==== 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 1Y3F . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR E.S.RADISKY,C.J.LU,G.KWAN,D.E.KOSHLAND JR. . 344 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13083.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 70.6 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 . 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 . 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 7.3 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 . 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 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 2 1 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 0 123 0, 0.0 79,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 148.8 50.3 51.0 36.5 2 2 E Q - 0 0 49 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.598 360.0-149.7 -87.2 153.2 51.4 51.2 32.9 3 3 E S B -a 81 0A 67 77,-2.5 79,-0.6 -2,-0.2 76,-0.0 -0.936 9.9-136.2-120.6 144.0 52.9 48.1 31.1 4 4 E V - 0 0 65 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.889 26.8-127.2 -99.3 113.1 55.5 48.3 28.4 5 5 E P >> - 0 0 16 0, 0.0 4,-1.3 0, 0.0 3,-0.9 -0.211 22.5-116.4 -55.3 148.3 54.5 45.8 25.6 6 6 E Y H 3> S+ 0 0 70 1,-0.2 4,-2.8 2,-0.2 5,-0.1 0.843 112.0 60.0 -59.2 -32.4 57.4 43.4 24.8 7 7 E G H 3> S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.864 99.8 55.6 -68.6 -32.5 57.7 44.7 21.2 8 8 E V H <4>S+ 0 0 3 -3,-0.9 5,-1.9 1,-0.2 -1,-0.2 0.936 114.0 41.1 -64.2 -43.8 58.5 48.2 22.5 9 9 E S H ><5S+ 0 0 60 -4,-1.3 3,-1.7 1,-0.2 -2,-0.2 0.882 108.9 60.7 -63.7 -41.3 61.4 46.8 24.6 10 10 E Q H 3<5S+ 0 0 32 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.850 104.6 46.8 -64.3 -33.5 62.5 44.5 21.8 11 11 E I T 3<5S- 0 0 0 -4,-1.8 259,-2.5 -5,-0.1 260,-0.5 0.430 116.2-116.6 -85.0 1.9 63.2 47.3 19.4 12 12 E K T X>5 + 0 0 90 -3,-1.7 3,-0.9 257,-0.2 4,-0.8 0.712 65.4 145.8 68.5 30.4 65.1 49.2 22.2 13 13 E A H >>< + 0 0 0 -5,-1.9 4,-2.1 1,-0.2 3,-0.8 0.863 63.9 67.0 -62.3 -36.2 62.8 52.1 22.4 14 14 E P H 3> S+ 0 0 45 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.839 92.8 62.1 -56.1 -29.0 63.3 52.4 26.2 15 15 E A H <> S+ 0 0 24 -3,-0.9 4,-1.0 1,-0.2 -2,-0.2 0.893 106.6 43.5 -64.2 -39.6 67.0 53.4 25.4 16 16 E L H S+ 0 0 0 -4,-0.8 5,-2.7 -3,-0.8 4,-0.5 0.895 111.5 54.3 -66.1 -44.1 65.7 56.5 23.6 17 17 E H H ><5S+ 0 0 36 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.930 107.2 50.7 -56.5 -42.2 63.2 57.2 26.3 18 18 E S H 3<5S+ 0 0 111 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.735 105.5 56.0 -70.6 -27.2 66.0 57.2 29.0 19 19 E Q H 3<5S- 0 0 74 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.551 126.4-105.0 -72.5 -12.7 68.0 59.6 26.8 20 20 E G T <<5S+ 0 0 54 -3,-1.6 2,-0.5 -4,-0.5 -3,-0.2 