==== 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 1TM1 . 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. . 345 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13087.0 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 . 42 12.2 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 . 1 0.3 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 7.2 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 . 1 0 1 3 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 0 124 0, 0.0 79,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 147.2 50.3 51.0 36.2 2 2 E Q - 0 0 47 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.602 360.0-149.5 -82.6 148.4 51.5 51.2 32.7 3 3 E S - 0 0 67 77,-2.5 79,-0.4 -2,-0.2 76,-0.0 -0.931 8.9-138.0-117.5 143.4 53.0 48.2 30.9 4 4 E V - 0 0 62 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.910 26.7-127.5-101.4 109.2 55.6 48.3 28.1 5 5 E P >> - 0 0 16 0, 0.0 4,-1.4 0, 0.0 3,-1.0 -0.235 22.3-116.0 -54.9 146.3 54.7 45.8 25.4 6 6 E Y H 3> S+ 0 0 72 1,-0.3 4,-2.7 2,-0.2 5,-0.1 0.833 111.9 60.4 -57.2 -33.6 57.5 43.5 24.6 7 7 E G H 3> S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.840 99.6 54.7 -66.8 -33.0 57.9 44.8 21.1 8 8 E V H <4>S+ 0 0 3 -3,-1.0 5,-1.9 1,-0.2 -1,-0.2 0.932 114.3 42.3 -65.5 -40.9 58.7 48.3 22.2 9 9 E S H ><5S+ 0 0 59 -4,-1.4 3,-1.6 1,-0.2 -2,-0.2 0.888 108.4 59.9 -68.3 -38.3 61.5 46.9 24.4 10 10 E Q H 3<5S+ 0 0 35 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.824 104.5 47.7 -65.2 -32.5 62.6 44.5 21.7 11 11 E I T 3<5S- 0 0 0 -4,-1.7 259,-2.7 -3,-0.1 260,-0.6 0.418 116.9-114.8 -87.7 2.9 63.4 47.4 19.2 12 12 E K T X>5 + 0 0 91 -3,-1.6 3,-0.8 -4,-0.2 4,-0.8 0.730 66.0 147.2 72.5 27.1 65.3 49.2 22.0 13 13 E A H >>< + 0 0 0 -5,-1.9 4,-2.1 1,-0.2 3,-0.9 0.881 64.2 64.9 -56.8 -38.6 62.9 52.1 22.2 14 14 E P H 3> S+ 0 0 44 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.816 93.3 62.6 -60.0 -27.3 63.5 52.5 26.0 15 15 E A H <> S+ 0 0 23 -3,-0.8 4,-1.1 2,-0.2 -2,-0.2 0.894 107.0 43.5 -62.3 -38.7 67.2 53.4 25.3 16 16 E L H S+ 0 0 0 -3,-0.9 5,-2.4 -4,-0.8 4,-0.7 0.915 111.7 53.7 -69.5 -43.4 65.9 56.5 23.4 17 17 E H H ><5S+ 0 0 36 -4,-2.1 3,-1.3 1,-0.2 -2,-0.2 0.916 107.3 51.1 -57.6 -41.1 63.3 57.3 26.1 18 18 E S H 3<5S+ 0 0 108 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.771 105.3 55.8 -70.8 -27.4 66.1 57.2 28.8 19 19 E Q