==== 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 24-NOV-04 1Y3D . 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) . 13284.0 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 . 30 8.7 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 . 1 0.3 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 . 9 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 0 126 0, 0.0 79,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 143.5 50.7 51.3 36.1 2 2 E Q - 0 0 48 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.577 360.0-148.3 -82.4 149.2 51.9 51.5 32.5 3 3 E S B -a 81 0A 69 77,-2.7 79,-0.8 -2,-0.2 76,-0.0 -0.925 8.3-138.3-114.4 146.8 53.4 48.4 30.7 4 4 E V - 0 0 63 -2,-0.4 79,-0.1 77,-0.2 77,-0.1 -0.917 26.5-128.9-105.3 108.9 56.1 48.5 28.0 5 5 E P >> - 0 0 18 0, 0.0 4,-1.5 0, 0.0 3,-1.1 -0.263 22.5-114.8 -57.3 147.3 55.1 46.0 25.3 6 6 E Y H 3> S+ 0 0 72 1,-0.3 4,-2.6 2,-0.2 5,-0.1 0.834 112.5 59.4 -57.1 -31.9 58.0 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 0.835 99.6 55.5 -68.9 -33.3 58.4 45.0 21.0 8 8 E V H <4>S+ 0 0 3 -3,-1.1 5,-1.8 1,-0.2 -1,-0.2 0.926 114.2 42.2 -63.7 -43.6 59.1 48.6 22.2 9 9 E S H ><5S+ 0 0 60 -4,-1.5 3,-1.5 1,-0.2 -2,-0.2 0.896 108.6 59.9 -65.6 -39.8 61.9 47.1 24.3 10 10 E Q H 3<5S+ 0 0 34 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.831 104.5 47.5 -63.4 -33.7 63.1 44.8 21.5 11 11 E I T 3<5S- 0 0 0 -4,-1.7 259,-2.8 -5,-0.1 260,-0.5 0.430 116.4-116.5 -86.6 3.0 63.9 47.6 19.1 12 12 E K T X>5 + 0 0 91 -3,-1.5 3,-0.8 -4,-0.2 4,-0.8 0.726 65.0 147.5 68.7 29.2 65.7 49.4 22.0 13 13 E A H >>< + 0 0 0 -5,-1.8 4,-2.1 1,-0.2 3,-0.8 0.861 63.8 66.5 -56.4 -38.5 63.4 52.4 22.1 14 14 E P H 3> S+ 0 0 45 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.824 92.5 62.1 -56.9 -29.0 63.9 52.8 25.9 15 15 E A H <> S+ 0 0 24 -3,-0.8 4,-1.1 2,-0.2 -2,-0.2 0.892 106.7 44.0 -60.6 -38.6 67.6 53.7 25.2 16 16 E L H S+ 0 0 0 -3,-0.8 5,-2.5 -4,-0.8 4,-0.6 0.909 111.6 53.5 -70.1 -43.7 66.3 56.8 23.3 17 17 E H H ><5S+ 0 0 38 -4,-2.1 3,-1.2 1,-0.2 -2,-0.2 0.906 107.2 51.6 -57.2 -39.9 63.8 57.6 26.1 18 18 E S H 3<5S+ 0 0 110 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.765 105.1 55.8 -71.5 -28.8 66.5 57.5 28.7 19 19 E Q H 3<5S- 0 0 72 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.583 127.0-102.7 -71.9 -11.8 68.6 59.9 26.6 20 20 E G T <<5S+ 0 0 56 -3,-1.2 2,-0.5 -4,-0.6 -3,-0.2 0.531 82.0 125.3 104.4 12.0 65.6 62.3 26.7 21 21 E Y < + 0 0 86 -5,-2.5 -1,-0.3 -6,-0.1 -2,-0.2 -0.896 15.0 151.3-117.9 125.7 64.2 61.7 23.2 22 22 E T S S- 0 0 24 -2,-0.5 65,-2.5 63,-0.1 66,-0.5 0.182 73.8 -83.3-139.3 16.9 60.6 60.6 22.6 23 23 E