==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-APR-98 1SCJ . COMPND 2 MOLECULE: SUBTILISIN E; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR H.M.BERMAN,S.C.JAIN . 346 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13112.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 9.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 33 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 22.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 1 1 2 0 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 2 2 1 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 PARALLEL BRIDGES PER LADDER . 4 1 1 1 2 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 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 A A 0 0 123 0, 0.0 2,-0.4 0, 0.0 79,-0.3 0.000 360.0 360.0 360.0 147.1 26.4 25.1 -24.2 2 2 A Q - 0 0 47 75,-0.2 2,-0.4 77,-0.2 79,-0.2 -0.848 360.0-153.6 -92.7 137.1 24.7 24.4 -20.9 3 3 A S - 0 0 82 77,-3.5 79,-0.3 -2,-0.4 76,-0.0 -0.883 9.3-141.8-106.3 143.1 26.1 22.0 -18.3 4 4 A V - 0 0 63 -2,-0.4 5,-0.1 77,-0.2 77,-0.1 -0.892 25.2-128.1-102.4 105.5 23.9 20.1 -15.9 5 5 A P >> - 0 0 16 0, 0.0 3,-1.4 0, 0.0 4,-1.2 -0.258 20.4-118.1 -53.1 142.5 25.7 20.0 -12.5 6 6 A Y H 3> S+ 0 0 68 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.869 111.7 61.5 -50.5 -39.4 25.9 16.4 -11.2 7 7 A G H 3> S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.830 98.8 56.3 -61.4 -33.2 23.8 17.3 -8.1 8 8 A I H <4>S+ 0 0 1 -3,-1.4 5,-2.0 1,-0.2 -1,-0.2 0.931 113.8 39.1 -66.2 -44.1 20.8 18.3 -10.3 9 9 A S H ><5S+ 0 0 62 -4,-1.2 3,-1.7 3,-0.2 -2,-0.2 0.877 109.1 64.2 -66.7 -39.1 20.8 14.9 -11.9 10 10 A Q H 3<5S+ 0 0 34 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.859 104.9 43.3 -59.6 -34.5 21.6 13.2 -8.5 11 11 A I T 3<5S- 0 0 0 -4,-1.7 259,-2.2 -5,-0.2 260,-0.7 0.424 116.4-117.1 -90.1 2.9 18.3 14.3 -7.0 12 12 A K T <>5 + 0 0 89 -3,-1.7 4,-0.7 257,-0.2 3,-0.4 0.780 64.0 146.9 67.8 35.8 16.5 13.4 -10.2 13 13 A A H >>< + 0 0 0 -5,-2.0 4,-1.9 1,-0.2 3,-1.1 0.896 62.3 65.3 -67.8 -36.9 15.3 16.9 -11.1 14 14 A P H 3> S+ 0 0 42 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.845 93.9 61.1 -56.9 -30.5 15.5 16.4 -14.9 15 15 A A H 3> S+ 0 0 29 -3,-0.4 4,-1.5 1,-0.2 -2,-0.2 0.906 104.8 48.6 -62.5 -39.1 12.8 13.7 -14.7 16 16 A L H S+ 0 0 0 -3,-1.1 5,-2.6 -4,-0.7 4,-0.5 0.932 109.4 52.2 -65.5 -41.6 10.5 16.5 -13.3 17 17 A H H ><5S+ 0 0 26 -4,-1.9 3,-2.0 1,-0.2 -2,-0.2 0.948 106.7 53.5 -62.3 -41.5 11.5 18.8 -16.1 18 18 A S H 3<5S+ 0 0 108 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.850 103.4 56.2 -62.0 -34.3 10.7 16.1 -18.7 19 19 A Q H 3<5S- 0 0 79 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.617 128.0-103.5 -66.6 -12.3 7.2 15.8 -17.2 20 20 A G T <<5S+ 0 0 57 -3,-2.0 2,-0.5 -4,-0.5 -3,-0.2 0.602 83.2 127.0 96.0 15.0 6.9 19.5 -17.9 21 21 A Y < + 0 0 86 -5,-2.6 -1,-0.3 -6,-0.1 -2,-0.2 -0.917 13.8 147.9-114.6 123.0 7.4 20.6 -14.3 22 22 A T S S- 0 0 24 -2,-0.5 65,-2.4 63,-0.1 66,-0.5 0.260 73.1 -86.8-140.6 8.8 10.1 23.3 -13.6 23 23 A G > - 0 0 0 210,-0.3 3,-2.2 209,-0.2 66,-0.4 0.522 61.2-179.8 94.8 10.1 8.9 25.3 -10.6 24 24 A S T 3 + 0 0 53 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.022 67.2 1.4 -48.0 135.9 6.9 27.9 -12.6 25 25 A N T 3 S+ 0 0 136 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.468 94.8 132.2 64.4 6.4 5.1 30.6 -10.6 26 26 A V < - 0 0 8 -3,-2.2 63,-2.1 61,-0.1 2,-0.6 -0.770 53.1-137.5 -91.1 125.7 6.6 29.2 -7.3 27 27 A K E -a 89 0A 73 -2,-0.5 93,-2.3 91,-0.2 94,-2.2 -0.730 22.4-175.3 -92.5 120.5 8.1 32.0 -5.2 28 28 A V E -ab 90 121A 0 61,-2.7 63,-2.7 -2,-0.6 2,-0.6 -0.943 13.3-150.5-120.4 115.0 11.4 31.2 -3.6 29 29 A A E -ab 91 122A 0 92,-3.3 94,-3.0 -2,-0.5 2,-1.0 -0.798 2.6-155.9 -86.1 121.6 13.2 33.6 -1.2 30 30 A V E -ab 92 123A 0 61,-2.9 63,-2.0 -2,-0.6 2,-1.1 -0.795 9.7-165.9 -90.9 96.0 17.0 33.3 -1.2 31 31 A I E +a 93 0A 0 92,-2.0 94,-0.5 -2,-1.0 2,-0.2 -0.715 50.7 90.0 -90.5 99.7 17.8 34.7 2.3 32 32 A D E S-a 94 0A 0 61,-1.9 63,-2.9 -2,-1.1 64,-1.7 -0.697 93.8 -40.7-160.1-147.6 21.5 35.2 1.8 33 33 A S S S- 0 0 1 1,-0.3 29,-0.4 61,-0.2 28,-0.3 0.160 94.7 -86.2 -90.9 19.6 24.1 37.7 0.7 34 34 A G - 0 0 0 -4,-0.3 2,-0.4 59,-0.3 -1,-0.3 -0.377 39.8-100.2 100.4 168.1 22.1 39.1 -2.2 35 35 A I - 0 0 0 22,-2.2 2,-1.7 -2,-0.1 57,-0.1 -0.970 19.6-132.1-129.2 125.1 21.8 37.8 -5.8 36 36 A D > - 0 0 24 -2,-0.4 3,-1.7 1,-0.2 23,-0.2 -0.570 25.9-173.7 -72.5 95.2 23.7 39.4 -8.7 37 37 A S T 3 S+ 0 0 52 -2,-1.7 7,-0.2 21,-0.6 -1,-0.2 0.525 72.1 77.2 -73.9 -1.1 20.6 39.7 -11.0 38 38 A S T 3 + 0 0 89 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.582 67.0 115.0 -78.7 -10.8 22.8 40.9 -13.9 39 39 A H X - 0 0 2 -3,-1.7 3,-1.9 1,-0.2 169,-0.0 -0.423 67.7-141.2 -61.3 128.1 23.9 37.3 -14.4 40 40 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.724 99.5 56.5 -65.5 -16.7 22.6 36.1 -17.8 41 41 A D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.4 0.288 102.0 69.8 -99.6 13.1 21.8 32.6 -16.3 42 42 A L < - 0 0 7 -3,-1.9 2,-0.4 32,-0.2 32,-0.1 -0.983 57.0-160.7-129.7 145.9 19.5 34.0 -13.6 43 43 A N - 0 0 77 -2,-0.4 47,-0.5 30,-0.3 2,-0.4 -0.983 11.7-172.1-115.1 128.7 16.1 35.7 -13.3 44 44 A V E -c 90 0A 24 -2,-0.4 47,-0.2 -7,-0.2 3,-0.1 -0.998 7.1-172.9-123.6 127.0 15.4 37.6 -10.2 45 45 A R E - 0 0 154 45,-2.6 2,-0.3 -2,-0.4 46,-0.2 0.516 59.1 -49.6-100.2 -9.5 11.8 38.9 -9.7 46 46 A G E +c 91 0A 13 44,-0.7 46,-2.7 11,-0.0 2,-0.3 -0.986 58.1 152.8 165.2-165.7 12.2 41.1 -6.6 47 47 A G E -c 92 0A 20 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.898 