==== 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 1TMG . 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. . 345 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13250.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 70.4 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 7.5 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 0 125 0, 0.0 79,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 146.3 50.5 51.4 36.1 2 2 E Q - 0 0 49 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.562 360.0-149.2 -79.8 146.6 51.8 51.7 32.5 3 3 E S B -a 81 0A 65 77,-2.5 79,-1.1 -2,-0.2 76,-0.0 -0.921 8.0-139.2-115.0 142.6 53.2 48.6 30.7 4 4 E V - 0 0 65 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.914 26.0-128.9-102.6 110.7 55.9 48.6 28.0 5 5 E P >> - 0 0 18 0, 0.0 4,-1.4 0, 0.0 3,-1.2 -0.254 22.4-115.1 -57.7 145.9 54.9 46.1 25.3 6 6 E Y H 3> S+ 0 0 72 1,-0.3 4,-2.5 2,-0.2 5,-0.1 0.830 112.7 60.5 -57.0 -32.7 57.8 43.7 24.5 7 7 E G H 3> S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.832 99.7 54.6 -65.3 -33.9 58.2 45.1 21.0 8 8 E V H <4>S+ 0 0 3 -3,-1.2 5,-1.9 1,-0.2 4,-0.3 0.934 114.2 42.1 -65.9 -41.6 58.9 48.6 22.2 9 9 E S H ><5S+ 0 0 60 -4,-1.4 3,-1.4 1,-0.2 -2,-0.2 0.887 108.8 59.9 -67.1 -37.6 61.8 47.2 24.3 10 10 E Q H 3<5S+ 0 0 33 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.819 104.7 47.2 -66.2 -34.7 63.0 44.9 21.6 11 11 E I T 3<5S- 0 0 0 -4,-1.7 259,-2.8 -3,-0.1 260,-0.6 0.449 116.5-116.3 -84.8 1.2 63.7 47.7 19.1 12 12 E K T X>5 + 0 0 90 -3,-1.4 3,-0.9 -4,-0.3 4,-0.7 0.733 65.1 147.2 71.1 28.2 65.5 49.6 22.0 13 13 E A H >>< + 0 0 0 -5,-1.9 4,-2.1 1,-0.2 3,-0.9 0.873 64.3 65.9 -56.9 -37.9 63.1 52.5 22.1 14 14 E P H 3> S+ 0 0 42 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.813 92.7 62.4 -58.4 -28.4 63.7 52.9 25.9 15 15 E A H <> S+ 0 0 22 -3,-0.9 4,-1.0 2,-0.2 -2,-0.2 0.867 107.0 43.7 -61.9 -38.4 67.4 53.8 25.2 16 16 E L H S+ 0 0 0 -3,-0.9 5,-2.3 -4,-0.7 4,-0.7 0.911 111.4 53.7 -70.8 -42.2 66.1 56.9 23.3 17 17 E H H ><5S+ 0 0 37 -4,-2.1 3,-1.2 1,-0.2 -2,-0.2 0.919 107.4 51.5 -57.3 -41.2 63.5 57.7 26.0 18 18 E S H 3<5S+ 0 0 110 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.765 104.9 56.2 -69.4 -26.2 66.3 57.6 28.7 19 19 E Q H 3<5S- 0 0 73 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.602 127.3-102.5 -74.2 -14.8 