G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.590 63.5 178.3 87.9 13.0 59.6 62.0 19.2 24 24 E S T 3 + 0 0 55 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.203 67.7 4.0 -54.3 134.3 58.7 65.6 20.5 25 25 E N T 3 S+ 0 0 141 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.572 95.8 128.4 68.4 10.5 57.6 67.9 17.7 26 26 E V < - 0 0 7 -3,-2.0 63,-2.8 61,-0.2 2,-0.6 -0.874 53.9-140.3 -98.2 131.1 57.8 65.2 15.0 27 27 E K E -b 89 0B 68 -2,-0.5 93,-2.0 91,-0.2 94,-1.7 -0.786 21.2-176.3 -96.8 121.9 54.6 64.9 12.9 28 28 E V E -bc 90 121B 0 61,-2.9 63,-2.9 -2,-0.6 2,-0.6 -0.971 12.6-153.6-122.7 122.0 53.5 61.3 12.1 29 29 E A E -bc 91 122B 0 92,-2.8 94,-2.6 -2,-0.5 2,-0.9 -0.846 2.5-156.6 -93.8 122.0 50.5 60.5 9.9 30 30 E V E -bc 92 123B 1 61,-2.7 63,-2.1 -2,-0.6 2,-0.8 -0.880 11.4-161.4 -94.5 104.6 48.9 57.1 10.5 31 31 E I E +b 93 0B 0 92,-2.5 94,-0.5 -2,-0.9 2,-0.2 -0.817 51.5 88.9 -94.8 108.2 47.3 56.6 7.2 32 32 E D E S-b 94 0B 0 61,-2.0 63,-2.7 -2,-0.8 64,-1.6 -0.695 92.7 -34.5-172.3-154.0 44.7 53.9 8.1 33 33 E S S S- 0 0 1 1,-0.3 28,-0.4 61,-0.2 29,-0.3 0.203 94.7 -88.8 -86.6 18.7 41.2 53.4 9.5 34 34 E G - 0 0 1 59,-0.3 2,-0.4 -4,-0.2 -1,-0.3 -0.444 41.1 -99.3 99.5 176.2 41.1 56.4 11.7 35 35 E I - 0 0 0 22,-2.2 2,-1.2 -2,-0.1 57,-0.1 -0.977 23.4-122.6-139.2 131.7 42.3 56.8 15.4 36 36 E D > - 0 0 17 -2,-0.4 3,-1.6 1,-0.2 23,-0.2 -0.563 27.2-171.9 -72.4 97.9 40.0 56.8 18.4 37 37 E S T 3 S+ 0 0 56 -2,-1.2 7,-0.3 21,-1.2 -1,-0.2 0.629 76.8 68.9 -70.3 -13.9 40.9 60.2 19.8 38 38 E S T 3 S+ 0 0 88 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.501 70.1 113.7 -76.2 -9.2 38.9 59.6 23.0 39 39 E H X - 0 0 3 -3,-1.6 3,-1.7 1,-0.2 169,-0.0 -0.555 66.5-142.0 -67.8 129.8 41.3 56.9 24.1 40 40 E P T 3 S+ 0 0 63 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.662 98.4 57.9 -69.5 -11.9 43.1 58.2 27.3 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.4 36,-0.0 2,-0.3 0.231 102.4 62.5-101.1 14.0 46.4 56.6 26.2 42 42 E L < - 0 0 9 -3,-1.7 2,-0.5 32,-0.2 32,-0.1 -0.982 59.2-159.9-132.2 148.1 46.6 58.6 22.9 43 43 E K - 0 0 159 -2,-0.3 47,-0.6 30,-0.3 2,-0.6 -0.957 13.2-160.3-122.6 113.4 46.8 62.2 22.0 44 44 E V E -d 90 0B 28 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.837 6.5-169.9 -97.0 127.0 45.7 63.0 18.5 45 45 E A E - 0 0 57 45,-2.6 2,-0.3 -2,-0.6 46,-0.2 0.676 59.1 -48.2 -86.6 -24.7 47.0 66.3 17.1 46 46 E G E +d 91 0B 16 44,-1.0 46,-2.4 11,-0.0 2,-0.3 -0.976 58.6 161.0 174.1-174.0 44.9 66.6 13.9 47 47 E G E -d 92 0B 23 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.942 22.3-128.6 155.7-175.6 43.9 64.7 10.8 48 48 E A E -d 93 0B 19 44,-1.9 46,-1.9 -2,-0.3 2,-0.5 -0.963 17.8-123.8-162.0 149.7 