27.3-121.8 140.9-169.7 13.5 41.2 -3.0 48 48 A A E -c 93 0A 24 44,-2.1 46,-2.1 -2,-0.3 2,-0.4 -0.954 15.5-121.6-167.7 163.0 14.9 43.6 -0.4 49 49 A S E +c 94 0A 24 6,-0.4 46,-0.2 -2,-0.3 6,-0.1 -0.930 20.0 175.4-121.1 137.9 17.9 44.2 1.7 50 50 A F + 0 0 49 44,-3.4 45,-0.1 -2,-0.4 5,-0.1 0.131 52.5 109.7-121.5 12.7 18.3 44.3 5.5 51 51 A V > - 0 0 1 3,-0.5 3,-1.4 43,-0.3 45,-0.1 -0.857 62.7-149.2 -86.2 109.6 22.0 44.7 5.6 52 52 A P T 3 S+ 0 0 89 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.878 94.4 42.2 -51.2 -41.5 22.5 48.3 6.8 53 53 A S T 3 S+ 0 0 95 1,-0.2 2,-0.2 -3,-0.1 -2,-0.0 0.480 121.1 42.3 -83.7 -9.6 25.8 48.8 4.9 54 54 A E < + 0 0 39 -3,-1.4 -3,-0.5 40,-0.1 -1,-0.2 -0.622 63.1 164.6-138.7 79.6 24.6 47.1 1.7 55 55 A T + 0 0 109 -3,-0.3 -6,-0.4 -2,-0.2 -1,-0.1 0.421 52.0 86.5 -84.5 -2.5 21.0 48.1 0.9 56 56 A N > - 0 0 62 1,-0.1 3,-1.5 -8,-0.1 -1,-0.1 -0.894 57.9-165.8 -99.6 111.2 20.8 46.9 -2.7 57 57 A P T 3 S+ 0 0 12 0, 0.0 -22,-2.2 0, 0.0 -1,-0.1 0.620 83.2 67.4 -70.1 -10.9 19.8 43.2 -2.6 58 58 A Y T 3 S+ 0 0 77 -24,-0.2 -21,-0.6 -22,-0.1 2,-0.4 0.332 88.3 79.3 -97.9 12.1 20.7 42.7 -6.3 59 59 A Q < - 0 0 121 -3,-1.5 2,-0.5 -23,-0.2 -23,-0.1 -0.970 59.8-172.6-117.6 132.9 24.4 43.2 -5.5 60 60 A D + 0 0 13 -2,-0.4 -26,-0.1 -26,-0.1 -24,-0.1 -0.873 15.1 172.3-131.8 103.9 26.4 40.3 -4.0 61 61 A G S S+ 0 0 55 -2,-0.5 -1,-0.1 -28,-0.3 37,-0.1 0.548 83.5 51.5 -86.1 -9.5 29.9 41.0 -2.7 62 62 A S S S- 0 0 21 -29,-0.4 -1,-0.2 34,-0.1 36,-0.1 0.822 89.5-143.4 -91.2 -45.5 30.2 37.5 -1.2 63 63 A S S > S+ 0 0 17 -30,-0.2 4,-2.1 -29,-0.1 5,-0.2 0.051 75.2 103.9 99.5 -15.1 29.1 35.4 -4.2 64 64 A H H > S+ 0 0 12 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.941 78.3 44.5 -63.0 -53.7 27.4 33.0 -1.8 65 65 A G H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.874 113.1 51.7 -63.0 -35.9 23.8 34.1 -2.5 66 66 A T H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 142,-0.3 0.896 111.1 47.9 -67.9 -41.6 24.3 34.2 -6.2 67 67 A H H X S+ 0 0 0 -4,-2.1 4,-1.4 2,-0.2 141,-0.3 0.910 113.2 47.6 -64.5 -42.8 25.8 30.6 -6.2 68 68 A V H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.913 109.1 54.8 -63.1 -45.1 22.9 29.3 -4.0 69 69 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.890 105.6 52.7 -57.2 -43.8 20.4 31.1 -6.3 70 70 A G H X S+ 0 0 1 -4,-1.8 4,-2.0 138,-0.3 -1,-0.2 0.807 105.7 52.4 -67.3 -30.6 21.8 29.3 -9.4 71 71 A T H < S+ 0 0 4 -4,-1.4 13,-2.4 -3,-0.2 14,-0.2 0.881 114.9 45.0 -66.5 -38.0 21.5 25.8 -7.8 72 72 A I H < S- 0 0 0 -4,-1.7 13,-2.6 11,-0.2 -2,-0.2 0.939 139.6 -7.7 -68.8 -48.7 17.8 26.7 -7.1 73 73 A A H < + 0 0 2 -4,-2.6 -30,-0.3 11,-0.2 -3,-0.2 0.142 67.3 163.4-151.1 31.9 16.8 28.2 -10.4 74 74 A A < - 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