==== 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 24-NOV-04 1Y3B . 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) . 13094.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 70.6 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 . 25 7.3 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 0.000 360.0 360.0 360.0 146.7 50.7 51.3 36.3 2 2 E Q - 0 0 49 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.560 360.0-147.6 -83.4 148.7 51.9 51.5 32.7 3 3 E S B -a 81 0A 65 77,-2.6 79,-0.9 -2,-0.2 76,-0.0 -0.929 7.8-139.1-114.8 146.5 53.3 48.4 30.8 4 4 E V - 0 0 65 -2,-0.4 79,-0.1 77,-0.2 5,-0.1 -0.918 26.4-130.2-105.5 108.9 56.0 48.5 28.2 5 5 E P >> - 0 0 19 0, 0.0 4,-1.4 0, 0.0 3,-1.0 -0.272 22.3-114.3 -57.5 148.8 55.0 46.0 25.4 6 6 E Y H 3> S+ 0 0 71 1,-0.3 4,-2.7 2,-0.2 5,-0.1 0.833 112.5 59.4 -57.6 -34.3 57.9 43.6 24.6 7 7 E G H 3> S+ 0 0 1 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.852 99.9 55.6 -66.2 -32.7 58.3 45.0 21.0 8 8 E V H <4>S+ 0 0 3 -3,-1.0 5,-1.8 1,-0.2 -1,-0.2 0.929 114.3 41.4 -64.4 -44.0 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 0.883 108.6 60.2 -65.1 -41.2 61.9 47.1 24.4 10 10 E Q H 3<5S+ 0 0 35 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.842 104.4 47.9 -63.3 -33.4 63.1 44.8 21.7 11 11 E I T 3<5S- 0 0 0 -4,-1.8 259,-2.6 -5,-0.1 260,-0.6 0.463 115.9-116.8 -85.7 1.8 63.8 47.7 19.2 12 12 E K T X>5 + 0 0 90 -3,-1.5 3,-0.9 -4,-0.2 4,-0.8 0.719 65.2 146.8 70.2 28.2 65.7 49.5 22.1 13 13 E A H >>< + 0 0 0 -5,-1.8 4,-2.1 1,-0.2 3,-0.7 0.869 63.8 66.0 -57.4 -38.8 63.3 52.4 22.2 14 14 E P H 3> S+ 0 0 45 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.819 92.9 62.4 -56.1 -30.0 63.8 52.8 26.0 15 15 E A H <> S+ 0 0 24 -3,-0.9 4,-1.1 2,-0.2 -2,-0.2 0.898 106.4 43.8 -58.4 -40.7 67.5 53.7 25.3 16 16 E L H S+ 0 0 0 -4,-0.8 5,-2.4 -3,-0.7 4,-0.8 0.912 111.1 54.4 -71.0 -43.6 66.3 56.8 23.4 17 17 E H H ><5S+ 0 0 37 -4,-2.1 3,-1.1 1,-0.2 -2,-0.2 0.906 107.2 51.0 -54.4 -42.2 63.7 57.6 26.1 18 18 E S H 3<5S+ 0 0 110 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.743 104.8 56.1 -71.0 -25.7 66.5 57.5 28.8 19 19 E Q H 3<5S- 0 0 72 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.597 127.3-103.1 -73.5 -15.1 68.6 60.0 26.7 20 20 E G T <<5S+ 0 0 55 -3,-1.1 2,-0.5 -4,-0.8 -3,-0.2 0.533 82.0 125.6 107.8 11.8 65.6 62.3 26.8 21 21 E Y < + 0 0 86 -5,-2.4 -1,-0.3 -6,-0.1 -2,-0.2 -0.913 14.6 151.2-115.7 123.6 64.2 61.7 23.3 22 22 E T S S- 0 0 24 -2,-0.5 65,-2.6 63,-0.1 66,-0.6 0.163 73.4 -84.0-138.0 15.4 60.5 60.6 22.8 23 23 E G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.589 63.4 176.9 89.0 14.3 59.5 