==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-NOV-11 3UNX . COMPND 2 MOLECULE: SUBTILISIN CARLSBERG; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS LICHENIFORMIS; . AUTHOR S.J.FISHER,J.R.HELLIWELL,M.P.BLAKELEY,M.CIANCI,S.MCSWEENY . 274 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10045.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 192 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 4.4 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 . 3 1.1 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 . 24 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 23.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 3 0 1 0 0 0 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 1 2 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 PARALLEL BRIDGES PER LADDER . 3 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 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 0 120 0, 0.0 2,-0.5 0, 0.0 78,-0.5 0.000 360.0 360.0 360.0 127.0 -41.2 -10.6 -5.1 2 2 A Q - 0 0 45 76,-0.2 2,-0.3 74,-0.2 78,-0.2 -0.848 360.0-146.6 -97.8 124.8 -38.1 -8.7 -4.3 3 3 A T - 0 0 69 76,-3.0 78,-0.2 -2,-0.5 75,-0.1 -0.680 5.3-145.7 -83.0 138.3 -34.8 -10.7 -4.7 4 4 A V - 0 0 71 -2,-0.3 76,-0.1 76,-0.2 78,-0.1 -0.901 21.4-133.4-102.1 103.2 -32.0 -9.8 -2.3 5 5 A P > - 0 0 13 0, 0.0 3,-1.9 0, 0.0 199,-0.1 -0.335 21.5-113.6 -58.1 146.9 -28.8 -10.2 -4.2 6 6 A Y T 3> S+ 0 0 60 1,-0.3 4,-1.9 197,-0.2 5,-0.1 0.760 110.6 67.9 -55.7 -29.0 -26.2 -12.2 -2.2 7 7 A G H 3> S+ 0 0 2 1,-0.2 4,-1.8 2,-0.2 6,-0.3 0.780 88.6 65.5 -66.2 -26.5 -23.9 -9.1 -1.9 8 8 A I H <4>S+ 0 0 3 -3,-1.9 5,-2.0 1,-0.2 6,-0.7 0.976 112.2 30.9 -63.5 -56.6 -26.3 -7.2 0.3 9 9 A P H >45S+ 0 0 52 0, 0.0 3,-1.1 0, 0.0 -1,-0.2 0.842 112.4 66.7 -71.1 -24.7 -26.1 -9.6 3.3 10 10 A L H 3<5S+ 0 0 41 -4,-1.9 -2,-0.2 1,-0.3 -3,-0.2 0.901 109.5 36.5 -62.2 -37.4 -22.5 -10.5 2.4 11 11 A I T 3<5S- 0 0 0 -4,-1.8 258,-2.7 -3,-0.2 259,-0.6 0.415 116.1-117.8 -91.4 0.8 -21.4 -6.9 3.2 12 12 A K T X>5 + 0 0 76 -3,-1.1 4,-1.1 -4,-0.3 3,-0.5 0.695 69.9 139.6 68.1 26.5 -23.9 -6.8 6.1 13 13 A A H 3>< + 0 0 0 -5,-2.0 4,-2.5 -6,-0.3 5,-0.2 0.814 65.9 63.2 -66.2 -30.1 -25.8 -3.9 4.5 14 14 A D H 3> S+ 0 0 62 -6,-0.7 4,-2.1 1,-0.2 -1,-0.2 0.864 98.5 55.3 -63.0 -33.7 -29.1 -5.6 5.6 15 15 A K H <> S+ 0 0 100 -3,-0.5 4,-0.6 2,-0.2 -1,-0.2 0.907 110.6 44.2 -66.2 -40.6 -28.1 -5.2 9.2 16 16 A V H ><>S+ 0 0 0 -4,-1.1 5,-1.6 1,-0.2 3,-1.0 