==== 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 10-JUN-04 1TM4 . COMPND 2 MOLECULE: SUBTILISIN BPN' PRECURSOR; . 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) . 13154.0 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 . 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 7.6 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 0 126 0, 0.0 79,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 145.7 50.6 51.3 36.4 2 2 E Q - 0 0 49 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.568 360.0-149.2 -83.2 148.9 51.7 51.5 32.8 3 3 E S B -a 81 0A 68 77,-2.7 79,-0.8 -2,-0.2 76,-0.0 -0.921 8.7-138.3-116.7 145.0 53.2 48.4 31.0 4 4 E V - 0 0 63 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.915 26.2-128.8-102.5 111.0 55.8 48.5 28.3 5 5 E P >> - 0 0 17 0, 0.0 4,-1.3 0, 0.0 3,-1.0 -0.250 22.6-114.9 -57.6 147.5 54.9 46.0 25.6 6 6 E Y H 3> S+ 0 0 70 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.825 112.3 60.8 -55.3 -34.0 57.8 43.6 24.7 7 7 E G H 3> S+ 0 0 1 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.843 99.5 54.9 -66.4 -33.2 58.1 45.0 21.2 8 8 E V H <4>S+ 0 0 3 -3,-1.0 5,-1.9 1,-0.2 -1,-0.2 0.934 114.0 42.1 -65.6 -42.3 58.9 48.5 22.4 9 9 E S H ><5S+ 0 0 60 -4,-1.3 3,-1.4 1,-0.2 -2,-0.2 0.878 108.4 60.6 -67.2 -38.0 61.8 47.1 24.5 10 10 E Q H 3<5S+ 0 0 33 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.828 104.5 46.9 -65.3 -32.8 62.9 44.7 21.8 11 11 E I T 3<5S- 0 0 0 -4,-1.6 259,-2.7 -3,-0.1 260,-0.6 0.434 116.7-115.8 -88.6 2.2 63.7 47.6 19.3 12 12 E K T X>5 + 0 0 89 -3,-1.4 3,-0.9 -4,-0.2 4,-0.7 0.720 65.2 147.5 71.2 30.3 65.5 49.4 22.2 13 13 E A H >>< + 0 0 0 -5,-1.9 4,-2.1 1,-0.2 3,-0.9 0.877 64.1 66.3 -59.0 -37.1 63.2 52.4 22.3 14 14 E P H 3> S+ 0 0 45 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.817 92.8 62.3 -58.4 -27.9 63.7 52.7 26.1 15 15 E A H <> S+ 0 0 23 -3,-0.9 4,-0.9 2,-0.2 -2,-0.2 0.889 106.7 43.7 -62.8 -37.8 67.4 53.7 25.4 16 16 E L H S+ 0 0 0 -3,-0.9 5,-2.6 -4,-0.7 4,-0.7 0.907 111.6 53.9 -67.5 -45.2 66.1 56.8 23.5 17 17 E H H ><5S+ 0 0 37 -4,-2.1 3,-1.2 1,-0.2 -2,-0.2 0.907 107.2 51.0 -57.2 -39.5 63.6 57.5 26.2 18 18 E S H 3<5S+ 0 0 110 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.757 105.0 56.0 -73.0 -24.9 66.4 57.5 28.9 19 19 E Q H 3<5S- 0 0 75 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.596 