62.0 19.4 24 24 E S T 3 + 0 0 54 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.219 67.8 5.4 -57.2 135.2 58.6 65.5 20.5 25 25 E N T 3 S+ 0 0 141 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.545 96.0 127.8 70.5 9.5 57.5 67.9 17.7 26 26 E V < - 0 0 7 -3,-2.0 63,-2.9 61,-0.2 2,-0.6 -0.861 53.9-141.0 -98.7 129.9 57.7 65.1 15.1 27 27 E K E -b 89 0B 71 -2,-0.5 93,-2.1 91,-0.2 94,-1.8 -0.825 20.7-175.6 -96.4 120.1 54.5 64.9 13.0 28 28 E V E -bc 90 121B 0 61,-2.9 63,-2.9 -2,-0.6 2,-0.6 -0.964 12.4-153.2-120.3 121.0 53.4 61.3 12.2 29 29 E A E -bc 91 122B 0 92,-2.8 94,-2.6 -2,-0.5 2,-0.9 -0.839 2.3-156.8 -91.2 121.7 50.5 60.4 10.0 30 30 E V E -bc 92 123B 1 61,-2.7 63,-2.3 -2,-0.6 2,-0.8 -0.863 11.1-162.1 -93.8 105.2 48.8 57.1 10.7 31 31 E I E +b 93 0B 0 92,-2.5 94,-0.5 -2,-0.9 2,-0.2 -0.815 51.1 88.5 -96.2 107.5 47.2 56.5 7.3 32 32 E D E S-b 94 0B 0 61,-2.2 63,-3.0 -2,-0.8 64,-1.5 -0.706 92.3 -34.3-170.5-150.8 44.7 53.8 8.3 33 33 E S S S- 0 0 1 1,-0.3 28,-0.5 61,-0.2 29,-0.3 0.266 94.5 -86.0 -88.6 13.6 41.1 53.2 9.6 34 34 E G - 0 0 1 59,-0.3 2,-0.4 -4,-0.2 -1,-0.3 -0.495 42.1-101.7 104.4 173.5 41.0 56.3 11.8 35 35 E I - 0 0 0 22,-2.2 2,-1.3 -2,-0.2 57,-0.1 -0.977 22.4-123.3-137.9 130.6 42.2 56.8 15.5 36 36 E D > - 0 0 19 -2,-0.4 3,-1.7 1,-0.2 23,-0.2 -0.550 27.6-172.8 -70.8 97.0 39.9 56.7 18.5 37 37 E S T 3 S+ 0 0 57 -2,-1.3 7,-0.3 21,-1.2 -1,-0.2 0.622 76.0 68.7 -71.4 -11.0 40.9 60.1 20.0 38 38 E S T 3 S+ 0 0 89 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.526 70.2 114.7 -80.8 -8.2 38.8 59.5 23.2 39 39 E H X - 0 0 3 -3,-1.7 3,-1.7 1,-0.2 169,-0.0 -0.496 66.2-142.2 -64.0 129.0 41.3 56.8 24.3 40 40 E P T 3 S+ 0 0 63 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.673 98.5 57.4 -69.3 -13.1 43.0 58.1 27.5 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.2 36,-0.0 2,-0.3 0.217 102.5 63.8-100.3 14.7 46.3 56.6 26.4 42 42 E L < - 0 0 9 -3,-1.7 2,-0.5 32,-0.2 32,-0.1 -0.981 58.9-160.5-133.1 147.0 46.5 58.5 23.1 43 43 E K - 0 0 160 -2,-0.3 47,-0.6 30,-0.3 2,-0.6 -0.944 13.0-160.4-122.3 112.8 46.7 62.1 22.2 44 44 E V E -d 90 0B 28 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.825 6.7-170.1 -97.0 125.2 45.6 62.9 18.6 45 45 E A E - 0 0 58 45,-2.6 2,-0.3 -2,-0.6 46,-0.2 0.693 59.6 -50.4 -85.8 -25.7 46.9 66.3 17.2 46 46 E G E +d 91 0B 17 44,-1.0 46,-2.3 11,-0.0 2,-0.3 -0.975 58.5 160.5 175.5-170.7 44.8 66.5 14.0 47 47 E G E -d 92 0B 21 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.946 22.5-128.7 155.6-172.0 43.8 64.5 10.9 48 48 E A E -d 93 0B 20 44,-1.9 46,-1.9 -2,-0.3 2,-0.5 -0.955 17.8-122.3-165.6 151.7 41.3 64.2 8.1 49 49 E S E +d 94 