H 3<5S- 0 0 74 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.598 127.2-103.3 -71.4 -13.2 68.2 59.7 26.6 20 20 E G T <<5S+ 0 0 54 -3,-1.3 2,-0.5 -4,-0.7 -3,-0.2 0.530 81.7 125.7 103.8 11.9 65.1 62.0 26.7 21 21 E Y < + 0 0 87 -5,-2.4 -1,-0.3 -6,-0.1 -2,-0.2 -0.908 14.8 151.5-116.0 126.8 63.8 61.4 23.3 22 22 E T S S- 0 0 23 -2,-0.5 65,-2.8 63,-0.1 66,-0.5 0.122 74.3 -84.1-140.4 13.8 60.1 60.3 22.7 23 23 E G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.623 63.1 179.7 88.9 14.9 59.2 61.7 19.3 24 24 E S T 3 + 0 0 55 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.224 67.3 3.7 -55.6 134.2 58.2 65.2 20.5 25 25 E N T 3 S+ 0 0 141 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.536 95.6 128.6 69.8 10.1 57.1 67.6 17.7 26 26 E V < - 0 0 8 -3,-2.0 63,-2.9 61,-0.2 2,-0.6 -0.855 54.2-140.3 -97.3 132.1 57.3 64.9 15.1 27 27 E K E -a 89 0A 71 -2,-0.5 94,-2.0 91,-0.2 93,-2.0 -0.789 21.0-175.7 -98.3 119.6 54.1 64.6 13.1 28 28 E V E -ab 90 121A 0 61,-3.0 63,-2.8 -2,-0.6 2,-0.6 -0.966 12.5-153.4-120.0 120.9 53.1 61.0 12.2 29 29 E A E -ab 91 122A 0 92,-2.8 94,-2.7 -2,-0.5 2,-0.9 -0.853 2.7-156.2 -90.9 122.4 50.1 60.2 10.0 30 30 E V E -ab 92 123A 0 61,-2.8 63,-2.3 -2,-0.6 2,-0.9 -0.867 11.0-161.0 -93.8 105.6 48.5 56.9 10.7 31 31 E I E +ab 93 124A 0 92,-2.5 94,-0.5 -2,-0.9 2,-0.2 -0.826 51.8 90.1 -95.0 106.5 46.8 56.3 7.3 32 32 E D E S-a 94 0A 0 61,-2.0 63,-3.0 -2,-0.9 64,-1.6 -0.695 92.1 -35.9-169.1-151.7 44.3 53.7 8.4 33 33 E S S S- 0 0 1 1,-0.3 28,-0.4 61,-0.2 29,-0.3 0.184 94.3 -87.0 -89.1 16.3 40.8 53.2 9.7 34 34 E G - 0 0 0 -4,-0.3 2,-0.3 59,-0.3 -1,-0.3 -0.459 42.4-101.2 105.3 175.9 40.7 56.2 11.9 35 35 E I - 0 0 0 22,-2.1 2,-1.3 -2,-0.2 57,-0.1 -0.971 22.7-122.4-140.8 130.6 41.9 56.6 15.5 36 36 E D > - 0 0 17 -2,-0.3 3,-1.8 1,-0.2 23,-0.2 -0.536 27.7-172.9 -72.4 97.1 39.6 56.6 18.5 37 37 E S T 3 S+ 0 0 53 -2,-1.3 7,-0.3 21,-1.1 -1,-0.2 0.658 76.2 70.0 -70.1 -14.9 40.6 60.0 20.0 38 38 E S T 3 + 0 0 88 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.527 69.8 113.7 -75.9 -10.3 38.6 59.4 23.1 39 39 E H X - 0 0 3 -3,-1.8 3,-1.8 1,-0.2 169,-0.0 -0.515 66.8-141.5 -65.8 129.7 41.0 56.7 24.3 40 40 E P T 3 S+ 0 0 62 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.671 99.6 56.0 -69.9 -12.8 42.7 58.0 27.5 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.6 36,-0.0 2,-0.4 0.185 102.8 64.7-101.5 