==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/PROTEIN BINDING 24-NOV-03 1V5I . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR W.C.LEE,M.KIKKAWA,S.KOJIMA,K.MIURA,M.TANOKURA . 351 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13128.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 250 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 11.4 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 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 23.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.7 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 2 0 0 0 1 2 0 1 1 1 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 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 . 5 0 1 0 3 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 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 A A 0 0 125 0, 0.0 2,-0.4 0, 0.0 79,-0.2 0.000 360.0 360.0 360.0 155.7 20.3 24.8 34.7 2 2 A Q - 0 0 49 75,-0.2 2,-0.4 77,-0.1 79,-0.2 -0.758 360.0-157.2 -96.9 139.4 17.5 22.5 33.5 3 3 A S - 0 0 73 77,-2.9 79,-0.2 -2,-0.4 76,-0.0 -0.908 11.8-139.0-114.6 141.4 14.0 22.7 34.8 4 4 A V - 0 0 58 -2,-0.4 5,-0.1 77,-0.2 77,-0.1 -0.882 27.2-126.3-100.4 110.7 11.5 19.9 34.8 5 5 A P >> - 0 0 12 0, 0.0 4,-1.3 0, 0.0 3,-1.2 -0.259 20.5-118.1 -54.9 141.5 8.0 21.3 33.8 6 6 A Y H 3> S+ 0 0 72 1,-0.3 4,-2.6 2,-0.2 5,-0.1 0.825 111.4 60.6 -51.5 -36.1 5.4 20.3 36.3 7 7 A G H 3> S+ 0 0 0 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.839 99.4 54.6 -63.0 -35.3 3.4 18.4 33.7 8 8 A V H <4>S+ 0 0 2 -3,-1.2 5,-2.0 1,-0.2 -1,-0.2 0.902 113.7 41.9 -65.3 -40.7 6.3 16.0 33.0 9 9 A S H ><5S+ 0 0 60 -4,-1.3 3,-1.6 3,-0.2 -2,-0.2 0.871 108.1 62.1 -72.9 -36.6 6.4 15.2 36.7 10 10 A Q H 3<5S+ 0 0 34 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.845 105.0 45.1 -59.7 -36.8 2.7 15.0 37.0 11 11 A I T 3<5S- 0 0 0 -4,-1.6 259,-2.0 -5,-0.1 260,-0.7 0.402 116.9-117.1 -88.2 4.5 2.4 12.1 34.5 12 12 A K T <>5 + 0 0 88 -3,-1.6 4,-0.7 257,-0.2 3,-0.3 0.776 66.1 143.9 66.7 34.0 5.2 10.4 36.4 13 13 A A H >>< + 0 0 0 -5,-2.0 4,-1.9 1,-0.2 3,-0.8 0.863 62.3 65.2 -69.4 -37.3 7.7 10.4 33.5 14 14 A P H 3> S+ 0 0 45 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.841 93.6 61.8 -55.6 -33.8 10.8 11.0 35.7 15 15 A A H 34 S+ 0 0 25 -3,-0.3 4,-0.5 1,-0.2 -2,-0.2 0.906 107.8 43.4 -59.6 -40.8 10.3 7.7 37.4 16 16 A L H X<>S+ 0 0 2 -3,-0.8 5,-2.5 -4,-0.7 3,-0.9 0.868 108.6 57.9 -73.1 -36.1 10.8 6.0 34.0 17 17 A H H ><5S+ 0 0 26 -4,-1.9 3,-1.9 1,-0.3 -2,-0.2 0.919 102.9 54.1 -58.4 -43.6 13.8 8.2 33.1 18 18 A S T 3<5S+ 0 0 100 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.697 105.9 53.9 -64.8 -18.9 15.5 7.0 36.2 19 19 A Q T < 5S- 0 0 99 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.393 126.4-100.1 -94.9 1.0 15.0 3.4 35.1 20 20 A G T < 5S+ 0 0 56 -3,-1.9 2,-0.8 -4,-0.3 -3,-0.2 0.537 83.3 128.0 94.2 7.2 16.6 4.1 31.7 21 21 A Y < + 0 0 68 -5,-2.5 -1,-0.2 1,-0.1 -2,-0.2 -0.868 12.9 141.4-102.5 108.6 13.4 4.6 29.7 22 22 A T S S- 0 0 19 -2,-0.8 65,-2.8 63,-0.1 66,-0.6 0.213 76.4 -90.0-130.0 11.6 13.6 7.8 27.8 23 23 A G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.619 60.8 177.8 88.1 14.6 12.0 7.0 24.4 24 24 A S T 3 + 0 0 53 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.238 67.5 5.5 -55.2 133.6 15.2 6.0 22.7 25 25 A N T 3 S+ 0 0 146 