0B 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.917 18.2 179.3-109.0 132.0 39.1 61.6 6.5 50 50 E M + 0 0 36 44,-3.0 45,-0.1 -2,-0.5 59,-0.1 0.140 56.9 106.0-102.0 8.2 39.2 60.5 2.8 51 51 E V > - 0 0 4 3,-0.5 3,-1.4 43,-0.4 45,-0.1 -0.857 64.2-150.3 -93.1 111.3 36.5 57.9 3.3 52 52 E P T 3 S+ 0 0 90 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.832 92.9 38.1 -54.4 -39.3 33.3 59.4 1.6 53 53 E S T 3 S+ 0 0 105 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.438 116.3 52.2 -93.8 0.7 30.8 57.6 3.9 54 54 E E < + 0 0 33 -3,-1.4 -3,-0.5 1,-0.1 -1,-0.2 -0.772 63.4 170.0-135.0 89.6 32.8 57.9 7.2 55 55 E T + 0 0 117 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.477 51.1 83.7 -88.3 -6.2 33.7 61.5 7.6 56 56 E N > - 0 0 69 1,-0.1 3,-1.1 -8,-0.1 -8,-0.1 -0.880 51.9-171.4-101.8 110.8 35.1 61.6 11.1 57 57 E P T 3 S+ 0 0 10 0, 0.0 -22,-2.2 0, 0.0 -1,-0.1 0.636 84.2 65.1 -73.3 -11.2 38.8 60.5 11.3 58 58 E F T 3 S+ 0 0 67 -24,-0.2 -21,-1.2 -22,-0.1 2,-0.5 0.266 88.7 76.5 -97.5 8.0 38.7 60.5 15.1 59 59 E Q < - 0 0 96 -3,-1.1 2,-0.8 -23,-0.2 -23,-0.1 -0.988 67.1-162.5-116.3 119.2 36.2 57.6 15.1 60 60 E D + 0 0 12 -2,-0.5 -26,-0.2 -26,-0.2 -24,-0.1 -0.853 13.2 175.4-107.4 102.0 37.8 54.3 14.4 61 61 E N S S+ 0 0 75 -2,-0.8 -1,-0.1 -28,-0.5 -27,-0.1 0.454 81.0 43.3 -84.2 -3.5 35.0 51.8 13.3 62 62 E N S S- 0 0 43 -29,-0.3 -1,-0.2 34,-0.1 -28,-0.1 0.796 92.5-138.1-104.6 -44.0 37.5 49.0 12.6 63 63 E S S > S+ 0 0 19 -30,-0.2 4,-1.7 -29,-0.1 5,-0.1 -0.041 78.3 99.0 107.3 -24.0 39.9 49.2 15.6 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 3,-0.2 0.924 78.1 50.0 -64.0 -50.7 43.0 48.6 13.4 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.833 109.7 53.4 -58.0 -36.3 44.2 52.3 13.1 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 142,-0.4 0.894 108.9 47.9 -66.1 -40.0 43.9 52.8 16.9 67 67 E H H X S+ 0 0 0 -4,-1.7 4,-1.6 -3,-0.2 141,-0.3 0.950 113.1 48.1 -66.6 -49.6 46.1 49.7 17.6 68 68 E V H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 3,-0.3 0.917 109.9 53.4 -53.1 -47.4 48.7 50.9 15.0 69 69 E A H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.868 104.9 54.6 -59.2 -41.8 48.6 54.5 16.5 70 70 E G H X S+ 0 0 1 -4,-1.8 4,-2.0 138,-0.3 -1,-0.2 0.836 105.5 51.9 -64.1 -32.8 49.3 53.1 20.1 71 71 E T H < S+ 0 0 5 -4,-1.6 13,-2.6 -3,-0.3 14,-0.2 0.934 115.0 43.9 -67.5 -41.5 52.5 51.3 18.9 72 72 E V H < S- 0 0 0 -4,-2.0 13,-3.0 11,-0.2 -2,-0.2 0.937 140.1 -7.6 -60.5 -48.6 53.7 54.6 17.3 73 73 E A H < + 0 0 3 -4,-2.8 -30,-0.3 11,-0.2 -3,-0.2 0.156 66.3 162.5-154.4 26.9 52.8 56.9 20.2 74 74 E A < - 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