==== 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 18-NOV-04 1Y1K . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR E.S.RADISKY,C.J.LU,G.KWAN,D.E.KOSHLAND JR. . 345 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13233.0 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 . 44 12.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 8.1 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 . 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 . 74 21.4 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 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 . 8 2 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 1 0 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 0.000 360.0 360.0 360.0 147.6 50.5 51.3 36.5 2 2 E Q - 0 0 48 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.588 360.0-151.1 -83.7 149.3 51.8 51.5 32.9 3 3 E S B -a 81 0A 68 77,-2.6 79,-1.1 -2,-0.2 76,-0.0 -0.927 9.8-137.2-119.3 145.1 53.2 48.4 31.1 4 4 E V - 0 0 66 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.900 26.2-128.8-102.0 109.3 55.8 48.4 28.4 5 5 E P >> - 0 0 17 0, 0.0 4,-1.3 0, 0.0 3,-1.0 -0.244 22.4-115.0 -55.7 149.3 54.8 46.0 25.6 6 6 E Y H 3> S+ 0 0 73 1,-0.3 4,-2.5 2,-0.2 5,-0.1 0.815 112.2 59.4 -57.3 -33.0 57.6 43.6 24.7 7 7 E G H 3> S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.841 99.8 55.9 -69.6 -31.6 58.0 45.0 21.2 8 8 E V H <4>S+ 0 0 3 -3,-1.0 5,-1.8 1,-0.2 -1,-0.2 0.923 114.0 41.2 -64.8 -42.5 58.8 48.5 22.5 9 9 E S H ><5S+ 0 0 60 -4,-1.3 3,-1.4 1,-0.2 -2,-0.2 0.872 108.6 61.1 -68.6 -37.8 61.6 47.1 24.5 10 10 E Q H 3<5S+ 0 0 34 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.845 104.6 46.6 -64.0 -35.8 62.7 44.7 21.8 11 11 E I T 3<5S- 0 0 0 -4,-1.7 259,-2.5 -5,-0.1 260,-0.6 0.432 116.9-115.7 -85.4 1.1 63.5 47.6 19.3 12 12 E K T X>5 + 0 0 88 -3,-1.4 3,-0.9 -4,-0.2 4,-0.8 0.705 65.4 146.7 72.7 28.8 65.4 49.4 22.2 13 13 E A H >>< + 0 0 0 -5,-1.8 4,-2.1 1,-0.2 3,-0.8 0.853 63.2 67.0 -60.3 -36.4 63.1 52.4 22.4 14 14 E P H 3> S+ 0 0 43 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.822 93.1 61.5 -60.2 -25.6 63.7 52.7 26.2 15 15 E A H <> S+ 0 0 24 -3,-0.9 4,-1.1 1,-0.2 -2,-0.2 0.885 106.5 44.4 -65.1 -38.8 67.3 53.6 25.5 16 16 E L H S+ 0 0 0 -4,-0.8 5,-2.5 -3,-0.8 4,-0.6 0.923 111.4 53.2 -66.6 -44.1 66.1 56.7 23.6 17 17 E H H ><5S+ 0 0 36 -4,-2.1 3,-1.4 1,-0.2 -2,-0.2 0.907 107.1 52.2 -56.3 -41.9 63.5 