68.4 60.1 26.6 20 20 E G T <<5S+ 0 0 55 -3,-1.2 2,-0.5 -4,-0.7 -3,-0.2 0.515 81.9 125.6 107.1 12.6 65.3 62.4 26.7 21 21 E Y < + 0 0 88 -5,-2.3 -1,-0.3 -6,-0.1 -2,-0.2 -0.890 15.0 151.4-117.2 126.7 63.9 61.8 23.2 22 22 E T S S- 0 0 21 -2,-0.5 65,-2.7 63,-0.1 66,-0.5 0.164 73.4 -82.8-139.4 13.6 60.3 60.7 22.6 23 23 E G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.599 63.3 178.0 90.1 11.0 59.3 62.1 19.2 24 24 E S T 3 + 0 0 56 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.231 67.4 3.9 -57.3 135.8 58.4 65.6 20.3 25 25 E N T 3 S+ 0 0 141 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.491 95.5 128.6 69.7 7.2 57.3 68.0 17.5 26 26 E V < - 0 0 7 -3,-2.0 63,-2.7 61,-0.2 2,-0.6 -0.827 53.6-141.3 -92.6 130.4 57.5 65.2 14.9 27 27 E K E -b 89 0B 70 -2,-0.5 94,-2.0 91,-0.2 93,-1.9 -0.797 20.9-175.6 -98.6 119.2 54.3 65.0 12.8 28 28 E V E -bc 90 121B 0 61,-2.9 63,-2.9 -2,-0.6 2,-0.6 -0.966 12.7-153.8-119.4 122.0 53.3 61.3 12.0 29 29 E A E -bc 91 122B 0 92,-2.8 94,-2.6 -2,-0.5 2,-0.9 -0.841 2.6-157.0 -92.8 120.6 50.3 60.5 9.8 30 30 E V E -bc 92 123B 0 61,-2.7 63,-2.2 -2,-0.6 2,-0.8 -0.871 11.5-160.7 -93.4 106.2 48.7 57.1 10.5 31 31 E I E +b 93 0B 0 92,-2.4 94,-0.5 -2,-0.9 2,-0.2 -0.825 51.4 89.5 -95.1 105.6 47.1 56.5 7.1 32 32 E D E S-b 94 0B 0 61,-2.0 63,-2.9 -2,-0.8 64,-1.6 -0.682 92.3 -35.6-168.4-151.6 44.6 53.9 8.1 33 33 E S S S- 0 0 1 1,-0.3 28,-0.5 61,-0.2 29,-0.3 0.230 94.8 -87.1 -86.7 16.7 41.0 53.3 9.4 34 34 E G - 0 0 0 59,-0.3 2,-0.4 -4,-0.2 -1,-0.3 -0.500 41.1-101.1 102.6 174.2 40.9 56.3 11.6 35 35 E I - 0 0 0 22,-2.1 2,-1.3 -2,-0.2 57,-0.1 -0.969 23.4-122.7-139.3 132.5 42.1 56.8 15.2 36 36 E D > - 0 0 18 -2,-0.4 3,-1.8 1,-0.2 23,-0.2 -0.571 27.0-172.2 -74.2 97.5 39.8 56.8 18.3 37 37 E S T 3 S+ 0 0 56 -2,-1.3 7,-0.3 21,-1.1 -1,-0.2 0.649 76.3 69.3 -69.3 -15.9 40.7 60.2 19.7 38 38 E S T 3 + 0 0 87 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.544 69.9 115.2 -76.6 -7.5 38.7 59.6 22.9 39 39 E H X - 0 0 3 -3,-1.8 3,-1.6 1,-0.2 169,-0.0 -0.499 65.4-142.6 -66.8 129.8 41.2 56.9 24.0 40 40 E P T 3 S+ 0 0 63 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.672 99.6 56.6 -68.3 -15.3 42.9 58.2 27.3 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.3 0.245 103.9 62.8 -98.6 13.9 46.2 56.6 26.2 42 42 E L < - 0 0 10 -3,-1.6 2,-0.5 32,-0.2 32,-0.1 -0.978 