==== 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/HYDROLASE INHIBIITOR 10-JUN-04 1TM5 . 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. . 344 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13069.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 245 71.2 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 . 28 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 21.5 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 0.000 360.0 360.0 360.0 149.9 50.3 51.1 36.2 2 2 E Q - 0 0 48 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.587 360.0-150.3 -82.7 146.2 51.6 51.3 32.6 3 3 E S B -a 81 0A 67 77,-2.6 79,-0.7 -2,-0.2 76,-0.0 -0.905 8.8-138.8-114.9 145.2 53.0 48.3 30.8 4 4 E V - 0 0 64 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.916 26.2-128.7-102.9 111.6 55.6 48.3 28.1 5 5 E P >> - 0 0 17 0, 0.0 4,-1.4 0, 0.0 3,-1.1 -0.216 22.4-115.0 -58.1 147.3 54.7 45.8 25.4 6 6 E Y H 3> S+ 0 0 72 1,-0.3 4,-2.6 2,-0.2 5,-0.1 0.840 112.2 60.2 -56.6 -35.0 57.6 43.5 24.6 7 7 E G H 3> S+ 0 0 1 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.841 99.6 55.5 -68.0 -29.9 58.0 44.8 21.1 8 8 E V H <4>S+ 0 0 3 -3,-1.1 5,-1.8 1,-0.2 -1,-0.2 0.925 114.2 41.2 -65.1 -41.5 58.7 48.4 22.3 9 9 E S H ><5S+ 0 0 61 -4,-1.4 3,-1.6 1,-0.2 -2,-0.2 0.880 108.9 61.1 -68.4 -37.3 61.6 46.9 24.4 10 10 E Q H 3<5S+ 0 0 34 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.840 104.5 46.8 -64.4 -34.2 62.7 44.6 21.6 11 11 E I T 3<5S- 0 0 0 -4,-1.6 259,-2.6 -5,-0.1 260,-0.5 0.446 116.5-115.5 -88.2 2.5 63.5 47.4 19.2 12 12 E K T X>5 + 0 0 88 -3,-1.6 3,-1.1 -4,-0.2 4,-0.8 0.677 66.1 145.9 74.0 26.2 65.3 49.3 22.0 13 13 E A H >>< + 0 0 0 -5,-1.8 4,-2.1 1,-0.2 3,-0.8 0.867 63.6 66.2 -60.7 -34.8 63.0 52.2 22.2 14 14 E P H 3> S+ 0 0 43 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.811 93.2 62.2 -59.8 -26.2 63.5 52.6 26.0 15 15 E A H <> S+ 0 0 24 -3,-1.1 4,-1.2 2,-0.2 -2,-0.2 0.892 106.6 43.8 -65.2 -37.0 67.1 53.5 25.3 16 16 E L H S+ 0 0 0 -4,-0.8 5,-2.6 -3,-0.8 4,-0.6 0.912 111.5 53.2 -70.0 -43.0 65.9 56.6 23.4 17 17 E H H ><5S+ 0 0 37 -4,-2.1 3,-1.3 1,-0.2 -2,-0.2 0.904 107.6 51.6 -58.2 -41.6 63.3 57.4 26.1 18 18 E S H 3<5S+ 0 0 109 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.772 104.8 56.3 -67.9 -25.9 66.1 57.3 28.7 19 19 E Q H 3<5S- 0 0 76 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.571 