0.915 111.9 52.2 -71.2 -42.6 -27.6 -1.4 8.8 17 17 A Q H ><5S+ 0 0 15 -4,-2.5 3,-1.8 1,-0.3 -1,-0.2 0.882 103.7 58.4 -60.1 -37.9 -30.9 -1.1 6.8 18 18 A A H 3<5S+ 0 0 90 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.712 99.0 58.8 -67.4 -22.4 -32.7 -2.9 9.6 19 19 A Q T <<5S- 0 0 83 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.483 127.5-101.2 -78.8 -8.0 -31.5 -0.2 12.0 20 20 A G T < 5S+ 0 0 53 -3,-1.8 2,-0.6 -4,-0.3 -3,-0.2 0.578 84.7 125.7 99.4 11.8 -33.3 2.4 9.8 21 21 A F < + 0 0 65 -5,-1.6 -1,-0.3 1,-0.1 -2,-0.2 -0.918 16.0 148.8-109.5 114.9 -30.2 3.7 7.9 22 22 A K S S- 0 0 70 -2,-0.6 64,-2.6 62,-0.1 65,-0.5 0.207 71.5 -89.4-133.4 10.8 -30.7 3.5 4.2 23 23 A G > - 0 0 0 208,-0.2 3,-2.3 209,-0.2 65,-0.3 0.648 58.1-177.8 86.9 15.9 -28.8 6.4 2.7 24 24 A A T 3 + 0 0 65 1,-0.3 -1,-0.2 63,-0.2 63,-0.2 -0.246 70.0 0.1 -56.3 132.5 -31.6 8.9 2.8 25 25 A N T 3 S+ 0 0 119 61,-0.9 2,-0.5 1,-0.3 -1,-0.3 0.518 94.2 133.8 63.0 13.0 -30.6 12.2 1.3 26 26 A V < - 0 0 9 -3,-2.3 62,-2.7 60,-0.1 2,-0.6 -0.794 52.6-138.2 -89.2 126.2 -27.1 11.0 0.5 27 27 A K E -a 88 0A 59 -2,-0.5 92,-2.3 90,-0.2 93,-1.8 -0.790 23.0-176.6 -93.2 117.2 -26.2 12.1 -3.1 28 28 A V E -ab 89 120A 0 60,-2.6 62,-2.6 -2,-0.6 2,-0.6 -0.969 12.0-154.7-119.4 121.0 -24.4 9.5 -5.1 29 29 A A E -ab 90 121A 0 91,-2.7 93,-2.8 -2,-0.5 2,-0.7 -0.864 3.0-157.1 -95.0 124.1 -23.2 10.1 -8.6 30 30 A V E -ab 91 122A 2 60,-2.7 62,-2.4 -2,-0.6 2,-0.8 -0.908 6.2-160.7-101.0 106.2 -22.8 7.1 -10.8 31 31 A L E +ab 92 123A 0 91,-2.6 93,-0.6 -2,-0.7 62,-0.2 -0.822 51.2 93.2 -92.3 103.8 -20.3 8.0 -13.5 32 32 A D E S-a 93 0A 0 60,-1.8 62,-2.2 -2,-0.8 63,-2.1 -0.681 91.8 -39.2-164.7-152.7 -21.1 5.4 -16.2 33 33 A T S S- 0 0 0 1,-0.3 27,-0.4 -2,-0.2 28,-0.3 0.201 94.5 -90.7 -84.1 16.8 -23.1 4.7 -19.3 34 34 A G - 0 0 1 58,-0.3 2,-0.3 -4,-0.2 -1,-0.3 -0.522 41.8 -95.9 99.5-178.5 -26.2 6.5 -18.0 35 35 A I - 0 0 0 21,-1.0 2,-1.7 23,-0.4 3,-0.1 -0.989 22.7-121.8-138.4 136.8 -29.1 5.0 -16.0 36 36 A Q > - 0 0 13 -2,-0.3 3,-2.2 1,-0.2 22,-0.2 -0.600 34.5-174.5 -73.6 88.9 -32.4 3.8 -17.4 37 37 A A T 3 S+ 0 0 27 -2,-1.7 7,-0.3 20,-1.5 -1,-0.2 0.793 75.6 63.3 -62.8 -28.4 -34.4 6.3 -15.2 38 38 A S T 3 S+ 0 0 93 19,-0.4 -1,-0.3 -3,-0.1 -2,-0.1 0.515 73.6 120.1 -75.3 -2.3 -37.7 4.9 -16.3 39 39 A H X - 0 0 3 -3,-2.2 3,-1.7 1,-0.1 168,-0.0 -0.404 68.6-133.1 -62.1 134.8 -36.9 1.5 -14.7 40 40 A P T 3 S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 