==== 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 1TO1 . 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) . 13086.0 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 . 31 9.0 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 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 . 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 . 8 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 0.000 360.0 360.0 360.0 147.3 50.5 51.3 36.1 2 2 E Q - 0 0 48 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.555 360.0-150.1 -82.6 146.1 51.8 51.5 32.6 3 3 E S B -a 81 0A 64 77,-2.5 79,-1.1 -2,-0.2 76,-0.0 -0.930 9.0-138.3-116.7 145.8 53.2 48.5 30.8 4 4 E V - 0 0 64 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.907 26.8-128.9-105.1 109.1 55.9 48.6 28.2 5 5 E P >> - 0 0 18 0, 0.0 4,-1.4 0, 0.0 3,-1.2 -0.280 21.7-115.4 -55.8 147.2 55.0 46.1 25.4 6 6 E Y H 3> S+ 0 0 71 1,-0.3 4,-2.7 2,-0.2 5,-0.1 0.811 112.4 59.5 -56.6 -36.3 57.9 43.7 24.6 7 7 E G H 3> S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.839 100.5 54.7 -65.7 -33.2 58.3 45.0 21.1 8 8 E V H <4>S+ 0 0 2 -3,-1.2 5,-1.8 1,-0.2 4,-0.2 0.932 114.4 42.0 -64.8 -40.2 59.0 48.6 22.3 9 9 E S H ><5S+ 0 0 59 -4,-1.4 3,-1.5 1,-0.2 -2,-0.2 0.900 109.2 59.6 -70.7 -38.8 61.8 47.2 24.4 10 10 E Q H 3<5S+ 0 0 34 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.806 104.5 47.9 -61.6 -37.3 63.0 44.8 21.7 11 11 E I T 3<5S- 0 0 0 -4,-1.7 259,-2.6 -5,-0.1 260,-0.6 0.460 116.4-116.4 -83.8 2.5 63.7 47.7 19.2 12 12 E K T X>5 + 0 0 87 -3,-1.5 3,-0.9 -4,-0.2 4,-0.8 0.721 65.7 146.1 69.6 28.0 65.6 49.5 22.1 13 13 E A H >>< + 0 0 0 -5,-1.8 4,-2.2 1,-0.2 3,-1.0 0.886 64.1 65.6 -58.3 -38.9 63.2 52.5 22.2 14 14 E P H 3> S+ 0 0 43 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.817 93.6 62.0 -56.8 -28.4 63.7 52.8 26.0 15 15 E A H <> S+ 0 0 24 -3,-0.9 4,-1.0 2,-0.2 -2,-0.2 0.895 107.2 43.4 -63.3 -37.8 67.3 53.8 25.3 16 16 E L H XX>S+ 0 0 0 -3,-1.0 5,-2.5 -4,-0.8 4,-0.8 0.925 111.7 53.3 -71.1 -42.7 66.1 56.8 23.4 17 17 E H H ><5S+ 0 0 36 -4,-2.2 3,-1.2 1,-0.2 -2,-0.2 0.915 107.7 51.5 -57.1 -41.2 63.5 57.6 26.1 18 18 E S H 3<5S+ 0 0 109 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.749 105.3 55.6 -69.1 -26.5 66.3 57.5 28.7 19 19 E Q H <<5S- 0 0 73 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.608 127.9-101.6 -75.6 -14.2 68.4 60.0 26.6 20 20 E G T <<5S+ 0 0 55 -3,-1.2 2,-0.5 -4,-0.8 -3,-0.2 0.535 82.7 124.6 107.8 11.6 65.4 62.3 26.7 21 21 E Y < + 0 0 88 -5,-2.5 -1,-0.3 -6,-0.1 -2,-0.2 -0.911 15.0 151.8-119.1 125.3 63.9 61.7 23.3 22 22 E T S S- 0 0 23 -2,-0.5 65,-2.7 63,-0.1 66,-0.5 0.120 73.6 -85.2-139.0 15.2 60.3 60.6 