127.1-103.6 -75.2 -13.7 68.4 59.9 26.8 20 20 E G T <<5S+ 0 0 55 -3,-1.2 2,-0.5 -4,-0.7 -3,-0.2 0.547 81.3 126.2 103.8 15.7 65.4 62.2 26.9 21 21 E Y < + 0 0 87 -5,-2.6 -1,-0.3 -6,-0.1 -2,-0.2 -0.911 14.6 151.5-117.8 126.1 64.0 61.7 23.4 22 22 E T S S- 0 0 24 -2,-0.5 65,-2.6 63,-0.1 66,-0.5 0.154 73.8 -83.5-139.5 13.4 60.3 60.6 22.9 23 23 E G > + 0 0 0 210,-0.3 3,-2.1 209,-0.2 66,-0.4 0.596 63.3 178.5 90.6 14.5 59.4 62.0 19.4 24 24 E S T 3 + 0 0 56 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.197 67.7 4.6 -56.7 134.0 58.5 65.5 20.6 25 25 E N T 3 S+ 0 0 143 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.504 95.8 128.6 72.4 7.3 57.4 67.9 17.8 26 26 E V < - 0 0 8 -3,-2.1 63,-2.8 61,-0.2 2,-0.6 -0.840 53.8-140.0 -96.2 129.7 57.5 65.1 15.2 27 27 E K E -b 89 0B 70 -2,-0.5 93,-2.0 91,-0.2 94,-2.0 -0.779 21.2-176.2 -94.4 119.4 54.3 64.9 13.1 28 28 E V E -bc 90 121B 0 61,-2.9 63,-2.9 -2,-0.6 2,-0.6 -0.961 12.1-154.8-120.0 120.1 53.3 61.3 12.3 29 29 E A E -bc 91 122B 0 92,-2.7 94,-2.6 -2,-0.5 2,-0.8 -0.870 3.3-156.1 -93.0 122.7 50.3 60.5 10.1 30 30 E V E -bc 92 123B 1 61,-2.7 63,-2.2 -2,-0.6 2,-0.9 -0.868 11.0-161.7 -93.9 104.8 48.6 57.1 10.8 31 31 E I E +b 93 0B 0 92,-2.3 94,-0.5 -2,-0.8 2,-0.2 -0.820 52.0 88.6 -95.1 105.5 47.0 56.5 7.4 32 32 E D E S-b 94 0B 0 61,-2.0 63,-2.9 -2,-0.9 64,-1.5 -0.689 92.7 -34.8-169.9-151.1 44.5 53.9 8.4 33 33 E S S S- 0 0 1 1,-0.3 28,-0.4 61,-0.2 29,-0.3 0.227 94.5 -86.4 -87.0 14.4 40.9 53.3 9.7 34 34 E G - 0 0 0 -4,-0.2 2,-0.4 59,-0.2 -1,-0.3 -0.472 41.6-101.5 105.9 172.4 40.8 56.4 12.0 35 35 E I - 0 0 0 22,-2.1 2,-1.3 -2,-0.2 57,-0.1 -0.973 23.2-122.6-137.1 129.8 42.0 56.8 15.6 36 36 E D > - 0 0 18 -2,-0.4 3,-1.7 1,-0.2 23,-0.2 -0.545 27.4-172.1 -70.0 98.3 39.7 56.8 18.7 37 37 E S T 3 S+ 0 0 56 -2,-1.3 7,-0.3 21,-1.1 -1,-0.2 0.629 76.6 68.6 -71.5 -14.2 40.7 60.2 20.1 38 38 E S T 3 S+ 0 0 89 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.507 70.5 114.7 -78.1 -8.8 38.7 59.6 23.3 39 39 E H X - 0 0 3 -3,-1.7 3,-1.7 1,-0.1 169,-0.0 -0.512 65.8-142.6 -65.6 128.5 41.2 56.9 24.4 40 40 E P T 3 S+ 0 0 62 0, 0.0 -1,-0.1 0, 0.0 39,-0.1 0.672 98.6 56.8 -69.1 -13.0 42.9 58.2 27.6 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.3 0.192 103.3 64.2-101.2 16.8 46.2 56.6 26.5 42 42 E L < - 0 0 10 -3,-1.7 2,-0.5 32,-0.2 32,-0.1 -0.976 