==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-JUN-04 1TO2 . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR E.S.RADISKY,G.KWAN,C.J.KAREN LU,D.E.KOSHLAND JR. . 344 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13001.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 245 71.2 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 . 27 7.8 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 . 74 21.5 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 0 126 0, 0.0 79,-0.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 147.9 50.3 51.0 36.2 2 2 E Q - 0 0 48 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.615 360.0-148.8 -79.1 144.5 51.5 51.2 32.7 3 3 E S B -a 81 0A 63 77,-2.7 79,-0.8 -2,-0.3 76,-0.0 -0.917 7.9-139.3-112.7 144.4 52.9 48.2 30.8 4 4 E V - 0 0 64 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.908 26.0-129.3-101.1 108.8 55.6 48.2 28.2 5 5 E P >> - 0 0 16 0, 0.0 4,-1.4 0, 0.0 3,-1.1 -0.252 22.1-116.5 -56.1 146.6 54.7 45.8 25.4 6 6 E Y H 3> S+ 0 0 72 1,-0.3 4,-2.5 2,-0.2 5,-0.1 0.829 111.8 60.4 -58.8 -33.0 57.5 43.4 24.7 7 7 E G H 3> S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.842 99.4 55.8 -67.3 -31.1 58.0 44.7 21.1 8 8 E V H <4>S+ 0 0 2 -3,-1.1 5,-1.7 1,-0.2 -1,-0.2 0.925 114.0 41.4 -64.5 -42.3 58.7 48.3 22.3 9 9 E S H ><5S+ 0 0 59 -4,-1.4 3,-1.5 1,-0.2 -2,-0.2 0.876 108.8 60.2 -68.7 -36.9 61.5 46.8 24.4 10 10 E Q H 3<5S+ 0 0 33 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.827 104.5 47.9 -65.2 -34.3 62.7 44.5 21.7 11 11 E I T 3<5S- 0 0 0 -4,-1.7 259,-2.7 -5,-0.1 260,-0.6 0.438 116.6-115.8 -86.3 0.5 63.4 47.3 19.2 12 12 E K T X>5 + 0 0 90 -3,-1.5 3,-1.1 -4,-0.2 4,-0.8 0.700 65.9 146.1 75.8 25.9 65.3 49.1 22.0 13 13 E A H >>< + 0 0 0 -5,-1.7 4,-2.2 1,-0.2 3,-1.0 0.870 63.5 66.7 -60.3 -35.8 63.0 52.1 22.2 14 14 E P H 3> S+ 0 0 44 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.812 92.8 61.6 -58.2 -27.1 63.5 52.5 26.0 15 15 E A H <> S+ 0 0 23 -3,-1.1 4,-1.1 2,-0.2 -2,-0.2 0.869 106.8 44.3 -66.1 -35.9 67.1 53.4 25.3 16 16 E L H S+ 0 0 0 -3,-1.0 5,-2.6 -4,-0.8 4,-0.6 0.916 111.6 53.0 -68.6 -43.9 65.8 56.5 23.4 17 17 E H H ><5S+ 0 0 38 -4,-2.2 3,-1.3 1,-0.2 -2,-0.2 0.905 107.2 51.5 -56.9 -43.0 63.3 57.2 26.1 18 18 E S H 3<5S+ 0 0 110 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.774 105.1 56.2 -67.4 -27.4 66.1 57.2 28.8 19 19 E Q H 3<5S- 0 0 76 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.568 127.2-102.6 -72.8 -15.0 68.1 59.6 26.6 20 20 E G T <<5S+ 0 0 53 -3,-1.3 2,-0.5 -4,-0.6 -3,-0.2 0.521 82.3 125.9 105.9 10.0 65.1 62.0 26.8 21 21 E Y < + 0 0 86 -5,-2.6 -1,-0.3 -6,-0.1 -2,-0.2 -0.902 14.1 149.7-114.7 126.9 63.7 61.3 23.3 22 22 E T S S- 