17.1 46.1 56.5 26.4 42 42 E L < - 0 0 8 -3,-1.8 2,-0.5 32,-0.2 32,-0.1 -0.986 58.2-162.5-132.3 146.9 46.1 58.3 23.0 43 43 E K - 0 0 158 -2,-0.4 47,-0.6 30,-0.3 2,-0.5 -0.954 12.4-160.4-125.1 114.0 46.4 62.0 22.1 44 44 E V E -c 90 0A 27 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.838 6.6-169.2 -98.9 126.8 45.3 62.7 18.6 45 45 E A E - 0 0 56 45,-2.8 2,-0.3 -2,-0.5 46,-0.2 0.636 59.7 -49.5 -88.3 -21.5 46.6 66.1 17.3 46 46 E G E +c 91 0A 17 44,-1.0 46,-2.5 11,-0.0 2,-0.3 -0.980 58.8 159.5 171.5-171.4 44.6 66.3 14.1 47 47 E G E -c 92 0A 23 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.941 22.8-127.2 152.3-175.0 43.5 64.4 11.0 48 48 E A E -c 93 0A 19 44,-1.9 46,-1.9 -2,-0.3 2,-0.5 -0.961 17.6-123.3-163.1 151.4 41.0 64.1 8.1 49 49 E S E +c 94 0A 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.926 17.6 179.4-108.6 135.7 38.8 61.5 6.6 50 50 E M + 0 0 38 44,-3.4 45,-0.2 -2,-0.5 -1,-0.1 0.205 56.4 106.5-104.9 4.8 38.9 60.5 2.9 51 51 E V > - 0 0 4 3,-0.5 3,-1.4 43,-0.4 45,-0.1 -0.821 64.2-149.4 -89.7 111.7 36.1 57.8 3.4 52 52 E P T 3 S+ 0 0 90 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.857 93.9 38.0 -52.9 -43.1 33.0 59.3 1.7 53 53 E S T 3 S+ 0 0 105 1,-0.2 2,-0.4 -3,-0.1 -2,-0.0 0.505 116.4 52.1 -91.0 -1.3 30.5 57.6 4.1 54 54 E E < + 0 0 34 -3,-1.4 -3,-0.5 1,-0.1 -1,-0.2 -0.761 62.0 169.7-132.8 87.4 32.6 57.9 7.3 55 55 E T + 0 0 117 -2,-0.4 -6,-0.4 -3,-0.2 -1,-0.1 0.498 52.1 84.8 -84.8 -6.2 33.5 61.6 7.6 56 56 E N > - 0 0 69 1,-0.1 3,-1.3 -8,-0.1 -1,-0.1 -0.864 52.0-172.2-100.8 108.2 34.9 61.5 11.2 57 57 E P T 3 S+ 0 0 10 0, 0.0 -22,-2.1 0, 0.0 -1,-0.1 0.650 84.2 64.6 -70.4 -13.4 38.6 60.4 11.3 58 58 E F T 3 S+ 0 0 67 -24,-0.2 -21,-1.1 -22,-0.1 2,-0.5 0.255 88.2 77.0 -95.0 8.8 38.4 60.4 15.1 59 59 E Q < - 0 0 96 -3,-1.3 2,-0.7 -23,-0.2 -23,-0.1 -0.992 64.7-165.6-117.3 120.6 35.9 57.5 15.1 60 60 E D + 0 0 10 -2,-0.5 -26,-0.1 -26,-0.2 -24,-0.1 -0.888 12.6 174.4-113.3 100.8 37.4 54.2 14.4 61 61 E N S S+ 0 0 77 -2,-0.7 -1,-0.1 -28,-0.4 -27,-0.1 0.353 79.8 45.9 -87.0 2.4 34.7 51.6 13.6 62 62 E N S S- 0 0 33 -29,-0.3 -1,-0.1 34,-0.1 36,-0.1 0.783 91.7-138.0-104.7 -48.7 37.1 48.9 12.8 63 63 E S S > S+ 0 0 13 -30,-0.2 4,-2.0 -29,-0.1 5,-0.2 -0.096 78.2 97.6 111.0 -25.4 39.7 49.0 15.6 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.897 80.3 48.9 -63.6 -49.5 42.7 48.5 13.5 