58.3-162.1-133.4 147.5 46.3 58.6 23.2 43 43 E K - 0 0 157 -2,-0.3 47,-0.6 30,-0.3 2,-0.5 -0.954 12.4-161.5-124.7 112.1 46.5 62.2 22.2 44 44 E V E -d 90 0B 28 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.846 6.3-170.1 -96.2 127.1 45.5 62.9 18.7 45 45 E A E - 0 0 58 45,-2.6 2,-0.3 -2,-0.5 46,-0.2 0.670 59.7 -46.0 -89.0 -23.8 46.7 66.3 17.4 46 46 E G E +d 91 0B 16 44,-1.0 46,-2.5 11,-0.1 2,-0.3 -0.975 58.6 159.8 175.9-172.1 44.7 66.5 14.1 47 47 E G E -d 92 0B 23 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.946 22.6-129.0 154.2-175.4 43.6 64.6 11.0 48 48 E A E -d 93 0B 20 44,-1.9 46,-1.8 -2,-0.3 2,-0.4 -0.954 17.9-125.0-163.1 150.7 41.2 64.3 8.2 49 49 E S E -d 94 0B 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.932 17.2-179.7-110.3 134.6 38.9 61.7 6.7 50 50 E M + 0 0 38 44,-3.4 45,-0.2 -2,-0.4 59,-0.1 0.176 56.0 107.2-104.9 6.1 39.0 60.6 3.0 51 51 E V > - 0 0 5 3,-0.5 3,-1.7 43,-0.4 45,-0.1 -0.830 63.9-148.9 -91.7 111.3 36.2 58.0 3.4 52 52 E P T 3 S+ 0 0 91 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.848 94.2 37.2 -52.0 -41.3 33.1 59.4 1.8 53 53 E S T 3 S+ 0 0 107 1,-0.2 2,-0.3 2,-0.0 -2,-0.0 0.423 116.1 53.1 -96.0 3.7 30.6 57.7 4.2 54 54 E E < + 0 0 33 -3,-1.7 -3,-0.5 1,-0.1 -1,-0.2 -0.747 61.8 170.1-135.5 87.8 32.7 58.0 7.4 55 55 E T + 0 0 118 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.503 52.6 83.5 -85.8 -5.6 33.6 61.7 7.7 56 56 E N > - 0 0 72 1,-0.1 3,-1.3 -8,-0.1 -1,-0.1 -0.870 52.4-171.7-101.7 109.0 35.0 61.7 11.2 57 57 E P T 3 S+ 0 0 11 0, 0.0 -22,-2.1 0, 0.0 -1,-0.1 0.634 84.9 64.4 -71.7 -11.1 38.7 60.6 11.4 58 58 E F T 3 S+ 0 0 66 -24,-0.2 -21,-1.1 -22,-0.1 2,-0.5 0.267 88.2 77.9 -96.2 8.0 38.5 60.5 15.2 59 59 E Q < - 0 0 100 -3,-1.3 2,-0.8 -23,-0.2 -23,-0.1 -0.983 65.5-164.8-115.3 118.1 36.0 57.7 15.2 60 60 E D + 0 0 12 -2,-0.5 -26,-0.1 -26,-0.1 -24,-0.1 -0.862 12.3 175.2-108.9 100.2 37.5 54.3 14.5 61 61 E N S S+ 0 0 75 -2,-0.8 -1,-0.1 -28,-0.4 -27,-0.1 0.407 80.5 43.0 -83.2 1.2 34.8 51.8 13.6 62 62 E N S S- 0 0 38 -29,-0.3 -1,-0.1 34,-0.1 -28,-0.1 0.803 92.0-137.5-107.7 -47.5 37.2 49.0 12.8 63 63 E S S > S+ 0 0 19 -30,-0.2 4,-1.8 -29,-0.1 5,-0.2 -0.063 77.8 99.3 109.4 -22.5 39.8 49.2 15.7 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.915 79.6 49.1 -63.3 -48.3 42.9 48.7 13.6 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.830 