0 0 23 -2,-0.5 65,-2.7 63,-0.1 66,-0.5 0.150 74.7 -83.2-140.6 16.9 60.1 60.3 22.8 23 23 E G > + 0 0 0 210,-0.3 3,-2.1 209,-0.2 66,-0.4 0.603 63.2 177.6 86.6 12.8 59.1 61.7 19.4 24 24 E S T 3 + 0 0 54 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.246 68.2 5.7 -56.5 135.7 58.2 65.2 20.5 25 25 E N T 3 S+ 0 0 140 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.483 95.4 127.5 70.0 8.7 57.2 67.5 17.7 26 26 E V < - 0 0 7 -3,-2.1 63,-2.7 61,-0.2 2,-0.6 -0.857 53.9-141.4 -97.7 127.3 57.3 64.8 15.1 27 27 E K E -b 89 0B 70 -2,-0.5 94,-2.0 91,-0.2 93,-1.9 -0.789 20.4-175.0 -92.9 121.9 54.1 64.6 13.1 28 28 E V E -bc 90 121B 0 61,-3.0 63,-2.9 -2,-0.6 2,-0.6 -0.972 12.0-154.1-121.5 119.2 53.0 61.0 12.3 29 29 E A E -bc 91 122B 0 92,-2.8 94,-2.8 -2,-0.5 2,-0.9 -0.849 3.4-155.6 -92.2 121.4 50.0 60.2 10.1 30 30 E V E -bc 92 123B 0 61,-2.8 63,-2.3 -2,-0.6 2,-0.9 -0.868 11.0-160.6 -92.8 103.0 48.4 56.8 10.7 31 31 E I E +b 93 0B 0 92,-2.5 94,-0.5 -2,-0.9 2,-0.2 -0.817 51.6 88.9 -92.6 104.9 46.8 56.2 7.3 32 32 E D E S-b 94 0B 0 61,-2.2 63,-2.9 -2,-0.9 64,-1.6 -0.692 92.6 -36.0-167.6-148.6 44.3 53.6 8.3 33 33 E S S S- 0 0 0 1,-0.3 28,-0.5 61,-0.2 29,-0.3 0.210 94.7 -88.4 -91.7 15.0 40.7 53.0 9.6 34 34 E G - 0 0 0 59,-0.3 2,-0.4 -4,-0.2 -1,-0.3 -0.475 41.0 -99.6 102.1 176.8 40.7 56.1 11.9 35 35 E I - 0 0 0 22,-1.9 2,-1.2 -2,-0.2 57,-0.1 -0.974 25.6-119.5-140.5 130.3 41.8 56.5 15.5 36 36 E D > - 0 0 18 -2,-0.4 3,-1.7 1,-0.2 23,-0.2 -0.503 27.0-169.7 -68.6 101.3 39.5 56.5 18.6 37 37 E S T 3 S+ 0 0 61 21,-1.5 7,-0.3 -2,-1.2 -1,-0.2 0.572 78.3 67.2 -74.6 -7.2 40.3 59.9 19.9 38 38 E S T 3 S+ 0 0 88 20,-0.3 -1,-0.3 5,-0.1 -2,-0.1 0.494 70.7 115.2 -87.0 -3.9 38.4 59.2 23.2 39 39 E H X - 0 0 3 -3,-1.7 3,-1.8 1,-0.2 169,-0.0 -0.507 63.5-144.8 -69.0 126.8 41.0 56.6 24.3 40 40 E P T 3 S+ 0 0 62 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.655 97.6 57.7 -69.3 -12.8 42.7 57.9 27.5 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.3 0.223 102.9 63.6-101.3 16.4 46.0 56.3 26.4 42 42 E L < - 0 0 9 -3,-1.8 2,-0.5 32,-0.2 32,-0.1 -0.982 59.3-159.9-132.1 149.8 46.1 58.3 23.1 43 43 E K - 0 0 156 -2,-0.3 47,-0.7 30,-0.3 2,-0.6 -0.934 13.2-161.4-126.2 106.3 46.4 61.9 22.1 44 44 E V E -d 90 0B 28 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.788 5.5-170.4 -90.3 122.7 45.2 62.6 18.6 45 45 E A E - 0 0 57 45,-2.8 2,-0.3 -2,-0.6 46,-0.2 0.665 58.6 -51.2 -87.3 -23.3 46.5 65.9 17.3 46 46 E G E +d 91 0B 17 44,-1.0 46,-2.4 11,-0.0 2,-0.3 -0.972 59.0 159.7 172.4-171.5 44.4 66.2 14.1 47 47 E G E -d 92 0B 23 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.943 23.0-126.2 153.3-173.4 43.5 64.3 11.0 48 48 E A E -d 93 0B 19 44,-1.9 46,-2.0 -2,-0.3 