38,-0.1 0.727 102.4 53.3 -65.2 -20.9 -39.5 0.8 -12.0 41 41 A D T 3 S+ 0 0 0 32,-0.1 33,-2.5 35,-0.0 2,-0.3 0.264 103.4 65.7-100.4 15.5 -36.9 -0.2 -9.4 42 42 A L < - 0 0 3 -3,-1.7 2,-0.5 31,-0.2 31,-0.1 -0.995 56.5-161.1-135.7 141.3 -34.8 3.0 -9.7 43 43 A N - 0 0 103 -2,-0.3 46,-0.7 29,-0.3 2,-0.6 -0.979 10.8-167.0-117.7 116.7 -35.3 6.7 -8.9 44 44 A V E -c 89 0A 29 -2,-0.5 46,-0.2 -7,-0.3 3,-0.1 -0.917 5.2-173.9-103.3 123.0 -32.9 9.1 -10.7 45 45 A V E - 0 0 85 44,-2.7 2,-0.3 -2,-0.6 45,-0.2 0.798 59.2 -44.0 -87.1 -31.0 -33.1 12.6 -9.2 46 46 A G E +c 90 0A 13 43,-1.0 45,-2.3 10,-0.1 2,-0.3 -0.913 59.9 151.1-176.1-166.6 -30.8 14.4 -11.6 47 47 A G E -c 91 0A 21 43,-0.3 2,-0.3 -2,-0.3 45,-0.2 -0.950 30.1-110.8 146.9-166.3 -27.5 14.2 -13.6 48 48 A A E -c 92 0A 17 43,-1.7 45,-2.6 -2,-0.3 2,-0.5 -0.975 15.0-131.3-161.0 153.4 -25.7 15.3 -16.7 49 49 A S E +c 93 0A 39 -2,-0.3 45,-0.2 43,-0.2 7,-0.1 -0.984 18.4 175.6-119.9 125.4 -24.3 13.8 -19.9 50 50 A F + 0 0 78 43,-3.1 2,-0.5 -2,-0.5 44,-0.1 0.081 60.9 96.1-106.9 19.6 -20.8 14.5 -21.2 51 51 A V S > S- 0 0 23 3,-0.4 3,-1.5 42,-0.2 44,-0.1 -0.943 82.5-113.2-112.9 125.1 -21.4 12.0 -24.1 52 52 A A T 3 S+ 0 0 99 -2,-0.5 -2,-0.1 1,-0.2 3,-0.1 -0.290 93.1 6.3 -60.3 132.2 -22.5 13.4 -27.4 53 53 A G T 3 S+ 0 0 92 1,-0.1 2,-0.4 -4,-0.1 -1,-0.2 0.405 106.6 98.1 86.5 -3.5 -25.9 12.4 -28.6 54 54 A E < - 0 0 40 -3,-1.5 -3,-0.4 39,-0.1 -1,-0.1 -0.980 64.7-136.2-126.4 126.6 -27.0 10.6 -25.4 55 55 A A > - 0 0 53 -2,-0.4 3,-1.2 1,-0.1 -5,-0.1 -0.404 24.2-117.4 -76.4 157.1 -29.2 12.1 -22.6 56 57 A Y T 3 S+ 0 0 77 1,-0.3 -21,-1.0 -22,-0.1 -8,-0.1 0.794 107.2 57.4 -65.5 -30.9 -28.2 11.4 -19.0 57 58 A N T 3 S+ 0 0 64 -23,-0.2 -20,-1.5 -21,-0.1 -19,-0.4 0.088 95.8 70.9 -99.4 21.2 -31.4 9.5 -18.1 58 59 A T < - 0 0 70 -3,-1.2 -23,-0.4 -22,-0.2 2,-0.3 -0.904 60.6-157.9-126.1 161.4 -31.1 6.8 -20.7 59 60 A D + 0 0 14 -2,-0.3 -25,-0.1 -25,-0.2 -23,-0.1 -0.836 13.6 176.9-146.8 105.2 -28.7 3.8 -20.9 60 61 A G S S+ 0 0 62 -27,-0.4 -26,-0.1 -2,-0.3 -1,-0.1 0.349 85.0 43.6 -87.2 0.7 -28.0 2.1 -24.2 61 62 A N S S- 0 0 54 -28,-0.3 -1,-0.1 37,-0.0 36,-0.1 0.750 90.7-137.4-107.8 -51.2 -25.4 -0.3 -22.8 62 63 A G S > S+ 0 0 0 -29,-0.2 4,-2.1 146,-0.1 5,-0.2 0.003 76.3 101.9 111.6 -24.4 -26.9 -1.5 -19.4 63 64 A H H > S+ 0 0 38 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.914 82.7 46.1 -61.4 -48.2 -23.7 -1.2 -17.4 64 65 A G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.861 