57.5 26.3 18 18 E S H 3<5S+ 0 0 111 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.763 104.5 55.8 -67.6 -27.9 66.3 57.4 29.0 19 19 E Q H 3<5S- 0 0 76 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.553 127.1-103.3 -73.9 -12.4 68.4 59.9 26.8 20 20 E G T <<5S+ 0 0 56 -3,-1.4 2,-0.5 -4,-0.6 -3,-0.2 0.562 81.7 127.3 102.9 11.3 65.3 62.2 27.0 21 21 E Y < + 0 0 86 -5,-2.5 -1,-0.3 -6,-0.1 -2,-0.2 -0.912 14.0 149.6-113.5 126.1 64.0 61.6 23.5 22 22 E T S S- 0 0 24 -2,-0.5 65,-2.7 63,-0.1 66,-0.5 0.155 74.1 -83.7-139.4 13.3 60.3 60.6 23.0 23 23 E G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.584 63.3 177.2 88.1 15.2 59.3 62.0 19.6 24 24 E S T 3 + 0 0 56 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.208 67.8 5.2 -56.4 135.1 58.4 65.5 20.8 25 25 E N T 3 S+ 0 0 141 62,-0.6 2,-0.5 1,-0.2 -1,-0.3 0.473 95.8 127.5 69.6 9.4 57.4 67.9 18.0 26 26 E V < - 0 0 8 -3,-2.0 63,-2.8 61,-0.2 2,-0.6 -0.834 54.4-139.9 -98.1 131.2 57.5 65.2 15.3 27 27 E K E -b 89 0B 71 -2,-0.5 94,-2.0 91,-0.2 93,-1.9 -0.794 21.0-175.7 -95.9 117.9 54.3 64.9 13.3 28 28 E V E -bc 90 121B 0 61,-3.1 63,-2.9 -2,-0.6 2,-0.6 -0.974 11.9-154.6-117.3 120.5 53.2 61.3 12.5 29 29 E A E -bc 91 122B 0 92,-2.7 94,-2.8 -2,-0.5 2,-0.8 -0.854 2.9-156.6 -91.6 123.8 50.2 60.6 10.3 30 30 E V E -bc 92 123B 1 61,-2.8 63,-2.2 -2,-0.6 2,-0.9 -0.899 10.3-160.9 -96.7 104.3 48.5 57.2 10.9 31 31 E I E +bc 93 124B 0 92,-2.3 94,-0.5 -2,-0.8 2,-0.2 -0.821 52.0 89.9 -92.5 103.9 46.8 56.6 7.5 32 32 E D E S-b 94 0B 0 61,-2.1 63,-2.9 -2,-0.9 64,-1.7 -0.665 92.3 -36.6-168.0-149.2 44.3 54.1 8.6 33 33 E S S S- 0 0 1 1,-0.4 28,-0.5 61,-0.2 29,-0.3 0.257 94.4 -87.8 -91.6 13.8 40.7 53.5 9.9 34 34 E G - 0 0 0 59,-0.3 -1,-0.4 -4,-0.2 2,-0.3 -0.496 40.9-100.4 107.3 175.6 40.7 56.6 12.2 35 35 E I - 0 0 0 22,-2.0 2,-1.1 -2,-0.2 57,-0.1 -0.971 25.0-121.0-138.5 129.7 41.9 57.0 15.8 36 36 E D > - 0 0 17 -2,-0.3 3,-1.7 1,-0.2 23,-0.2 -0.541 27.0-169.9 -71.0 101.5 39.7 57.0 18.9 37 37 E S T 3 S+ 0 0 58 21,-1.4 7,-0.3 -2,-1.1 -1,-0.2 0.665 77.8 67.5 -71.0 -15.7 40.6 60.4 20.3 38 38 E S T 3 S+ 0 0 89 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.493 70.6 114.3 -79.6 -7.2 38.6 59.7 23.5 39 39 E H X - 0 0 3 -3,-1.7 3,-1.8 1,-0.2 169,-0.0 -0.521 64.7-143.1 -69.3 127.8 41.1 57.0 24.6 40 40 E P T 3 S+ 0 0 63 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.652 97.9 57.9 -68.6 -12.4 42.9 58.3 27.8 