58.2-161.5-134.1 146.9 46.3 58.6 22.8 43 43 E K - 0 0 157 -2,-0.3 47,-0.6 30,-0.3 2,-0.5 -0.960 12.5-160.2-125.3 116.5 46.5 62.2 21.9 44 44 E V E -d 90 0B 27 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.852 6.5-169.0-101.3 126.5 45.4 63.0 18.3 45 45 E A E - 0 0 57 45,-2.6 2,-0.3 -2,-0.5 46,-0.2 0.677 60.1 -52.9 -86.9 -23.5 46.7 66.3 17.0 46 46 E G E +d 91 0B 17 44,-1.0 46,-2.4 11,-0.0 2,-0.3 -0.979 58.2 161.5 171.6-169.3 44.6 66.5 13.8 47 47 E G E -d 92 0B 23 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.948 22.6-125.7 154.2-173.1 43.7 64.6 10.7 48 48 E A E -d 93 0B 19 44,-1.9 46,-1.9 -2,-0.3 2,-0.4 -0.957 17.6-123.6-164.7 152.6 41.2 64.3 7.8 49 49 E S E -d 94 0B 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.925 16.7-179.1-109.2 134.7 39.0 61.6 6.3 50 50 E M + 0 0 38 44,-3.6 45,-0.2 -2,-0.4 5,-0.1 0.193 56.2 106.3-105.1 8.9 39.1 60.5 2.6 51 51 E V > - 0 0 5 3,-0.5 3,-1.3 43,-0.4 45,-0.1 -0.827 63.7-148.8 -95.2 114.5 36.3 57.9 3.0 52 52 E P T 3 S+ 0 0 94 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.852 94.7 37.2 -50.4 -43.5 33.2 59.3 1.4 53 53 E S T 3 S+ 0 0 110 1,-0.2 2,-0.3 2,-0.0 -2,-0.0 0.442 116.2 52.5 -95.1 1.1 30.7 57.5 3.7 54 54 E E < + 0 0 32 -3,-1.3 -3,-0.5 1,-0.1 -1,-0.2 -0.749 62.5 169.8-133.9 89.4 32.8 57.8 7.0 55 55 E T + 0 0 117 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.504 52.3 82.3 -87.2 -5.3 33.6 61.5 7.3 56 56 E N > - 0 0 70 1,-0.1 3,-1.4 -8,-0.1 -1,-0.1 -0.875 52.6-171.2-104.3 108.7 35.0 61.6 10.8 57 57 E P T 3 S+ 0 0 11 0, 0.0 -22,-2.1 0, 0.0 -1,-0.1 0.640 85.4 64.9 -71.9 -10.8 38.7 60.5 11.0 58 58 E F T 3 S+ 0 0 69 -24,-0.2 -21,-1.1 -22,-0.1 2,-0.5 0.293 88.3 77.2 -95.7 5.8 38.5 60.5 14.8 59 59 E Q < - 0 0 101 -3,-1.4 2,-0.8 -23,-0.2 -23,-0.1 -0.983 65.4-166.2-113.7 115.6 36.0 57.6 14.8 60 60 E D + 0 0 12 -2,-0.5 -26,-0.1 -26,-0.2 -24,-0.1 -0.876 11.8 175.1-106.8 102.7 37.6 54.3 14.1 61 61 E N S S+ 0 0 75 -2,-0.8 -1,-0.1 -28,-0.5 -27,-0.1 0.422 79.7 44.5 -85.0 0.0 34.9 51.7 13.2 62 62 E N S S- 0 0 38 -29,-0.3 -1,-0.1 34,-0.1 36,-0.1 0.811 91.6-138.0-105.2 -49.9 37.4 48.9 12.5 63 63 E S S > S+ 0 0 19 -30,-0.1 4,-2.0 -29,-0.1 5,-0.2 -0.103 78.2 97.9 112.4 -22.6 40.0 49.1 15.4 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.896 80.2 50.2 -67.0 -45.5 43.1 48.6 13.3 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.856 