==== 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 SERINE PROTEASE 17-FEB-98 1SUE . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR D.T.GALLAGHER,P.BRYAN,Q.PAN,G.L.GILLILAND . 266 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9723.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 193 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 13.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 5.3 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 . 1 0.4 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 . 1 0.4 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 . 22 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 25.2 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 2 1 1 0 0 0 1 0 2 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 3 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 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 0 152 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-114.2 -4.8 10.0 11.2 2 2 A K - 0 0 133 197,-0.0 2,-0.3 2,-0.0 203,-0.1 -0.933 360.0-141.9-159.8 179.0 -2.6 11.2 14.2 3 3 A a - 0 0 35 -2,-0.3 2,-0.3 203,-0.0 196,-0.1 -0.972 1.5-158.9-149.6 163.7 -1.2 10.5 17.7 4 4 A V - 0 0 86 -2,-0.3 194,-0.1 194,-0.1 193,-0.1 -0.996 38.5 -94.8-147.4 138.8 -0.2 12.0 21.0 5 5 A S >> - 0 0 5 192,-0.4 3,-1.4 -2,-0.3 4,-0.6 -0.186 17.5-137.4 -59.6 144.3 2.1 10.7 23.7 6 6 A Y H 3> S+ 0 0 71 1,-0.3 4,-2.1 2,-0.2 3,-0.3 0.749 102.3 76.6 -67.5 -19.8 0.7 8.8 26.4 7 7 A G H 3> S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.747 77.0 68.7 -67.9 -25.0 3.1 10.9 28.4 8 8 A V H <4>S+ 0 0 8 -3,-1.4 5,-2.0 2,-0.2 4,-0.3 0.951 109.2 36.1 -61.2 -46.5 0.8 14.0 28.2 9 9 A S H ><5S+ 0 0 79 -4,-0.6 3,-1.5 -3,-0.3 -2,-0.2 0.914 110.8 62.8 -74.8 -28.6 -1.7 12.3 30.5 10 10 A Q H 3<5S+ 0 0 27 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.901 106.8 43.8 -62.2 -37.8 1.0 10.6 32.5 11 11 A I T 3<5S- 0 0 0 -4,-1.9 250,-2.3 -3,-0.2 251,-0.7 0.416 117.8-113.3 -90.8 6.2 2.4 14.0 33.6 12 12 A K T X>5 + 0 0 84 -3,-1.5 4,-0.7 -4,-0.3 3,-0.6 0.715 68.8 141.8 73.7 28.1 -1.1 15.3 34.3 13 13 A A H >>< + 0 0 0 -5,-2.0 4,-2.6 1,-0.2 3,-1.0 0.864 59.5 67.8 -68.0 -31.7 -1.1 17.9 31.6 14 14 A P H 3> S+ 0 0 49 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.820 92.6 60.6 -61.4 -31.2 -4.8 17.3 30.7 15 15 A A H <> S+ 0 0 22 -3,-0.6 4,-0.7 1,-0.2 -2,-0.2 0.848 109.9 42.1 -61.0 -38.8 -5.9 18.7 34.0 16 16 A L H X<>S+ 0 0 0 -3,-1.0 5,-3.1 -4,-0.7 3,-0.5 0.872 111.5 53.0 -76.5 -41.1 -4.3 22.0 33.1 17 17 A H H ><5S+ 0 0 48 -4,-2.6 3,-2.2 1,-0.2 -2,-0.2 0.927 107.0 53.6 -57.4 -45.0 -5.4 22.0 29.7 18 18 A S H 3<5S+ 0 0 100 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.743 105.5 54.1 -63.5 -20.6 -8.9 21.5 31.0 19 19 A Q T <<5S- 0 0 99 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.260 127.5 -99.3 -94.4 6.8 -8.5 24.5 33.1 20 20 A G T < 5S+ 0 0 56 -3,-2.2 2,-0.7 1,-0.2 -3,-0.2 0.699 84.1 127.4 83.8 19.4 -7.5 26.6 30.1 21 21 A Y < + 0 0 70 -5,-3.1 -1,-0.2 1,-0.1 -2,-0.2 -0.907 14.4 143.8-111.8 115.2 -3.7 26.5 30.6 22 22 A T S S- 0 0 27 -2,-0.7 56,-2.8 54,-0.1 57,-0.5 0.156 75.7 -85.7-133.6 14.1 -2.0 25.3 27.4 23 23 A G > + 0 0 0 201,-0.3 3,-1.8 1,-0.2 57,-0.4 0.638 64.5 172.6 93.5 10.3 1.2 27.3 27.2 24 24 A S T 3 + 0 0 50 1,-0.3 -1,-0.2 55,-0.2 55,-0.2 -0.310 67.3 8.5 -59.5 137.3 -0.2 30.3 25.5 25 25 A N T 3 S+ 0 0 150 53,-0.7 2,-0.5 1,-0.3 -1,-0.3 0.697 96.3 125.4 67.5 20.4 2.2 33.2 25.2 26 26 A V < - 0 0 7 -3,-1.8 54,-2.9 52,-0.3 2,-0.6 -0.950 53.0-144.3-108.6 133.2 5.1 31.1 26.4 27 27 A K E -a 80 0A 70 -2,-0.5 85,-2.0 82,-0.2 84,-1.8 -0.812 18.2-174.7 -99.2 122.1 8.2 31.1 24.1 28 28 A V E -ab 81 112A 0 52,-2.7 54,-2.5 -2,-0.6 2,-0.6 -0.940 13.8-150.4-118.1 124.1 10.0 27.7 24.0 29 29 A A E -ab 82 113A 0 83,-3.0 85,-2.6 -2,-0.5 2,-1.0 -0.829 4.3-154.3 -94.7 126.7 13.2 27.3 22.1 30 30 A V E -ab 83 114A 0 52,-2.9 54,-2.0 -2,-0.6 2,-0.9 -0.860 10.2-162.4-100.5 98.2 13.7 23.8 20.8 31 31 A I E +ab 84 115A 0 83,-2.4 85,-0.6 -2,-1.0 2,-0.2 -0.738 51.1 84.7 -81.8 102.8 17.5 23.6 20.5 32 32 A D E S-a 85 0A 0 52,-2.5 54,-2.5 -2,-0.9 55,-1.3 -0.746 93.7 -31.4-168.2-148.3 17.9 20.7 18.2 33 33 A S S S- 0 0 1 1,-0.3 29,-0.4 -2,-0.2 28,-0.3 0.206 95.2 -90.7 -82.5 20.5 18.0 19.5 14.6 34 34 A G - 0 0 0 50,-0.3 2,-0.4 -4,-0.3 -1,-0.3 -0.504 41.6 -98.9 97.9 178.6 15.5 22.1 13.4 35 35 A I - 0 0 0 22,-2.2 2,-1.8 -2,-0.2 3,-0.1 -0.959 18.8-128.4-140.5 124.6 11.8 21.8 13.2 36 36 A D > - 0 0 15 -2,-0.4 3,-1.6 1,-0.2 23,-0.2 -0.517 26.3-176.3 -74.6 97.2 9.8 21.0 10.1 37 37 A S T 3 S+ 0 0 50 -2,-1.8 -1,-0.2 21,-1.0 7,-0.2 0.648 71.7 79.0 -68.7 -7.8 7.3 24.0 10.4 38 38 A S T 3 + 0 0 89 20,-0.5 -1,-0.3 -3,-0.1 -2,-0.1 0.748 66.1 111.4 -71.1 -20.1 5.5 22.6 7.3 39 39 A H S X S- 0 0 2 -3,-1.6 3,-2.1 1,-0.2 160,-0.0 -0.379 72.3-136.9 -58.1 125.4 3.8 20.1 9.6 40 40 A P T 3 S+ 0 0 74 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.775 101.9 50.5 -53.2 -32.3 0.2 20.9 9.8 41 41 A D T 3 S+ 0 0 52 1,-0.1 2,-0.5 2,-0.0 -2,-0.1 0.480 101.2 70.4 -93.9 8.4 0.2 20.3 13.4 42 42 A L < - 0 0 1 -3,-2.1 2,-0.6 -5,-0.2 28,-0.1 -0.953 56.8-166.8-124.0 131.3 3.2 22.4 14.3 43 43 A N - 0 0 123 -2,-0.5 38,-0.8 36,-0.2 2,-0.7 -0.965 7.7-161.1-119.8 125.7 3.4 26.1 14.3 44 44 A V E -c 81 0A 30 -2,-0.6 38,-0.2 -7,-0.2 36,-0.1 -0.866 7.4-167.5-105.7 116.5 6.7 27.6 14.5 45 45 A A E - 0 0 58 36,-2.1 2,-0.3 -2,-0.7 37,-0.2 0.703 62.7 -46.4 -77.8 -19.5 7.0 31.2 15.6 46 46 A G E +c 82 0A 19 35,-0.7 37,-2.8 11,-0.1 2,-0.3 -0.964 61.4 156.5 174.3-167.7 10.6 31.9 14.7 47 47 A G E -c 83 0A 20 35,-0.3 2,-0.3 -2,-0.3 37,-0.3 -0.936 25.1-121.6 151.1-172.1 14.0 30.4 15.1 48 48 A A E -c 84 0A 16 35,-2.2 37,-2.1 -2,-0.3 2,-0.4 -0.957 11.5-131.7-164.9 151.5 17.5 30.3 13.8 49 49 A S E +c 85 0A 28 6,-0.3 37,-0.2 -2,-0.3 35,-0.1 -0.890 17.4 175.8-112.7 136.0 20.1 27.9 12.3 50 50 A F + 0 0 56 35,-3.1 36,-0.1 -2,-0.4 5,-0.1 0.256 53.9 105.9-116.9 6.4 23.6 27.8 13.6 51 51 A V B > -J 