==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX(PROTEINASE/INHIBITOR) 18-NOV-91 5SIC . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR Y.MITSUI,Y.TAKEUCHI,K.T.NAKAMURA . 382 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14439.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 12.0 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 . 3 0.8 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 . 28 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 19.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 2 0 1 0 0 2 1 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 1 4 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 PARALLEL BRIDGES PER LADDER . 3 2 1 0 2 0 0 2 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 . 3 0 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 0 128 0, 0.0 79,-0.6 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 168.0 -0.8 50.9 22.8 2 2 E Q B -a 80 0A 44 77,-0.3 2,-0.3 75,-0.1 79,-0.2 -0.919 360.0-154.7-118.0 144.0 2.7 49.4 23.2 3 3 E S - 0 0 68 77,-2.6 79,-0.3 -2,-0.3 76,-0.0 -0.941 11.9-134.2-127.6 154.1 3.5 47.0 26.0 4 4 E V - 0 0 66 -2,-0.3 77,-0.1 77,-0.2 79,-0.1 -0.894 25.5-129.3-106.8 106.6 6.7 46.1 27.8 5 5 E P >> - 0 0 20 0, 0.0 4,-1.1 0, 0.0 3,-0.6 -0.205 24.6-116.1 -48.3 142.4 7.1 42.4 28.3 6 6 E Y H 3> S+ 0 0 71 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.765 112.2 63.1 -57.4 -36.6 7.9 41.6 31.9 7 7 E G H 3> S+ 0 0 0 2,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.846 95.5 54.9 -54.8 -52.7 11.3 40.2 30.8 8 8 E V H <4>S+ 0 0 2 -3,-0.6 5,-1.6 1,-0.2 -1,-0.2 0.880 116.6 43.7 -50.9 -35.6 12.6 43.6 29.4 9 9 E S H ><5S+ 0 0 55 -4,-1.1 3,-1.6 2,-0.2 -2,-0.3 0.832 102.1 62.3 -77.7 -45.5 11.7 44.8 32.9 10 10 E Q H 3<5S+ 0 0 33 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.899 108.3 47.2 -45.8 -40.7 13.1 41.9 34.9 11 11 E I T 3<5S- 0 0 0 -4,-1.6 259,-2.1 258,-0.1 260,-0.5 0.414 112.6-116.5 -90.9 2.4 16.5 42.8 33.5 12 12 E K T X>5 + 0 0 90 -3,-1.6 4,-1.1 257,-0.2 3,-0.8 0.544 63.4 144.8 75.8 15.5 16.3 46.7 34.1 13 13 E A H >>< + 0 0 0 -5,-1.6 4,-1.9 1,-0.2 3,-1.4 0.897 64.7 58.1 -49.2 -57.3 16.4 47.7 30.5 14 14 E P H 3> S+ 0 0 45 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.744 96.7 62.7 -50.3 -34.1 14.1 50.7 30.9 15 15 E A H <> S+ 0 0 21 -3,-0.8 4,-0.9 2,-0.2 -2,-0.2 0.944 109.8 41.4 -54.4 -44.1 16.4 52.2 33.4 16 16 E L H XX>S+ 0 0 2 -3,-1.4 3,-2.9 -4,-1.1 5,-1.8 0.986 111.6 52.9 -74.0 -50.7 18.9 52.4 30.6 17 17 E H H ><5S+ 0 0 35 -4,-1.9 3,-0.8 1,-0.3 -1,-0.3 0.774 103.9 60.8 -50.9 -34.6 16.4 53.5 28.0 18 18 E S H 3<5S+ 0 0 100 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.831 104.7 47.1 -59.1 -32.2 15.5 56.3 30.4 19 19 E Q H <<5S- 