2,-0.4 -0.959 17.4-122.9-162.6 153.3 41.0 64.0 8.2 49 49 E S E +d 94 0B 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.917 17.9 179.0-110.6 134.5 38.8 61.3 6.6 50 50 E M + 0 0 37 44,-3.4 45,-0.2 -2,-0.4 -1,-0.1 0.184 55.8 107.2-106.6 6.9 38.9 60.3 2.9 51 51 E V > - 0 0 4 3,-0.5 3,-1.4 43,-0.4 45,-0.1 -0.832 64.2-148.4 -90.4 114.2 36.2 57.7 3.3 52 52 E P T 3 S+ 0 0 91 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.855 94.5 38.3 -54.7 -40.1 33.0 59.0 1.7 53 53 E S T 3 S+ 0 0 104 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.463 115.6 53.0 -93.1 2.6 30.5 57.3 4.0 54 54 E E < + 0 0 31 -3,-1.4 -3,-0.5 1,-0.1 -1,-0.2 -0.734 60.8 170.5-134.2 84.8 32.6 57.8 7.3 55 55 E T + 0 0 119 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.531 55.0 83.0 -79.9 -8.7 33.4 61.5 7.6 56 56 E N > - 0 0 71 1,-0.1 3,-1.2 -8,-0.1 -1,-0.1 -0.860 52.9-173.1-100.5 109.9 34.8 61.4 11.1 57 57 E P T 3 S+ 0 0 11 0, 0.0 -22,-1.9 0, 0.0 -1,-0.1 0.635 82.6 65.9 -73.5 -11.6 38.5 60.3 11.3 58 58 E F T 3 S+ 0 0 67 -24,-0.2 -21,-1.5 -22,-0.1 2,-0.5 0.231 87.6 75.7 -96.4 8.0 38.3 60.2 15.1 59 59 E Q < - 0 0 106 -3,-1.2 2,-0.8 -23,-0.2 -23,-0.1 -0.995 66.9-161.7-117.5 122.2 35.8 57.3 15.2 60 60 E D + 0 0 12 -2,-0.5 -26,-0.1 -26,-0.1 -24,-0.1 -0.885 13.1 176.7-110.2 104.5 37.4 54.0 14.4 61 61 E N S S+ 0 0 73 -2,-0.8 -1,-0.1 -28,-0.5 -27,-0.1 0.411 81.2 43.4 -86.1 -0.1 34.7 51.5 13.4 62 62 E N S S- 0 0 36 -29,-0.3 -1,-0.1 34,-0.1 -28,-0.1 0.803 91.3-137.6-107.1 -48.8 37.1 48.7 12.7 63 63 E S S > S+ 0 0 19 -30,-0.2 4,-1.8 -29,-0.1 3,-0.2 -0.110 78.6 97.6 110.1 -25.2 39.7 48.9 15.6 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.903 80.2 49.3 -64.5 -48.4 42.8 48.4 13.5 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.830 110.8 52.1 -61.5 -34.1 43.8 52.0 13.2 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.9 -3,-0.2 142,-0.4 0.890 110.6 47.8 -68.1 -40.4 43.5 52.5 16.9 67 67 E H H X S+ 0 0 0 -4,-1.8 4,-1.6 2,-0.2 141,-0.4 0.956 113.2 47.1 -64.4 -50.2 45.7 49.5 17.6 68 68 E V H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 3,-0.3 0.918 110.3 53.7 -57.8 -43.9 48.3 50.7 15.1 69 69 E A H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.869 104.7 54.9 -62.8 -38.9 48.3 54.2 16.6 70 70 E G H X S+ 0 0 1 -4,-1.9 4,-2.1 138,-0.3 -1,-0.2 0.835 105.2 52.0 -65.8 -30.3 49.0 52.8 20.1 71 71 E T H < S+ 0 0 5 -4,-1.6 13,-2.6 -3,-0.3 14,-0.2 0.919 115.6 42.7 -69.0 -42.6 52.1 51.1 18.9 72 72 E V H < S- 0 0 0 -4,-2.0 13,-3.1 11,-0.2 -2,-0.2 0.932 139.8 -5.3 -60.1 -48.7 53.3 54.3 17.4 73 73 E A H < + 0 0 4 -4,-2.8 -30,-0.3 11,-0.2 -3,-0.2 0.159 66.5 159.9-150.0 24.4 52.3 56.7 20.2 74 74 E A < - 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