54 0B 4 3,-0.6 3,-2.2 34,-0.4 36,-0.1 -0.866 65.7-149.2 -88.6 106.4 24.6 24.7 11.4 52 52 A P T 3 S+ 0 0 91 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.797 92.2 47.5 -50.8 -27.7 26.6 26.4 8.8 53 53 A S T 3 S+ 0 0 104 1,-0.2 2,-0.4 -3,-0.1 -2,-0.0 0.496 110.6 52.5 -94.9 -2.4 25.6 23.8 6.2 54 54 A E B < +J 51 0B 34 -3,-2.2 -3,-0.6 1,-0.1 -1,-0.2 -0.905 60.7 174.1-135.4 99.7 22.0 23.9 6.9 55 55 A T + 0 0 123 -2,-0.4 -6,-0.3 -3,-0.1 -1,-0.1 0.665 59.0 78.5 -82.1 -17.7 20.7 27.5 6.8 56 56 A N > - 0 0 67 1,-0.1 3,-1.5 -8,-0.1 -1,-0.1 -0.786 50.8-175.8 -95.7 108.0 17.0 26.7 7.2 57 57 A P T 3 S+ 0 0 11 0, 0.0 -22,-2.2 0, 0.0 -1,-0.1 0.626 83.7 68.1 -75.2 -7.8 16.0 26.0 10.8 58 58 A F T 3 S+ 0 0 68 -24,-0.2 -21,-1.0 -22,-0.1 2,-0.5 0.347 88.7 72.3 -89.1 3.6 12.6 25.3 9.5 59 59 A Q < - 0 0 99 -3,-1.5 2,-0.6 -23,-0.2 -23,-0.2 -0.968 65.9-164.0-114.6 128.5 13.7 22.3 7.7 60 60 A D + 0 0 8 -2,-0.5 -26,-0.1 -26,-0.2 -24,-0.1 -0.811 12.9 174.0-121.6 104.2 14.5 19.2 9.7 61 61 A N S S+ 0 0 79 -2,-0.6 -1,-0.1 -28,-0.3 -27,-0.1 0.463 82.1 44.6 -82.3 -6.8 16.5 16.6 7.9 62 62 A N S S- 0 0 47 -29,-0.4 -1,-0.2 25,-0.1 -2,-0.1 0.822 92.8-138.1-103.5 -39.1 17.0 14.4 10.7 63 63 A S S > S+ 0 0 20 -30,-0.2 4,-1.9 137,-0.1 5,-0.3 0.051 74.8 108.6 98.4 -18.7 13.4 14.4 12.3 64 64 A H H > S+ 0 0 37 1,-0.2 4,-2.4 2,-0.2 3,-0.4 0.966 79.6 40.8 -52.5 -58.0 14.9 14.6 15.8 65 65 A G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.834 111.4 56.1 -63.4 -32.6 13.8 18.2 16.4 66 66 A T H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 133,-0.3 0.891 110.2 46.0 -65.1 -40.5 10.4 17.9 14.8 67 67 A H H X S+ 0 0 0 -4,-1.9 4,-1.9 -3,-0.4 132,-0.3 0.941 113.8 48.1 -66.2 -48.1 9.5 15.0 17.1 68 68 A V H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 5,-0.2 0.942 112.7 48.4 -57.5 -46.7 10.8 16.8 20.1 69 69 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.3 5,-0.3 0.943 105.8 58.1 -62.3 -42.2 8.9 19.9 19.2 70 70 A G H X S+ 0 0 6 -4,-2.8 4,-2.3 129,-0.3 -1,-0.3 0.869 105.6 51.5 -56.0 -36.0 5.8 17.9 18.6 71 71 A T H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.925 105.6 52.5 -70.1 -39.1 6.1 16.7 22.2 72 72 A V H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.941 112.9 46.6 -59.9 -44.6 6.4 20.1 23.7 73 73 A L H < S+ 0 0 19 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.913 106.5 58.2 -65.0 -34.7 3.2 21.1 21.8 74 74 A A H < S+ 0 0 19 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.960 115.4 35.7 -59.9 -44.0 1.5 18.0 22.9 75 84 A V H < S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.827 137.0 22.4 -74.8 -37.2 2.0 19.0 26.4 76 85 A A S >< S+ 0 0 0 -4,-2.8 3,-2.2 -5,-0.2 -1,-0.2 -0.663 71.1 179.4-134.7 74.5 1.6 22.8 25.8 77 86 A P T 3 S+ 0 0 68 0, 0.0 -54,-0.2 0, 0.0 -4,-0.1 0.731 78.5 50.1 -52.9 -24.8 -0.4 23.0 22.6 78 87 A S T 3 S+ 0 0 49 -56,-2.8 -53,-0.7 -5,-0.1 -52,-0.3 0.344 82.6 122.1-100.1 8.9 -0.5 26.9 22.7 79 88 A A < - 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