0.556 80.8 127.3 101.4 12.2 65.0 61.9 27.0 21 21 E Y < + 0 0 87 -5,-2.7 -1,-0.3 -6,-0.1 -2,-0.2 -0.897 14.5 151.5-112.8 123.8 63.7 61.3 23.4 22 22 E T S S- 0 0 24 -2,-0.5 65,-2.6 63,-0.1 66,-0.5 0.168 73.8 -84.1-136.7 15.8 60.0 60.3 22.9 23 23 E G > + 0 0 0 210,-0.3 3,-2.1 209,-0.2 66,-0.4 0.582 64.4 177.1 88.1 13.8 59.0 61.7 19.5 24 24 E S T 3 + 0 0 56 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.213 68.0 5.1 -55.4 133.3 58.1 65.2 20.7 25 25 E N T 3 S+ 0 0 144 62,-0.6 2,-0.5 1,-0.2 -1,-0.3 0.447 96.6 128.3 72.2 6.4 57.1 67.6 17.9 26 26 E V < - 0 0 7 -3,-2.1 63,-2.9 61,-0.2 2,-0.7 -0.792 54.1-139.9 -94.9 132.1 57.2 64.8 15.3 27 27 E K E -b 89 0B 69 -2,-0.5 94,-2.0 91,-0.2 93,-1.8 -0.787 21.3-176.5 -97.7 119.3 54.0 64.6 13.2 28 28 E V E -bc 90 121B 0 61,-2.9 63,-3.2 -2,-0.7 2,-0.6 -0.952 12.2-155.5-119.7 117.7 52.9 61.0 12.5 29 29 E A E -bc 91 122B 0 92,-2.8 94,-2.6 -2,-0.5 2,-0.9 -0.849 3.5-156.2 -90.7 123.9 49.9 60.2 10.3 30 30 E V E -bc 92 123B 0 61,-2.9 63,-2.2 -2,-0.6 2,-0.9 -0.874 10.8-160.9 -95.6 102.7 48.2 56.9 11.0 31 31 E I E +bc 93 124B 0 92,-2.4 94,-0.6 -2,-0.9 2,-0.2 -0.835 51.8 91.4 -93.5 105.8 46.6 56.3 7.6 32 32 E D E S-b 94 0B 0 61,-1.9 63,-3.1 -2,-0.9 64,-1.6 -0.679 92.4 -38.1-169.3-152.0 44.1 53.7 8.7 33 33 E S S S- 0 0 1 1,-0.3 28,-0.5 61,-0.2 29,-0.3 0.232 94.9 -87.1 -92.2 17.5 40.5 53.2 10.0 34 34 E G - 0 0 0 59,-0.3 2,-0.4 -4,-0.2 -1,-0.3 -0.506 41.5 -99.5 103.8 176.5 40.5 56.3 12.2 35 35 E I - 0 0 0 22,-2.1 2,-1.3 -2,-0.2 57,-0.1 -0.968 23.5-123.3-140.3 128.1 41.7 56.6 15.8 36 36 E D > - 0 0 19 -2,-0.4 3,-1.7 1,-0.2 23,-0.2 -0.550 27.7-171.5 -69.4 98.0 39.4 56.6 18.8 37 37 E S T 3 S+ 0 0 55 -2,-1.3 7,-0.3 21,-1.2 -1,-0.2 0.662 76.4 69.3 -73.2 -14.1 40.4 60.0 20.3 38 38 E S T 3 + 0 0 88 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.510 69.7 114.6 -77.8 -6.9 38.5 59.4 23.5 39 39 E H X - 0 0 3 -3,-1.7 3,-1.8 1,-0.2 169,-0.0 -0.507 65.9-141.8 -68.7 129.4 40.9 56.7 24.6 40 40 E P T 3 S+ 0 0 62 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.685 99.2 55.6 -69.5 -11.2 42.6 58.0 27.8 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.3 0.190 103.3 65.8-104.5 18.2 45.9 56.4 26.7 42 42 E L < - 0 0 9 -3,-1.8 2,-0.5 32,-0.2 32,-0.1 -0.976 58.2-162.4-132.2 146.6 46.0 58.3 23.3 43 43 E K - 0 0 156 -2,-0.3 47,-0.7 30,-0.3 2,-0.6 -0.955 12.0-160.8-125.7 112.1 46.3 62.0 22.4 44 44 E V E -d 90 0B 27 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.846 5.7-169.2 -95.9 124.5 45.2 62.7 18.9 45 45 E A E - 0 0 56 45,-2.6 2,-0.3 -2,-0.6 46,-0.2 0.650 59.9 -50.3 -85.7 -24.0 46.6 66.1 17.6 46 46 E G E +d 91 0B 16 44,-1.0 46,-2.6 11,-0.0 2,-0.3 -0.983 59.2 160.1 174.6-169.4 44.5 66.3 14.4 47 47 E G E -d 92 0B 23 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.958 