22.7 23 23 E G > + 0 0 0 210,-0.3 3,-1.9 1,-0.2 66,-0.4 0.636 62.9 178.0 86.5 15.3 59.4 62.0 19.3 24 24 E S T 3 + 0 0 55 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.243 67.3 6.4 -58.1 137.1 58.4 65.5 20.4 25 25 E N T 3 S+ 0 0 140 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.518 95.4 127.6 70.8 9.0 57.3 67.8 17.6 26 26 E V < - 0 0 7 -3,-1.9 63,-2.9 61,-0.2 2,-0.6 -0.856 54.1-140.6 -98.2 130.1 57.5 65.0 15.0 27 27 E K E -b 89 0B 70 -2,-0.5 93,-2.3 91,-0.2 94,-2.1 -0.783 20.8-175.6 -97.6 118.8 54.3 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 -0.966 12.0-154.1-117.7 121.0 53.3 61.1 12.2 29 29 E A E -bc 91 122B 0 92,-2.9 94,-2.7 -2,-0.5 2,-0.8 -0.844 2.6-156.8 -93.3 124.7 50.3 60.3 9.9 30 30 E V E -bc 92 123B 1 61,-2.7 63,-2.4 -2,-0.6 2,-0.9 -0.882 10.3-161.4 -97.5 105.4 48.7 56.9 10.6 31 31 E I E +b 93 0B 0 92,-2.6 94,-0.5 -2,-0.8 2,-0.2 -0.828 51.3 90.1 -95.1 105.5 47.1 56.3 7.2 32 32 E D E S-b 94 0B 0 61,-2.1 63,-2.9 -2,-0.9 64,-1.7 -0.675 91.9 -36.2-168.3-153.1 44.6 53.7 8.3 33 33 E S S S- 0 0 0 1,-0.3 28,-0.5 61,-0.2 29,-0.4 0.168 94.9 -85.3 -86.0 16.3 41.0 53.1 9.6 34 34 E G - 0 0 1 59,-0.3 2,-0.4 -4,-0.2 -1,-0.3 -0.448 41.6-101.5 105.7 173.5 40.9 56.2 11.8 35 35 E I - 0 0 0 22,-2.2 2,-1.3 -2,-0.2 57,-0.1 -0.974 23.5-123.9-140.1 130.4 42.1 56.6 15.4 36 36 E D > - 0 0 18 -2,-0.4 3,-1.7 1,-0.2 23,-0.2 -0.552 27.4-172.0 -73.7 98.5 39.8 56.6 18.4 37 37 E S T 3 S+ 0 0 55 -2,-1.3 7,-0.3 21,-1.2 -1,-0.2 0.641 75.6 69.0 -72.4 -11.6 40.7 60.0 19.8 38 38 E S T 3 S+ 0 0 88 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.513 70.5 114.5 -79.5 -7.0 38.7 59.5 23.0 39 39 E H X - 0 0 2 -3,-1.7 3,-1.6 1,-0.2 169,-0.0 -0.516 65.5-143.6 -67.7 129.7 41.2 56.8 24.2 40 40 E P T 3 S+ 0 0 64 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.640 97.7 58.4 -71.7 -10.8 42.9 58.1 27.3 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.3 0.236 103.4 62.4 -99.4 16.0 46.3 56.5 26.3 42 42 E L < - 0 0 9 -3,-1.6 2,-0.5 32,-0.2 32,-0.1 -0.986 59.6-160.3-134.9 149.8 46.4 58.4 22.9 43 43 E K - 0 0 159 -2,-0.3 47,-0.7 30,-0.3 2,-0.6 -0.962 12.7-160.7-127.7 112.0 46.6 62.1 22.0 44 44 E V E -d 90 0B 28 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.857 6.4-169.3 -98.0 124.6 45.5 62.8 18.4 45 45 E A E - 0 0 58 45,-2.6 2,-0.3 -2,-0.6 46,-0.2 0.686 59.4 -55.8 -85.5 -24.8 46.8 66.1 17.1 46 46 E G E +d 91 0B 17 44,-1.1 46,-2.5 11,-0.0 2,-0.3 -0.972 57.5 162.1 172.7-167.4 44.6 66.2 13.9 47 47 E G E -d 92 0B 22 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.939 23.3-123.9 152.7-169.8 43.7 64.4 10.8 48 48 E A E -d 93 0B 19 44,-1.9 46,-2.1 -2,-0.3 2,-0.4 -0.965 17.6-123.0-165.0 151.4 