0 0 107 -3,-2.9 -1,-0.2 -4,-0.9 -2,-0.2 0.384 130.4 -91.3 -98.9 5.2 19.2 57.6 30.3 20 20 E G T <<5S+ 0 0 53 -3,-0.8 2,-0.8 -4,-0.6 -3,-0.2 0.548 85.1 131.0 100.3 20.6 19.3 57.5 26.5 21 21 E Y < + 0 0 62 -5,-1.8 -1,-0.2 -6,-0.2 -2,-0.2 -0.884 10.0 145.4-109.9 107.2 20.8 54.0 26.0 22 22 E T S S- 0 0 30 -2,-0.8 65,-2.9 63,-0.1 66,-0.5 0.169 74.4 -95.5-121.9 8.9 18.7 52.0 23.5 23 23 E G > + 0 0 0 210,-0.3 3,-1.7 1,-0.2 66,-0.4 0.599 66.5 172.7 92.4 10.4 21.4 49.9 21.8 24 24 E S T 3 + 0 0 50 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.321 58.5 13.6 -60.6 147.4 21.7 52.5 19.0 25 25 E N T 3 S+ 0 0 152 62,-0.8 2,-0.3 1,-0.2 -1,-0.3 0.262 98.3 127.4 65.7 1.4 24.5 52.2 16.4 26 26 E V < - 0 0 7 -3,-1.7 63,-2.9 61,-0.1 2,-0.7 -0.695 56.1-136.5 -95.1 137.6 25.1 48.6 17.6 27 27 E K E -b 89 0B 55 -2,-0.3 93,-2.8 91,-0.2 94,-1.8 -0.748 22.7-179.2 -99.3 108.8 25.2 45.6 15.1 28 28 E V E -bc 90 121B 0 61,-3.7 63,-2.1 -2,-0.7 2,-0.5 -0.958 10.1-161.8-110.0 125.2 23.3 42.5 16.4 29 29 E A E -bc 91 122B 0 92,-1.8 94,-2.6 -2,-0.5 2,-0.8 -0.882 4.4-157.7-100.2 124.0 23.3 39.5 14.2 30 30 E V E -bc 92 123B 0 61,-3.8 63,-1.2 -2,-0.5 2,-0.6 -0.900 8.7-157.4-101.4 102.1 20.5 37.0 15.1 31 31 E I E +bc 93 124B 0 92,-2.3 94,-0.7 -2,-0.8 63,-0.2 -0.674 52.1 84.8 -78.3 125.3 21.7 33.7 13.7 32 32 E D E S-b 94 0B 0 61,-3.3 63,-3.4 -2,-0.6 64,-2.1 -0.695 94.1 -29.5-173.8-140.6 18.5 31.6 13.3 33 33 E S S S- 0 0 1 1,-0.4 28,-0.3 61,-0.2 29,-0.2 0.298 92.8 -99.3 -92.3 14.6 15.6 30.9 11.1 34 34 E G - 0 0 0 59,-0.4 -1,-0.4 -4,-0.3 2,-0.3 -0.592 38.9 -96.0 98.5-172.1 15.6 34.4 9.5 35 35 E I - 0 0 0 22,-1.6 2,-0.9 -2,-0.2 57,-0.1 -0.877 23.0-115.4-152.3 122.5 13.4 37.3 10.5 36 36 E D > - 0 0 22 -2,-0.3 3,-1.0 1,-0.2 23,-0.2 -0.434 31.8-170.6 -51.2 99.7 10.1 38.6 9.0 37 37 E S T 3 S+ 0 0 43 -2,-0.9 7,-0.3 21,-0.7 -1,-0.2 0.555 75.5 68.0 -73.3 2.2 11.5 41.9 7.8 38 38 E S T 3 + 0 0 94 20,-0.2 -1,-0.2 5,-0.1 -2,-0.1 0.515 69.6 109.4-108.1 3.7 8.0 43.1 7.0 39 39 E H X - 0 0 5 -3,-1.0 3,-0.8 1,-0.1 169,-0.0 -0.505 69.1-132.5 -66.2 143.6 6.5 43.3 10.5 40 40 E P T 3 S+ 0 0 59 0, 0.0 -1,-0.1 0, 0.0 39,-0.1 0.744 100.9 56.9 -75.5 -24.9 5.9 46.8 11.8 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-4.5 34,-0.0 2,-0.3 0.277 104.9 62.5 -92.9 9.2 7.5 46.4 15.2 42 42 E L < - 0 0 8 -3,-0.8 2,-0.3 32,-0.3 32,-0.1 -0.937 58.7-166.8-127.1 152.5 10.8 45.4 13.7 43 43 E K - 0 0 146 -2,-0.3 2,-0.6 30,-0.3 47,-0.5 -0.882 16.5-156.7-141.3 110.3 13.2 47.2 11.3 44 44 E V - 0 0 17 -2,-0.3 47,-0.1 -7,-0.3 3,-0.1 -0.765 9.7-165.6 -96.6 110.1 15.8 44.9 9.8 45 45 E A - 0 0 55 45,-1.1 2,-0.3 -2,-0.6 46,-0.2 0.949 60.6 -60.2 -59.1 -53.8 19.1 46.4 8.6 46 46 E G E +d 91 0B 15 44,-1.4 46,-1.6 11,-0.0 2,-0.3 -0.932 