127.5-103.4 -72.9 -15.1 68.2 59.7 26.6 20 20 E G T <<5S+ 0 0 55 -3,-1.3 2,-0.5 -4,-0.6 -3,-0.2 0.529 81.9 126.6 104.4 12.2 65.1 62.1 26.8 21 21 E Y < + 0 0 87 -5,-2.6 -1,-0.3 -6,-0.1 -2,-0.2 -0.894 14.3 149.7-115.4 126.7 63.8 61.4 23.3 22 22 E T S S- 0 0 24 -2,-0.5 65,-2.6 63,-0.1 66,-0.5 0.184 73.9 -84.1-140.5 14.2 60.2 60.4 22.7 23 23 E G > + 0 0 0 210,-0.3 3,-2.1 209,-0.2 66,-0.4 0.599 62.9 177.2 89.7 12.7 59.2 61.8 19.3 24 24 E S T 3 + 0 0 54 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.218 67.5 6.5 -57.6 136.8 58.2 65.3 20.5 25 25 E N T 3 S+ 0 0 141 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.473 95.5 127.8 69.2 9.5 57.2 67.7 17.7 26 26 E V < - 0 0 7 -3,-2.1 63,-2.8 61,-0.2 2,-0.6 -0.838 54.1-140.5 -99.1 130.2 57.3 64.9 15.1 27 27 E K E -b 89 0B 69 -2,-0.5 93,-2.0 91,-0.2 94,-2.0 -0.778 21.2-176.4 -93.7 118.5 54.1 64.6 13.0 28 28 E V E -bc 90 121B 0 61,-2.9 63,-3.0 -2,-0.6 2,-0.6 -0.970 12.2-154.4-118.5 119.9 53.1 61.0 12.2 29 29 E A E -bc 91 122B 0 92,-2.9 94,-2.7 -2,-0.5 2,-0.8 -0.861 3.3-155.4 -92.2 124.1 50.1 60.3 10.0 30 30 E V E -bc 92 123B 0 61,-2.8 63,-2.3 -2,-0.6 2,-0.9 -0.885 10.9-161.1 -95.7 103.9 48.5 56.9 10.7 31 31 E I E +b 93 0B 0 92,-2.4 94,-0.5 -2,-0.8 2,-0.2 -0.816 51.9 89.5 -93.2 103.3 46.8 56.3 7.3 32 32 E D E S-b 94 0B 0 61,-2.1 63,-2.8 -2,-0.9 64,-1.6 -0.670 92.6 -37.0-167.9-148.4 44.3 53.7 8.3 33 33 E S S S- 0 0 1 1,-0.4 28,-0.5 61,-0.2 29,-0.3 0.207 94.8 -87.6 -91.6 15.3 40.8 53.1 9.6 34 34 E G - 0 0 0 59,-0.3 -1,-0.4 -4,-0.2 2,-0.4 -0.468 40.8 -98.9 104.8 175.7 40.7 56.1 11.9 35 35 E I - 0 0 0 22,-2.0 2,-1.3 -2,-0.2 57,-0.1 -0.972 23.7-123.4-140.6 128.4 41.9 56.6 15.5 36 36 E D > - 0 0 18 -2,-0.4 3,-1.8 1,-0.2 23,-0.2 -0.521 27.0-171.7 -70.9 97.3 39.6 56.6 18.5 37 37 E S T 3 S+ 0 0 55 -2,-1.3 7,-0.3 21,-1.1 -1,-0.2 0.677 76.7 68.5 -69.8 -16.3 40.5 60.0 19.9 38 38 E S T 3 S+ 0 0 88 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.530 70.4 114.7 -78.3 -5.2 38.5 59.4 23.1 39 39 E H X - 0 0 2 -3,-1.8 3,-1.8 1,-0.2 169,-0.0 -0.498 65.2-143.3 -68.0 128.5 41.0 56.7 24.2 40 40 E P T 3 S+ 0 0 62 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.650 98.8 57.0 -69.3 -13.1 42.8 58.0 27.4 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.4 0.207 103.2 64.8-100.5 15.3 46.1 56.4 26.4 42 42 E L < - 0 0 9 -3,-1.8 2,-0.5 32,-0.2 