110.8 50.6 -63.5 -36.9 44.1 52.3 12.9 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 142,-0.4 0.894 110.9 48.6 -65.7 -40.0 43.8 52.8 16.7 67 67 E H H X S+ 0 0 0 -4,-2.0 4,-1.6 2,-0.2 141,-0.3 0.951 113.3 46.8 -65.2 -49.1 46.0 49.8 17.4 68 68 E V H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 3,-0.4 0.929 111.0 53.4 -56.3 -44.6 48.6 50.9 14.9 69 69 E A H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.877 104.4 54.9 -60.5 -41.0 48.5 54.5 16.4 70 70 E G H X S+ 0 0 1 -4,-1.9 4,-2.1 138,-0.3 -1,-0.2 0.831 105.8 51.8 -64.5 -30.4 49.1 53.2 19.9 71 71 E T H < S+ 0 0 6 -4,-1.6 13,-2.6 -3,-0.4 14,-0.3 0.936 114.6 43.9 -70.9 -41.7 52.3 51.4 18.7 72 72 E V H < S- 0 0 0 -4,-2.1 13,-3.0 11,-0.2 -2,-0.2 0.934 139.7 -6.6 -60.1 -48.1 53.5 54.7 17.1 73 73 E A H < + 0 0 4 -4,-2.8 -30,-0.3 11,-0.2 -3,-0.2 0.151 66.5 161.6-153.0 25.1 52.6 57.0 20.0 74 74 E A < - 0 0 0 -4,-2.1 9,-2.4 -5,-0.2 -32,-0.2 -0.283 55.9 -94.1 -55.2 142.0 50.6 55.7 23.0 75 75 E L - 0 0 44 -34,-2.5 2,-0.9 7,-0.2 4,-0.2 -0.159 23.6-121.5 -70.5 150.0 51.2 58.3 25.7 76 76 E N S S+ 0 0 108 10,-0.3 2,-0.2 6,-0.1 -1,-0.1 -0.811 70.4 102.9 -88.1 107.6 53.8 58.1 28.4 77 77 E N S S- 0 0 57 -2,-0.9 -75,-0.3 2,-0.3 -36,-0.0 -0.695 88.0 -69.4-161.4-158.7 51.8 58.2 31.7 78 78 E S S S+ 0 0 89 -2,-0.2 2,-0.3 -77,-0.1 -2,-0.1 0.136 101.0 75.3-102.1 20.5 50.6 55.8 34.4 79 79 E I S S- 0 0 58 -4,-0.2 -2,-0.3 2,-0.2 -77,-0.2 -0.913 88.6 -24.4-131.3 157.6 48.1 53.9 32.2 80 80 E G S S- 0 0 18 -2,-0.3 -77,-2.5 -79,-0.3 2,-0.2 -0.122 99.5 -21.7 60.5-137.2 47.8 51.3 29.4 81 81 E V B -a 3 0A 5 -79,-0.2 2,-0.4 -77,-0.1 -77,-0.2 -0.640 57.4-121.8-104.9 165.7 50.8 50.8 27.1 82 82 E L - 0 0 13 -79,-1.1 -7,-0.2 -2,-0.2 -8,-0.1 -0.934 27.7-136.4-103.3 134.7 53.8 53.1 26.2 83 83 E G - 0 0 0 -9,-2.4 -11,-0.2 -2,-0.4 -10,-0.2 -0.342 20.4-113.9 -83.0 167.0 54.3 54.0 22.5 84 84 E V S S+ 0 0 0 -13,-2.6 -11,-0.2 1,-0.3 -12,-0.2 0.921 116.9 20.1 -63.2 -44.5 57.6 54.0 20.6 85 85 E A S > S+ 0 0 0 -13,-3.0 3,-2.0 -14,-0.3 -1,-0.3 -0.733 76.3 175.5-127.0 74.0 57.4 57.8 20.2 86 86 E P T 3 S+ 0 0 6 0, 0.0 -10,-0.3 0, 0.0 -63,-0.2 0.619 76.7 50.1 -69.3 -11.7 55.0 58.9 23.0 87 87 E S T 3 S+ 0 0 53 -65,-2.7 -62,-0.7 -12,-0.1 -64,-0.2 0.344 82.2 125.6-101.2 4.8 55.4 62.6 22.3 88 88 E A < - 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