111.2 52.2 -66.3 -36.9 -24.7 2.0 -15.6 65 66 A T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 142,-0.3 0.890 111.3 48.0 -62.5 -40.8 -28.2 0.8 -14.9 66 67 A H H X S+ 0 0 0 -4,-2.1 4,-1.6 2,-0.2 141,-0.3 0.953 112.6 47.3 -67.0 -49.4 -26.7 -2.3 -13.3 67 68 A V H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 3,-0.3 0.929 111.4 52.7 -56.9 -46.1 -24.2 -0.4 -11.2 68 69 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.882 105.8 53.4 -60.7 -38.6 -26.9 2.1 -10.1 69 70 A G H X S+ 0 0 1 -4,-1.9 4,-2.2 138,-0.2 -1,-0.2 0.828 104.0 55.5 -68.8 -29.7 -29.2 -0.8 -8.9 70 71 A T H < S+ 0 0 6 -4,-1.6 13,-2.7 -3,-0.3 14,-0.2 0.913 115.9 39.2 -67.6 -39.9 -26.4 -2.2 -6.7 71 72 A V H < S- 0 0 0 -4,-1.8 13,-3.0 11,-0.2 -2,-0.2 0.935 140.0 -0.3 -65.7 -48.1 -26.1 1.2 -5.0 72 73 A A H < + 0 0 3 -4,-2.7 -29,-0.3 10,-0.2 -3,-0.2 0.182 65.9 156.4-147.6 20.2 -29.8 2.1 -4.9 73 74 A A < - 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0 0 14 -3,-1.9 2,-0.8 -65,-0.5 -60,-0.2 -0.196 68.7-113.7 -66.0 161.3 -30.1 7.4 -1.7 88 89 A S E -a 27 0A 21 -62,-2.7 -60,-2.6 -65,-0.3 2,-0.4 -0.865 38.9-150.7 -93.3 109.2 -30.5 10.3 -4.1 89 90 A L E -ac 28 44A 1 -2,-0.8 -44,-2.7 -46,-0.7 -43,-1.0 -0.729 13.9-169.4 -93.3 128.2 -29.2 8.9 -7.3 90 91 A Y E -ac 29 46A 32 -62,-2.6 -60,-2.7 -2,-0.4 2,-0.7 -0.973 14.5-144.0-118.7 129.1 -27.5 11.0 -10.0 91 92 A A E -ac 30 47A 0 -45,-2.3 -43,-1.7 -2,-0.4 2,-0.7 -0.854 17.5-178.1 -92.9 112.4 -26.7 9.7 -13.5 92 93 A V E -ac 31 48A 0 -62,-2.4 -60,-1.8 -2,-0.7 2,-0.7 -0.917 16.5-151.7-114.5 99.4 -23.5 11.2 -14.8 93 94 A K E +ac 32 49A 0 -45,-2.6 -43,-3.1 -2,-0.7 -42,-0.2 -0.660 39.8 142.9 -81.8 110.5 -23.0 9.8 -18.3 94 95 A V + 0 0 2 -62,-2.2 2,-0.4 -2,-0.7 8,-0.2 0.374 59.6 64.3-122.8 -6.3 -19.3 9.7 -19.1 95 96 A L S S- 0 0 11 -63,-2.1 6,-0.2 6,-0.1 -44,-0.1 -0.930 77.5-130.0-119.7 142.9 -19.3 6.5 -21.1 96 97 A N > - 0 0 54 4,-2.8 3,-2.4 -2,-0.4 -2,-0.1 -0.152 40.0 -85.3 -83.6-177.1 -21.1 5.9 -24.4 97 98 A S T 3 S+ 0 0 52 1,-0.3 -34,-0.1 2,-0.1 -1,-0.1 0.661 129.4 57.8 -68.7 -12.7 -23.4 3.0 -25.3 98 99 A S T 3 S- 0 0 103 2,-0.2 -1,-0.3 -37,-0.0 3,-0.1 0.399 121.1-107.9 -91.9 1.9 -20.3 0.9 -26.2 99 100 A G S < S+ 0 0 35 -3,-2.4 2,-0.3 1,-0.3 -2,-0.1 0.569 80.5 112.6 87.8 11.7 -18.9 1.4 -22.7 100 101 A S + 0 0 74 25,-0.1 -4,-2.8 -67,-0.0 2,-0.3 -0.842 35.4 173.2-121.6 152.8 -16.0 3.8 -23.5 101 102 A G - 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