32,-0.1 -0.989 58.3-162.0-131.4 144.9 46.1 58.4 23.0 43 43 E K - 0 0 158 -2,-0.4 47,-0.7 30,-0.3 2,-0.6 -0.972 12.9-161.2-123.4 112.3 46.4 62.0 22.1 44 44 E V E -d 90 0B 28 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.849 6.1-169.6 -95.9 123.9 45.3 62.7 18.6 45 45 E A E - 0 0 55 45,-2.9 2,-0.3 -2,-0.6 46,-0.2 0.651 58.9 -52.1 -86.5 -21.9 46.6 66.1 17.3 46 46 E G E +d 91 0B 17 44,-1.0 46,-2.6 11,-0.0 2,-0.3 -0.977 58.7 158.8 171.2-170.0 44.5 66.2 14.0 47 47 E G E -d 92 0B 23 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.926 23.5-124.6 150.8-172.8 43.5 64.4 10.9 48 48 E A E -d 93 0B 19 44,-1.9 46,-1.9 -2,-0.3 2,-0.5 -0.966 17.3-123.1-163.5 152.8 41.0 64.1 8.1 49 49 E S E +d 94 0B 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.926 17.1 179.8-111.2 133.1 38.8 61.4 6.6 50 50 E M + 0 0 38 44,-3.4 45,-0.2 -2,-0.5 -1,-0.1 0.197 55.9 107.4-102.6 5.8 38.9 60.4 2.9 51 51 E V > - 0 0 4 3,-0.5 3,-1.3 43,-0.4 45,-0.1 -0.827 63.5-149.5 -90.9 113.4 36.2 57.7 3.3 52 52 E P T 3 S+ 0 0 92 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.854 94.4 37.9 -54.6 -40.9 33.0 59.1 1.7 53 53 E S T 3 S+ 0 0 107 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.483 116.5 52.0 -92.0 -0.6 30.6 57.4 4.0 54 54 E E < + 0 0 31 -3,-1.3 -3,-0.5 1,-0.1 -1,-0.2 -0.750 62.1 170.0-133.6 86.8 32.6 57.8 7.3 55 55 E T + 0 0 118 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.478 52.9 83.1 -83.9 -6.8 33.5 61.5 7.6 56 56 E N > - 0 0 70 1,-0.1 3,-1.3 -8,-0.1 -1,-0.1 -0.878 53.3-170.9-103.1 108.6 34.9 61.5 11.1 57 57 E P T 3 S+ 0 0 10 0, 0.0 -22,-2.0 0, 0.0 -1,-0.1 0.633 84.3 64.7 -71.2 -11.8 38.6 60.4 11.3 58 58 E F T 3 S+ 0 0 66 -24,-0.2 -21,-1.1 -22,-0.1 2,-0.5 0.220 87.8 77.0 -97.0 8.2 38.4 60.3 15.1 59 59 E Q < - 0 0 101 -3,-1.3 2,-0.8 -23,-0.2 -23,-0.1 -0.992 65.8-164.3-115.6 119.8 35.8 57.4 15.1 60 60 E D + 0 0 11 -2,-0.5 -26,-0.1 -26,-0.1 -24,-0.1 -0.887 12.1 176.3-109.3 103.2 37.4 54.1 14.4 61 61 E N S S+ 0 0 74 -2,-0.8 -1,-0.1 -28,-0.5 -27,-0.1 0.378 80.6 44.2 -85.4 1.3 34.7 51.7 13.5 62 62 E N S S- 0 0 40 -29,-0.3 -1,-0.1 34,-0.1 -28,-0.1 0.798 91.8-136.9-106.7 -50.9 37.1 48.9 12.7 63 63 E S S > S+ 0 0 20 -30,-0.2 4,-1.9 -29,-0.1 5,-0.2 -0.101 78.3 98.2 115.6 -22.8 39.7 49.0 15.6 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.915 80.1 48.3 -67.0 -47.5 42.8 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 