41.4 64.4 7.9 49 49 E S E +d 94 0B 30 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.907 17.9 179.3-105.8 133.2 39.2 61.8 6.4 50 50 E M + 0 0 36 44,-3.5 45,-0.1 -2,-0.5 5,-0.1 0.210 56.2 105.4-101.9 7.0 39.4 60.7 2.7 51 51 E V B > -K 54 0C 4 3,-0.5 3,-1.6 43,-0.4 45,-0.1 -0.850 64.9-148.6 -95.4 112.7 36.6 58.1 3.1 52 52 E P T 3 S+ 0 0 90 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.845 94.0 37.8 -54.4 -40.5 33.4 59.6 1.4 53 53 E S T 3 S+ 0 0 106 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.428 116.1 52.2 -93.6 3.2 30.9 57.9 3.8 54 54 E E B < +K 51 0C 35 -3,-1.6 -3,-0.5 1,-0.1 -1,-0.2 -0.763 62.4 170.5-137.4 87.7 32.9 58.2 7.0 55 55 E T + 0 0 117 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.485 52.1 84.2 -85.9 -6.5 33.9 61.8 7.4 56 56 E N > - 0 0 70 1,-0.1 3,-1.2 -8,-0.1 -1,-0.1 -0.860 51.1-173.0-100.8 109.8 35.3 61.7 11.0 57 57 E P T 3 S+ 0 0 10 0, 0.0 -22,-2.2 0, 0.0 -1,-0.1 0.629 83.5 65.5 -72.8 -10.8 39.0 60.6 11.1 58 58 E F T 3 S+ 0 0 69 -24,-0.2 -21,-1.2 -22,-0.1 2,-0.5 0.256 88.7 76.0 -96.2 8.2 38.8 60.6 15.0 59 59 E Q < - 0 0 99 -3,-1.2 2,-0.7 -23,-0.2 -23,-0.1 -0.990 65.2-166.7-118.7 120.4 36.2 57.7 15.0 60 60 E D + 0 0 10 -2,-0.5 -26,-0.1 -26,-0.1 -24,-0.1 -0.887 11.9 175.0-115.2 98.3 37.8 54.4 14.2 61 61 E N S S+ 0 0 78 -2,-0.7 -1,-0.1 -28,-0.4 -27,-0.1 0.394 79.8 46.8 -82.2 0.8 35.0 51.9 13.4 62 62 E N S S- 0 0 41 -29,-0.3 -1,-0.1 34,-0.1 -28,-0.1 0.815 91.7-138.1-103.0 -48.0 37.5 49.1 12.5 63 63 E S S > S+ 0 0 19 -30,-0.2 4,-1.8 -29,-0.1 5,-0.2 -0.093 77.6 98.5 109.6 -23.8 40.1 49.2 15.5 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.910 79.9 48.1 -63.6 -49.2 43.2 48.7 13.3 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.840 111.0 52.3 -64.1 -33.4 44.3 52.3 13.0 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 142,-0.3 0.884 110.4 48.1 -68.9 -38.5 44.0 52.9 16.7 67 67 E H H X S+ 0 0 0 -4,-1.8 4,-1.6 2,-0.2 141,-0.3 0.949 113.3 47.3 -66.8 -48.5 46.1 49.8 17.4 68 68 E V H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 3,-0.3 0.928 110.2 53.8 -56.6 -45.0 48.8 51.0 14.9 69 69 E A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.860 104.5 54.5 -58.5 -43.3 48.7 54.5 16.4 70 70 E G H X S+ 0 0 1 -4,-1.8 4,-2.1 138,-0.3 -1,-0.2 0.831 106.0 51.7 -62.6 -33.0 49.4 53.1 20.0 71 71 E T H < S+ 0 0 5 -4,-1.6 13,-2.7 -3,-0.3 14,-0.3 0.928 114.7 44.0 -69.3 -40.9 52.5 51.3 18.8 72 72 E V H < S- 0 0 0 -4,-2.1 13,-2.9 11,-0.2 -2,-0.2 0.935 140.1 -8.3 -60.2 -49.7 53.7 54.6 17.2 73 73 E A H < + 0 0 4 -4,-2.7 -30,-0.3 11,-0.2 -3,-0.2 0.144 65.8 162.6-154.9 28.0 52.9 56.9 20.1 74 74 E A < - 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