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.3 0.197 103.3 63.1-101.2 16.5 46.2 56.7 26.7 42 42 E L < - 0 0 10 -3,-1.8 2,-0.5 32,-0.2 32,-0.1 -0.981 59.2-159.3-134.5 149.0 46.3 58.6 23.4 43 43 E K - 0 0 157 -2,-0.3 47,-0.7 30,-0.3 2,-0.6 -0.945 12.4-160.4-124.7 110.1 46.6 62.3 22.4 44 44 E V E -d 90 0B 29 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.801 6.1-170.6 -92.5 125.8 45.4 63.0 18.9 45 45 E A E - 0 0 55 45,-2.9 2,-0.3 -2,-0.6 46,-0.2 0.674 59.3 -52.7 -88.7 -21.4 46.8 66.4 17.6 46 46 E G E +d 91 0B 16 44,-1.0 46,-2.6 11,-0.0 2,-0.3 -0.978 58.6 160.0 169.7-171.6 44.6 66.6 14.4 47 47 E G E -d 92 0B 24 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.934 23.2-124.5 152.9-173.1 43.6 64.8 11.3 48 48 E A E -d 93 0B 20 44,-1.9 46,-2.1 -2,-0.3 2,-0.5 -0.967 18.3-121.8-162.9 151.2 41.1 64.5 8.4 49 49 E S E -d 94 0B 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.925 17.4-179.9-107.1 134.2 38.8 61.8 6.9 50 50 E M + 0 0 36 44,-3.4 45,-0.2 -2,-0.5 -1,-0.1 0.203 57.7 105.0-103.7 6.1 39.0 60.8 3.2 51 51 E V > - 0 0 4 3,-0.5 3,-1.5 43,-0.4 45,-0.1 -0.829 64.5-150.3 -94.2 110.7 36.1 58.2 3.7 52 52 E P T 3 S+ 0 0 92 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.861 93.6 38.2 -54.1 -39.5 33.0 59.8 2.0 53 53 E S T 3 S+ 0 0 109 1,-0.2 2,-0.4 -3,-0.1 -2,-0.0 0.504 115.7 53.4 -93.2 0.4 30.5 58.1 4.3 54 54 E E < + 0 0 31 -3,-1.5 -3,-0.5 1,-0.1 -1,-0.2 -0.762 62.3 170.8-131.8 88.8 32.5 58.4 7.6 55 55 E T + 0 0 116 -2,-0.4 -6,-0.4 -3,-0.2 -1,-0.1 0.498 52.0 83.3 -85.3 -3.8 33.5 62.0 8.0 56 56 E N > - 0 0 68 1,-0.1 3,-1.2 -8,-0.1 -1,-0.1 -0.876 51.0-172.7-104.4 109.9 34.9 61.9 11.5 57 57 E P T 3 S+ 0 0 10 0, 0.0 -22,-2.0 0, 0.0 -1,-0.1 0.640 83.7 66.1 -73.1 -9.4 38.6 60.8 11.6 58 58 E F T 3 S+ 0 0 66 -24,-0.2 -21,-1.4 -22,-0.1 2,-0.5 0.259 88.4 75.7 -96.2 8.6 38.4 60.8 15.5 59 59 E Q < - 0 0 98 -3,-1.2 2,-0.8 -23,-0.2 -23,-0.1 -0.992 66.4-163.1-118.5 121.0 35.9 57.9 15.5 60 60 E D + 0 0 11 -2,-0.5 -26,-0.2 -26,-0.1 -24,-0.1 -0.888 12.8 175.6-110.8 101.7 37.4 54.5 14.8 61 61 E N S S+ 0 0 75 -2,-0.8 -1,-0.1 -28,-0.5 -27,-0.1 0.416 80.6 44.1 -85.8 -1.2 34.7 52.1 13.8 62 62 E N S S- 0 0 39 -29,-0.3 -1,-0.1 34,-0.1 36,-0.1 0.812 92.2-136.9-102.8 -48.1 37.1 49.3 13.0 63 63 E S S > S+ 0 0 20 -30,-0.1 4,-1.8 -29,-0.1 5,-0.2 -0.109 78.2 98.8 109.5 -23.2 39.7 49.4 15.9 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.915 78.9 48.5 -65.1 -50.6 42.7 48.9 13.7 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.829 110.3 53.6 -62.7 -32.4 43.9 52.5 13.4 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 142,-0.4 0.892 110.0 46.8 -69.2 -38.4 43.6 53.0 17.2 67 67 E H H X S+ 0 0 0 -4,-1.8 4,-1.5 2,-0.2 141,-0.3 0.950 114.0 47.4 -66.6 -51.3 45.8 49.9 17.9 68 68 E V H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 3,-0.4 0.923 110.8 53.2 -55.3 -45.6 48.4 51.0 15.3 69 69 E A H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.883 105.0 54.7 -60.5 -40.1 48.4 54.6 16.8 70 70 E G H X S+ 0 0 1 -4,-1.9 4,-2.0 138,-0.3 -1,-0.2 0.829 105.2 51.9 -64.8 -30.8 49.1 53.2 20.3 71 71 E T H < S+ 0 0 5 -4,-1.5 13,-2.5 -3,-0.4 14,-0.3 0.913 115.5 43.3 -69.0 -40.9 52.2 51.4 19.1 72 72 E V H < S- 0 0 0 -4,-2.0 13,-3.0 11,-0.2 -2,-0.2 0.931 139.5 -5.2 -59.3 -50.0 53.4 54.7 17.5 73 73 E A H < + 0 0 4 -4,-2.8 -30,-0.3 11,-0.2 -3,-0.2 0.163 66.7 161.0-150.1 24.5 52.5 57.0 20.4 74 74 E A < - 0 0 0 -4,-2.0 9,-2.4 -5,-0.2 -32,-0.2 -0.267 54.9 -96.0 -54.8 142.1 50.6 55.7 23.4 75 75 E L - 0 0 46 -34,-2.5 2,-0.8 7,-0.2 4,-0.2 -0.153 23.3-121.7 -70.3 150.7 51.2 58.2 26.2 76 76 E N + 0 0 110 10,-0.3 2,-0.2 6,-0.1 -1,-0.1 -0.802 69.9 102.2 -89.1 104.8 53.9 58.0 28.9 77 77 E N S S- 0 0 56 -2,-0.8 -75,-0.3 2,-0.3 -36,-0.0 -0.730 88.0 -69.0-158.4-157.6 51.9 58.0 32.1 78 78 E S S S+ 0 0 88 -2,-0.2 2,-0.3 -77,-0.1 -2,-0.1 0.158 100.9 74.3-102.8 20.6 50.6 55.6 34.8 79 79 E I S S- 0 0 58 -4,-0.2 -2,-0.3 2,-0.2 -77,-0.2 -0.914 89.5 -24.9-130.6 155.6 48.1 53.8 32.6 80 80 E G S S- 0 0 17 -2,-0.3 -77,-2.6 -79,-0.3 2,-0.2 -0.111 99.1 -19.6 60.8-139.0 47.8 51.3 29.8 81 81 E V B -a 3 0A 5 -79,-0.2 2,-0.4 -77,-0.1 -77,-0.2 -0.608 56.6-123.8-103.2 165.4 50.7 50.8 27.5 82 82 E L - 0 0 12 -79,-1.1 -7,-0.2 -2,-0.2 -8,-0.1 -0.941 27.2-136.4-104.8 136.1 53.7 53.0 26.6 83 83 E G - 0 0 0 -9,-2.4 -11,-0.2 -2,-0.4 -10,-0.2 -0.383 20.7-113.5 -83.2 168.2 54.2 53.9 22.9 84 84 E V S S+ 0 0 0 -13,-2.5 -11,-0.2 1,-0.3 -12,-0.2 0.909 117.3 20.4 -65.0 -43.9 57.5 53.9 20.9 85 85 E A S > S+ 0 0 0 -13,-3.0 3,-2.1 -14,-0.3 -1,-0.3 -0.717 76.5 175.7-127.1 74.5 57.4 57.7 20.6 86 86 E P T 3 S+ 0 0 6 0, 0.0 -10,-0.3 0, 0.0 -63,-0.2 0.600 76.7 49.4 -69.1 -13.8 55.0 58.8 23.4 87 87 E S T 3 S+ 0 0 52 -65,-2.7 -62,-0.6 -12,-0.1 -64,-0.2 0.322 81.8 126.5-101.7 5.9 55.4 62.5 22.8 88 88 E A < - 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