0B 30 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.921 17.7 179.9-110.7 132.8 38.9 61.5 6.5 50 50 E M + 0 0 36 44,-3.5 45,-0.2 -2,-0.5 -1,-0.1 0.217 56.0 106.6-101.3 4.7 39.0 60.4 2.8 51 51 E V > - 0 0 5 3,-0.5 3,-1.6 43,-0.4 45,-0.1 -0.815 64.3-148.5 -91.1 112.7 36.2 57.8 3.2 52 52 E P T 3 S+ 0 0 91 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.846 94.4 37.2 -53.1 -40.4 33.1 59.3 1.6 53 53 E S T 3 S+ 0 0 106 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.443 116.1 53.0 -95.4 2.9 30.6 57.6 3.9 54 54 E E < + 0 0 33 -3,-1.6 -3,-0.5 1,-0.1 -1,-0.2 -0.760 61.8 170.1-134.7 87.0 32.6 57.9 7.2 55 55 E T + 0 0 120 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.504 52.6 83.4 -82.6 -6.9 33.6 61.6 7.5 56 56 E N > - 0 0 71 1,-0.1 3,-1.3 -8,-0.1 -8,-0.1 -0.866 52.1-172.0-103.2 108.2 35.0 61.5 11.0 57 57 E P T 3 S+ 0 0 10 0, 0.0 -22,-2.1 0, 0.0 -1,-0.1 0.626 84.1 65.3 -71.9 -10.9 38.6 60.4 11.2 58 58 E F T 3 S+ 0 0 68 -24,-0.2 -21,-1.3 -22,-0.1 2,-0.5 0.291 88.2 76.0 -94.9 6.9 38.4 60.4 15.0 59 59 E Q < - 0 0 100 -3,-1.3 2,-0.8 -23,-0.2 -23,-0.1 -0.985 66.9-163.2-115.6 119.9 35.9 57.6 15.0 60 60 E D + 0 0 12 -2,-0.5 -26,-0.1 -26,-0.2 -24,-0.1 -0.876 12.6 175.9-109.6 99.9 37.5 54.2 14.3 61 61 E N S S+ 0 0 72 -2,-0.8 -1,-0.1 -28,-0.5 -27,-0.1 0.424 80.4 43.7 -82.4 -1.3 34.7 51.8 13.3 62 62 E N S S- 0 0 45 -29,-0.4 -1,-0.2 34,-0.1 -28,-0.1 0.792 91.2-138.2-107.7 -45.8 37.2 49.0 12.5 63 63 E S S > S+ 0 0 20 -30,-0.2 4,-1.8 -29,-0.0 5,-0.1 -0.078 78.0 97.7 109.6 -24.4 39.7 49.1 15.5 64 64 E H H > S+ 0 0 3 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.906 80.2 49.7 -68.5 -48.6 42.8 48.5 13.3 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.828 109.9 52.4 -57.8 -37.9 43.9 52.2 13.0 66 66 E T H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 142,-0.4 0.897 110.3 47.6 -66.0 -38.2 43.6 52.7 16.8 67 67 E H H X S+ 0 0 0 -4,-1.8 4,-1.6 2,-0.2 141,-0.3 0.950 113.4 47.8 -67.5 -48.9 45.8 49.6 17.5 68 68 E V H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 3,-0.3 0.923 110.3 53.4 -55.7 -45.4 48.4 50.8 14.9 69 69 E A H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.877 104.2 54.9 -59.9 -40.5 48.3 54.2 16.4 70 70 E G H X S+ 0 0 2 -4,-2.0 4,-2.0 138,-0.3 -1,-0.2 0.829 105.6 52.1 -65.1 -31.0 49.0 52.9 19.9 71 71 E T H < S+ 0 0 5 -4,-1.6 13,-2.6 -3,-0.3 14,-0.3 0.929 115.1 43.3 -68.7 -41.9 52.1 51.1 18.8 72 72 E V H < S- 0 0 0 -4,-2.0 13,-2.9 11,-0.2 -2,-0.2 0.940 140.1 -6.3 -60.2 -47.9 53.4 54.4 17.2 73 73 E A H < + 0 0 3 -4,-2.8 -30,-0.3 11,-0.2 -3,-0.2 0.129 67.2 161.3-151.9 22.5 52.5 56.8 20.0 74 74 E A < - 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