110.5 52.6 -63.2 -34.8 44.0 52.3 13.2 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 142,-0.3 0.891 110.1 47.3 -64.7 -40.8 43.7 52.8 17.0 67 67 E H H X S+ 0 0 0 -4,-1.8 4,-1.6 2,-0.2 141,-0.3 0.947 113.7 47.7 -66.7 -48.5 45.9 49.8 17.7 68 68 E V H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 3,-0.3 0.918 110.4 53.1 -57.6 -45.8 48.5 50.9 15.2 69 69 E A H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.872 104.9 54.9 -58.4 -41.7 48.4 54.5 16.7 70 70 E G H X S+ 0 0 2 -4,-1.8 4,-2.0 138,-0.3 -1,-0.2 0.836 105.4 51.9 -62.8 -33.8 49.1 53.1 20.2 71 71 E T H < S+ 0 0 6 -4,-1.6 13,-2.6 -3,-0.3 14,-0.3 0.938 114.9 43.5 -69.6 -39.2 52.2 51.3 19.0 72 72 E V H < S- 0 0 0 -4,-2.0 13,-2.9 11,-0.2 -2,-0.2 0.936 139.7 -6.0 -61.9 -49.6 53.5 54.6 17.5 73 73 E A H < + 0 0 4 -4,-2.8 -30,-0.3 11,-0.2 -3,-0.2 0.166 66.7 160.9-150.9 24.7 52.6 56.9 20.3 74 74 E A < - 0 0 0 -4,-2.0 9,-2.5 -5,-0.2 -32,-0.2 -0.270 56.1 -95.3 -53.6 140.0 50.6 55.6 23.3 75 75 E L - 0 0 45 -34,-2.5 2,-0.8 7,-0.2 4,-0.2 -0.163 23.2-120.3 -70.5 150.5 51.2 58.2 26.0 76 76 E N S S+ 0 0 110 10,-0.3 2,-0.2 6,-0.1 -1,-0.1 -0.798 70.4 102.1 -87.2 106.9 53.9 58.0 28.8 77 77 E N S S- 0 0 56 -2,-0.8 -75,-0.3 2,-0.3 -36,-0.0 -0.707 88.1 -68.4-161.5-158.8 51.8 58.1 32.0 78 78 E S S S+ 0 0 90 -2,-0.2 2,-0.3 -77,-0.1 -2,-0.1 0.163 101.4 72.5-102.3 20.7 50.6 55.7 34.7 79 79 E I S S- 0 0 59 2,-0.2 -2,-0.3 -4,-0.2 -77,-0.2 -0.911 89.1 -21.8-132.1 159.3 48.1 53.8 32.5 80 80 E G S S- 0 0 16 -2,-0.3 -77,-2.7 -79,-0.3 2,-0.2 -0.149 98.2 -23.1 59.8-134.2 47.9 51.3 29.7 81 81 E V B -a 3 0A 6 -79,-0.2 2,-0.4 -77,-0.1 -77,-0.2 -0.618 56.4-121.0-109.9 173.0 50.8 50.8 27.4 82 82 E L - 0 0 14 -79,-0.8 -7,-0.2 -2,-0.2 -8,-0.1 -0.968 26.6-137.3-115.2 131.8 53.8 53.0 26.4 83 83 E G - 0 0 0 -9,-2.5 -11,-0.2 -2,-0.4 -10,-0.2 -0.351 21.3-113.3 -80.4 165.0 54.3 53.9 22.7 84 84 E V S S+ 0 0 0 -13,-2.6 -11,-0.2 1,-0.3 -12,-0.2 0.913 117.1 20.6 -60.3 -44.0 57.6 53.9 20.8 85 85 E A S > S+ 0 0 0 -13,-2.9 3,-2.1 -14,-0.3 -1,-0.3 -0.723 76.8 176.1-128.2 74.4 57.4 57.7 20.5 86 86 E P T 3 S+ 0 0 6 0, 0.0 -10,-0.3 0, 0.0 -63,-0.2 0.609 77.1 49.6 -67.2 -13.8 55.0 58.8 23.2 87 87 E S T 3 S+ 0 0 53 -65,-2.6 -62,-0.7 -12,-0.1 -64,-0.2 0.341 82.0 126.4-100.5 6.4 55.4 62.5 22.6 88 88 E A < - 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