41.2 64.0 7.9 49 49 E S E +d 94 0B 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.937 17.6 179.7-110.7 135.5 39.0 61.3 6.4 50 50 E M + 0 0 37 44,-3.3 45,-0.1 -2,-0.4 59,-0.1 0.090 55.6 108.1-107.1 8.4 39.2 60.3 2.7 51 51 E V > - 0 0 4 3,-0.5 3,-1.5 43,-0.4 45,-0.1 -0.863 63.6-149.3 -93.3 111.7 36.4 57.7 3.2 52 52 E P T 3 S+ 0 0 92 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.854 94.2 37.4 -50.2 -43.6 33.3 59.0 1.5 53 53 E S T 3 S+ 0 0 105 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.381 116.6 51.5 -94.6 2.2 30.8 57.3 3.9 54 54 E E < + 0 0 32 -3,-1.5 -3,-0.5 1,-0.1 -1,-0.2 -0.723 62.1 170.0-136.7 88.6 32.8 57.7 7.2 55 55 E T + 0 0 116 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.489 52.7 84.0 -85.9 -4.6 33.7 61.3 7.4 56 56 E N > - 0 0 69 1,-0.1 3,-1.3 -8,-0.1 -1,-0.1 -0.871 52.6-171.7-102.1 108.8 35.1 61.4 11.0 57 57 E P T 3 S+ 0 0 10 0, 0.0 -22,-2.2 0, 0.0 -1,-0.1 0.655 84.5 64.5 -71.8 -11.2 38.8 60.3 11.1 58 58 E F T 3 S+ 0 0 67 -24,-0.2 -21,-1.2 -22,-0.1 2,-0.5 0.227 88.3 77.3 -98.2 8.3 38.6 60.3 15.0 59 59 E Q < - 0 0 99 -3,-1.3 2,-0.8 -23,-0.2 -23,-0.1 -0.990 66.3-164.7-115.8 117.5 36.1 57.5 15.0 60 60 E D + 0 0 11 -2,-0.5 -26,-0.1 -26,-0.2 -24,-0.1 -0.861 11.9 175.9-106.5 100.4 37.7 54.1 14.3 61 61 E N S S+ 0 0 71 -2,-0.8 -1,-0.1 -28,-0.5 -27,-0.1 0.430 80.0 43.3 -82.0 1.1 35.0 51.6 13.4 62 62 E N S S- 0 0 37 -29,-0.4 -1,-0.1 34,-0.1 -28,-0.1 0.801 92.0-137.0-107.2 -46.8 37.5 48.8 12.7 63 63 E S S > S+ 0 0 18 -30,-0.2 4,-1.9 -29,-0.1 5,-0.2 -0.109 79.2 97.9 107.8 -21.9 40.0 49.0 15.6 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.904 79.6 50.4 -67.3 -47.0 43.1 48.5 13.4 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.850 110.5 51.3 -60.6 -36.6 44.1 52.2 13.1 66 66 E T H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 142,-0.4 0.897 110.4 48.1 -68.3 -38.9 43.8 52.7 16.8 67 67 E H H X S+ 0 0 0 -4,-1.9 4,-1.5 2,-0.2 141,-0.4 0.951 113.3 47.3 -66.2 -49.0 46.1 49.7 17.6 68 68 E V H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 3,-0.3 0.910 110.6 53.7 -54.6 -45.5 48.6 50.8 15.0 69 69 E A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.856 104.7 54.1 -60.1 -42.2 48.5 54.3 16.5 70 70 E G H X S+ 0 0 1 -4,-2.0 4,-2.1 138,-0.3 -1,-0.2 0.806 105.6 52.1 -61.9 -33.4 49.2 53.1 20.0 71 71 E T H < S+ 0 0 5 -4,-1.5 13,-2.7 -3,-0.3 14,-0.3 0.927 114.7 44.0 -68.3 -41.1 52.4 51.3 18.9 72 72 E V H < S- 0 0 0 -4,-1.9 13,-3.0 11,-0.2 -2,-0.2 0.931 140.2 -7.5 -59.8 -49.3 53.6 54.5 17.3 73 73 E A H < + 0 0 3 -4,-2.5 -30,-0.3 11,-0.2 -3,-0.2 0.183 66.3 161.5-153.9 26.0 52.6 56.9 20.1 74 74 E A < - 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