0.822 110.8 52.4 -64.0 -32.9 43.9 52.1 13.2 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 142,-0.4 0.897 110.6 47.9 -67.9 -40.7 43.6 52.7 16.9 67 67 E H H X S+ 0 0 0 -4,-1.9 4,-1.5 2,-0.2 141,-0.3 0.949 113.6 46.8 -63.9 -50.4 45.8 49.6 17.6 68 68 E V H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 3,-0.4 0.919 110.2 54.2 -56.7 -45.1 48.4 50.8 15.1 69 69 E A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.858 104.5 54.4 -59.0 -40.9 48.3 54.3 16.6 70 70 E G H X S+ 0 0 1 -4,-1.8 4,-2.1 138,-0.3 -1,-0.2 0.818 105.7 51.8 -65.4 -31.1 49.0 52.9 20.1 71 71 E T H < S+ 0 0 4 -4,-1.5 13,-2.7 -3,-0.4 14,-0.2 0.923 115.5 43.2 -70.3 -39.1 52.1 51.1 18.9 72 72 E V H < S- 0 0 0 -4,-2.1 13,-2.9 11,-0.2 -2,-0.2 0.918 140.2 -6.6 -63.2 -49.4 53.3 54.4 17.3 73 73 E A H < + 0 0 4 -4,-2.7 -30,-0.3 11,-0.2 -3,-0.2 0.161 66.0 161.2-149.8 23.0 52.4 56.7 20.2 74 74 E A < - 0 0 0 -4,-2.1 9,-2.5 -5,-0.1 -32,-0.2 -0.290 55.8 -95.3 -52.8 140.3 50.5 55.4 23.1 75 75 E L - 0 0 46 -34,-2.5 2,-0.9 7,-0.2 4,-0.2 -0.168 23.6-120.5 -69.1 149.5 51.0 58.0 25.9 76 76 E N S S+ 0 0 110 10,-0.3 2,-0.2 6,-0.1 -1,-0.1 -0.768 70.4 103.5 -87.8 105.7 53.7 57.8 28.6 77 77 E N S S- 0 0 56 -2,-0.9 -75,-0.3 2,-0.3 -36,-0.0 -0.725 87.6 -69.9-159.3-157.4 51.7 57.9 31.8 78 78 E S S S+ 0 0 89 -2,-0.2 2,-0.3 -77,-0.1 -2,-0.1 0.152 101.5 71.6-104.4 21.7 50.5 55.5 34.5 79 79 E I S S- 0 0 60 -4,-0.2 -2,-0.3 2,-0.2 -77,-0.2 -0.918 89.8 -20.2-132.5 158.3 48.0 53.6 32.3 80 80 E G S S- 0 0 16 -2,-0.3 -77,-2.6 -79,-0.3 2,-0.2 -0.158 98.7 -24.2 63.5-136.1 47.7 51.1 29.5 81 81 E V B -a 3 0A 5 -79,-0.2 2,-0.4 -40,-0.1 -77,-0.2 -0.569 56.0-120.4-110.0 174.2 50.6 50.6 27.2 82 82 E L - 0 0 12 -79,-0.7 -7,-0.2 -2,-0.2 -8,-0.1 -0.970 27.5-136.3-113.2 132.8 53.6 52.8 26.3 83 83 E G - 0 0 0 -9,-2.5 -11,-0.2 -2,-0.4 -10,-0.2 -0.380 21.1-113.8 -80.0 165.3 54.1 53.7 22.6 84 84 E V S S+ 0 0 0 -13,-2.7 -11,-0.2 1,-0.3 -12,-0.2 0.893 117.5 20.0 -59.0 -44.6 57.4 53.7 20.7 85 85 E A S > S+ 0 0 0 -13,-2.9 3,-2.1 -14,-0.2 -1,-0.3 -0.728 76.9 176.6-129.0 75.0 57.2 57.5 20.3 86 86 E P T 3 S+ 0 0 6 0, 0.0 -10,-0.3 0, 0.0 -63,-0.2 0.603 77.1 49.5 -68.1 -15.0 54.8 58.5 23.1 87 87 E S T 3 S+ 0 0 53 -65,-2.6 -62,-0.7 -12,-0.1 -64,-0.2 0.323 81.5 126.7 -98.6 5.5 55.2 62.3 22.5 88 88 E A < - 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