55.3 169.2-173.5-165.8 20.3 43.5 6.5 47 47 E G E -d 92 0B 27 -2,-0.3 2,-0.3 44,-0.3 46,-0.3 -0.945 19.0-130.4 157.2 178.8 21.3 39.8 6.7 48 48 E A E -d 93 0B 23 44,-2.1 46,-2.2 -2,-0.3 2,-0.4 -0.938 15.7-118.8-155.9 160.9 22.1 36.7 4.6 49 49 E S E +d 94 0B 27 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.950 17.7 179.9-113.8 130.2 21.1 33.0 4.3 50 50 E M + 0 0 39 44,-3.0 45,-0.2 -2,-0.4 5,-0.1 0.555 61.4 105.5 -97.1 -7.2 23.4 29.9 4.6 51 51 E V - 0 0 2 43,-0.5 3,-0.5 3,-0.4 -2,-0.1 -0.621 61.9-156.2 -76.9 117.7 20.3 27.7 3.9 52 52 E P S S+ 0 0 88 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.884 91.6 36.7 -67.3 -34.8 20.8 26.5 0.4 53 53 E S S S+ 0 0 103 1,-0.3 2,-0.4 -3,-0.1 -2,-0.1 0.448 119.9 50.8 -98.6 2.2 17.1 25.8 -0.3 54 54 E E + 0 0 38 -3,-0.5 -3,-0.4 1,-0.1 -1,-0.3 -0.750 63.8 161.9-141.7 88.7 15.9 28.8 1.7 55 55 E T + 0 0 102 -2,-0.4 -6,-0.4 -3,-0.2 -1,-0.1 0.283 42.3 92.2-100.5 6.7 17.8 31.8 0.5 56 56 E N > - 0 0 77 1,-0.1 3,-1.2 3,-0.1 -8,-0.1 -0.866 52.6-165.1 -99.9 111.1 15.8 34.9 1.7 57 57 E P T 3 S+ 0 0 16 0, 0.0 -22,-1.6 0, 0.0 -1,-0.1 0.799 86.6 61.1 -57.7 -27.8 17.1 35.9 5.1 58 58 E F T 3 S+ 0 0 59 -24,-0.2 -21,-0.7 -11,-0.1 2,-0.4 -0.196 85.3 83.4 -92.6 32.6 14.0 38.0 5.5 59 59 E Q < - 0 0 101 -3,-1.2 2,-0.8 -23,-0.2 -3,-0.1 -0.912 58.4-167.4-138.3 107.2 11.4 35.2 5.3 60 60 E D + 0 0 12 -2,-0.4 -24,-0.1 -26,-0.2 -26,-0.1 -0.912 12.9 172.3 -98.0 92.2 10.9 33.4 8.6 61 61 E N S S+ 0 0 80 -2,-0.8 -1,-0.1 -28,-0.3 -27,-0.1 0.083 81.7 46.9 -77.0 8.9 9.0 30.2 7.8 62 62 E N S S- 0 0 52 -29,-0.2 -1,-0.2 34,-0.1 2,-0.1 0.656 88.2-146.9-120.1 -37.6 9.5 29.0 11.4 63 63 E S S >> S+ 0 0 21 -30,-0.2 4,-3.1 146,-0.0 3,-1.0 -0.332 75.1 102.1 95.6 -36.5 8.5 32.1 13.3 64 64 E H H 3> S+ 0 0 3 1,-0.3 4,-2.0 2,-0.2 5,-0.1 0.795 81.5 45.6 -28.3 -62.1 11.1 31.1 15.9 65 65 E G H 3> S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.785 111.3 52.1 -63.8 -41.0 13.7 33.6 14.7 66 66 E T H <> S+ 0 0 0 -3,-1.0 4,-1.5 2,-0.2 142,-0.3 0.902 107.4 53.8 -63.8 -42.6 11.2 36.4 14.4 67 67 E H H >< S+ 0 0 0 -4,-3.1 3,-0.6 1,-0.2 4,-0.5 0.958 113.3 42.5 -55.2 -52.2 10.1 35.7 18.0 68 68 E V H >X S+ 0 0 0 -4,-2.0 4,-0.7 1,-0.3 3,-0.6 0.755 107.5 58.3 -59.3 -46.2 13.8 36.1 19.1 69 69 E A H 3X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 3,-0.5 0.758 103.3 56.3 -57.1 -35.9 14.6 39.1 17.0 70 70 E G H S+ 0 0 0 -13,-3.5 3,-1.6 1,-0.1 -1,-0.3 -0.775 78.0 176.8-125.2 77.3 17.8 47.3 22.6 86 86 E P T 3 S+ 0 0 8 0, 0.0 -10,-0.2 0, 0.0 -63,-0.2 0.624 76.5 44.9 -59.5 -29.0 15.2 49.1 20.5 87 87 E S T 3 S+ 0 0 53 -65,-2.9 -62,-0.8 -12,-0.1 -64,-0.2 0.242 85.8 129.1-101.4 11.6 17.6 51.2 18.3 88 88 E A < - 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