23.0-124.5 153.1-171.5 43.3 64.5 11.3 48 48 E A E -d 93 0B 19 44,-2.0 46,-2.2 -2,-0.3 2,-0.5 -0.957 17.2-126.2-164.2 148.5 40.8 64.1 8.4 49 49 E S E +d 94 0B 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.934 16.9 179.9-108.0 134.0 38.6 61.5 6.9 50 50 E M + 0 0 37 44,-3.4 45,-0.1 -2,-0.5 59,-0.1 0.162 56.3 107.8-105.3 10.0 38.6 60.5 3.2 51 51 E V > - 0 0 5 3,-0.5 3,-1.4 43,-0.4 45,-0.1 -0.854 62.9-151.0 -92.0 110.1 35.8 57.9 3.8 52 52 E P T 3 S+ 0 0 90 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.871 94.0 37.3 -51.1 -44.6 32.7 59.4 2.1 53 53 E S T 3 S+ 0 0 107 1,-0.2 2,-0.4 2,-0.1 -2,-0.0 0.503 117.1 52.5 -91.4 -1.1 30.2 57.7 4.5 54 54 E E < + 0 0 30 -3,-1.4 -3,-0.5 1,-0.1 -1,-0.2 -0.744 61.7 169.0-131.1 86.0 32.3 58.0 7.7 55 55 E T + 0 0 114 -2,-0.4 -6,-0.4 -3,-0.2 -1,-0.1 0.537 52.3 83.9 -85.4 -5.6 33.3 61.6 8.0 56 56 E N > - 0 0 70 1,-0.1 3,-1.3 -8,-0.1 -1,-0.1 -0.851 52.0-172.5 -98.7 110.6 34.7 61.6 11.6 57 57 E P T 3 S+ 0 0 11 0, 0.0 -22,-2.1 0, 0.0 -1,-0.1 0.697 83.9 65.2 -73.6 -14.4 38.4 60.5 11.6 58 58 E F T 3 S+ 0 0 69 -24,-0.2 -21,-1.2 -22,-0.1 2,-0.5 0.279 88.5 77.6 -91.0 8.5 38.2 60.4 15.5 59 59 E Q < - 0 0 94 -3,-1.3 2,-0.7 -23,-0.2 -23,-0.1 -0.986 64.8-165.6-117.8 120.6 35.7 57.6 15.5 60 60 E D + 0 0 12 -2,-0.5 -26,-0.1 -26,-0.1 -24,-0.1 -0.887 12.5 174.5-111.3 103.2 37.2 54.2 14.8 61 61 E N S S+ 0 0 78 -2,-0.7 -1,-0.1 -28,-0.5 -27,-0.1 0.396 80.7 45.4 -88.5 1.6 34.4 51.7 13.9 62 62 E N S S- 0 0 36 -29,-0.3 -1,-0.1 34,-0.1 36,-0.1 0.811 91.6-138.4-106.3 -46.6 36.9 48.9 13.1 63 63 E S S > S+ 0 0 18 -30,-0.1 4,-1.8 -29,-0.1 5,-0.2 -0.089 78.2 98.3 108.9 -23.1 39.4 49.0 16.0 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.907 80.0 48.6 -61.7 -50.1 42.5 48.5 13.8 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.816 111.3 52.6 -63.3 -34.3 43.6 52.2 13.4 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 142,-0.3 0.890 110.2 46.7 -65.9 -42.7 43.3 52.6 17.2 67 67 E H H X S+ 0 0 0 -4,-1.8 4,-1.5 2,-0.2 141,-0.3 0.939 113.6 48.3 -64.9 -47.8 45.5 49.6 17.9 68 68 E V H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 3,-0.3 0.918 110.4 52.6 -58.1 -45.7 48.1 50.7 15.3 69 69 E A H X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 -1,-0.2 0.872 104.5 55.4 -59.8 -40.0 48.1 54.2 16.8 70 70 E G H X S+ 0 0 1 -4,-1.8 4,-2.0 138,-0.3 -1,-0.2 0.806 105.7 51.6 -65.1 -29.9 48.8 52.9 20.3 71 71 E T H < S+ 0 0 6 -4,-1.5 13,-2.6 -3,-0.3 14,-0.3 0.921 114.9 43.3 -72.5 -38.6 51.9 51.1 19.1 72 72 E V H < S- 0 0 0 -4,-2.0 13,-3.0 11,-0.2 -2,-0.2 0.943 139.8 -5.7 -64.0 -47.4 53.1 54.3 17.6 73 73 E A H < + 0 0 3 -4,-2.9 -30,-0.3 11,-0.2 -3,-0.2 0.169 66.3 161.4-151.4 24.0 52.2 56.7 20.4 74 74 E A < - 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