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.838 111.3 51.8 -61.6 -36.3 43.8 52.2 13.2 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 142,-0.4 0.902 110.7 47.3 -66.2 -40.6 43.5 52.6 16.9 67 67 E H H X S+ 0 0 0 -4,-2.0 4,-1.6 2,-0.2 141,-0.3 0.951 113.9 47.4 -65.7 -49.4 45.7 49.6 17.6 68 68 E V H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 3,-0.2 0.917 110.4 53.0 -56.2 -46.0 48.3 50.7 15.1 69 69 E A H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 -1,-0.2 0.880 104.8 55.5 -59.7 -40.2 48.3 54.3 16.6 70 70 E G H X S+ 0 0 1 -4,-1.9 4,-2.1 138,-0.3 -1,-0.2 0.842 105.1 51.9 -65.2 -31.6 48.9 52.9 20.1 71 71 E T H < S+ 0 0 5 -4,-1.6 13,-2.8 -3,-0.2 14,-0.3 0.938 115.0 43.1 -70.1 -38.3 52.1 51.1 18.9 72 72 E V H < S- 0 0 0 -4,-1.9 13,-3.2 11,-0.2 -2,-0.2 0.943 140.0 -5.7 -63.0 -49.9 53.3 54.4 17.4 73 73 E A H < + 0 0 3 -4,-3.0 -30,-0.3 11,-0.2 -3,-0.2 0.153 66.4 160.9-149.7 26.5 52.4 56.7 20.2 74 74 E A < - 0 0 0 -4,-2.1 9,-2.6 -5,-0.2 -32,-0.2 -0.277 56.2 -95.0 -56.5 142.6 50.4 55.4 23.2 75 75 E L - 0 0 46 -34,-2.6 2,-0.8 7,-0.2 4,-0.2 -0.173 23.4-120.2 -72.6 150.6 51.0 58.0 25.9 76 76 E N S S+ 0 0 111 10,-0.3 2,-0.2 6,-0.1 -1,-0.1 -0.794 70.5 102.6 -86.0 106.7 53.7 57.8 28.7 77 77 E N S S- 0 0 55 -2,-0.8 -75,-0.3 2,-0.3 -36,-0.0 -0.718 88.0 -69.5-161.8-159.8 51.6 57.8 31.9 78 78 E S S S+ 0 0 90 -2,-0.2 2,-0.3 -77,-0.1 -2,-0.1 0.153 101.9 71.1-102.9 21.3 50.4 55.4 34.6 79 79 E I S S- 0 0 59 2,-0.2 -2,-0.3 -4,-0.2 -77,-0.2 -0.910 89.8 -19.2-132.1 160.3 48.0 53.5 32.4 80 80 E G S S- 0 0 16 -2,-0.3 -77,-2.5 -79,-0.3 2,-0.2 -0.185 97.3 -27.9 61.9-132.1 47.7 51.1 29.5 81 81 E V - 0 0 5 -79,-0.2 2,-0.4 -40,-0.1 -4,-0.2 -0.489 55.6-117.2-113.8-176.1 50.6 50.6 27.2 82 82 E L - 0 0 13 -79,-0.4 -7,-0.2 -2,-0.2 -8,-0.1 -0.999 25.4-135.5-128.1 131.1 53.6 52.8 26.1 83 83 E G - 0 0 0 -9,-2.6 -11,-0.2 -2,-0.4 -10,-0.2 -0.343 21.8-115.8 -77.7 163.0 54.1 53.8 22.5 84 84 E V S S+ 0 0 0 -13,-2.8 -11,-0.2 1,-0.3 -12,-0.2 0.910 117.9 21.4 -60.5 -42.9 57.4 53.7 20.7 85 85 E A S > S+ 0 0 0 -13,-3.2 3,-2.1 -14,-0.3 -1,-0.3 -0.747 77.4 175.9-126.9 75.7 57.2 57.5 20.3 86 86 E P T 3 S+ 0 0 5 0, 0.0 -10,-0.3 0, 0.0 -63,-0.2 0.605 77.2 49.7 -69.3 -13.2 54.9 58.5 23.1 87 87 E S T 3 S+ 0 0 53 -65,-2.8 -62,-0.7 -12,-0.1 -64,-0.2 0.320 82.3 127.7-100.8 6.6 55.2 62.2 22.5 88 88 E A < - 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