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.539 95.5 128.2 70.0 8.4 14.8 4.9 19.1 26 26 A V < - 0 0 6 -3,-2.0 63,-2.9 61,-0.2 2,-0.6 -0.853 53.9-139.6 -97.6 129.2 11.0 5.7 19.1 27 27 A K E -a 89 0A 71 -2,-0.5 93,-2.3 91,-0.2 94,-2.1 -0.796 20.4-175.2 -93.9 118.0 10.0 7.8 16.1 28 28 A V E -ab 90 121A 0 61,-2.8 63,-2.4 -2,-0.6 2,-0.6 -0.954 12.3-153.1-116.7 120.4 7.5 10.6 16.9 29 29 A A E -ab 91 122A 0 92,-3.0 94,-2.7 -2,-0.5 2,-1.0 -0.825 2.5-157.1 -94.1 121.1 6.0 12.7 14.2 30 30 A V E -ab 92 123A 0 61,-2.9 63,-2.0 -2,-0.6 2,-1.1 -0.869 8.8-162.7 -97.9 99.4 4.9 16.2 15.4 31 31 A I E +a 93 0A 0 92,-2.2 94,-0.5 -2,-1.0 63,-0.2 -0.775 51.1 92.0 -86.6 102.2 2.4 17.1 12.7 32 32 A D E S-a 94 0A 0 61,-1.6 63,-2.7 -2,-1.1 64,-1.8 -0.617 93.5 -38.6-160.4-144.6 2.2 20.8 13.4 33 33 A S S S- 0 0 0 1,-0.3 28,-0.5 61,-0.2 29,-0.3 0.216 95.2 -90.2 -89.6 16.0 3.7 24.1 12.3 34 34 A G - 0 0 0 59,-0.3 2,-0.4 -4,-0.3 -1,-0.3 -0.473 41.4 -97.0 102.5-179.9 7.2 22.7 12.0 35 35 A I - 0 0 0 22,-1.9 2,-1.4 -2,-0.2 57,-0.1 -0.983 23.7-120.7-142.0 130.1 10.0 22.5 14.6 36 36 A D > - 0 0 19 -2,-0.4 3,-1.7 1,-0.2 23,-0.2 -0.564 28.8-170.1 -71.4 95.6 12.9 24.8 15.1 37 37 A S T 3 S+ 0 0 54 -2,-1.4 7,-0.3 21,-1.0 -1,-0.2 0.561 77.8 65.0 -65.0 -10.7 15.6 22.3 14.5 38 38 A S T 3 + 0 0 89 20,-0.3 -1,-0.3 5,-0.1 -2,-0.1 0.519 69.5 122.5 -91.8 -5.9 18.3 24.7 15.7 39 39 A H X - 0 0 2 -3,-1.7 3,-2.0 1,-0.2 169,-0.0 -0.350 64.2-136.3 -60.1 129.4 17.0 24.9 19.3 40 40 A P T 3 S+ 0 0 63 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.770 104.1 50.4 -57.3 -26.2 19.7 24.0 21.7 41 41 A D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.3 0.224 105.4 67.0 -99.6 15.9 17.3 21.9 23.7 42 42 A L < - 0 0 8 -3,-2.0 2,-0.4 32,-0.2 32,-0.1 -0.986 55.5-164.0-136.3 145.7 15.9 19.9 20.7 43 43 A K - 0 0 153 -2,-0.3 47,-0.6 30,-0.3 2,-0.5 -0.999 13.7-159.3-126.1 123.7 17.3 17.4 18.3 44 44 A V E -c 90 0A 34 -2,-0.4 47,-0.2 -7,-0.3 3,-0.1 -0.931 8.0-166.7-109.5 125.5 15.3 16.8 15.1 45 45 A A E - 0 0 59 45,-2.6 2,-0.3 -2,-0.5 46,-0.2 0.726 59.7 -61.1 -81.1 -24.8 15.8 13.6 13.2 46 46 A G E +c 91 0A 19 44,-1.1 46,-2.5 11,-0.0 2,-0.3 -0.976 56.6 164.4 168.6-163.5 14.0 14.5 10.0 47 47 A G E -c 92 0A 23 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.943 23.1-120.2 151.4-172.0 10.7 15.5 8.6 48 48 A A E -c 93 0A 21 44,-1.9 46,-1.8 -2,-0.3 2,-0.5 -0.972 17.0-124.6-164.0 151.8 8.9 17.1 5.6 49 49 A S E +c 94 0A 27 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.911 17.3 179.2-110.9 133.8 6.7 20.0 4.8 50 50 A M + 0 0 24 44,-3.7 45,-0.2 -2,-0.5 5,-0.1 0.246 54.8 107.4-108.0 6.6 3.2 19.8 3.3 51 51 A V B > -J 54 0B 4 3,-0.5 3,-1.5 43,-0.5 45,-0.1 -0.803 62.8-149.4 -91.0 112.8 2.7 23.6 3.3 52 52 A P T 3 S+ 0 0 90 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.848 95.1 38.9 -46.5 -47.5 2.9 24.9 -0.3 53 53 A S T 3 S+ 0 0 105 1,-0.2 2,-0.2 -3,-0.1 -2,-0.0 0.461 118.4 49.6 -87.5 -2.7 4.3 28.3 0.7 54 54 A E B < +J 51 0B 32 -3,-1.5 -3,-0.5 1,-0.1 -1,-0.2 -0.677 60.9 168.0-137.3 80.3 6.6 27.1 3.5 55 55 A T + 0 0 114 -3,-0.3 -6,-0.4 -2,-0.2 -1,-0.1 0.530 53.9 86.2 -73.3 -9.1 8.6 24.2 2.2 56 56 A N > - 0 0 56 1,-0.1 3,-1.3 -8,-0.1 -1,-0.1 -0.828 53.3-172.2 -98.8 108.2 11.1 24.0 5.1 57 57 A P T 3 S+ 0 0 11 0, 0.0 -22,-1.9 0, 0.0 -1,-0.1 0.660 83.1 63.4 -71.4 -13.0 9.7 21.9 7.9 58 58 A F T 3 S+ 0 0 65 -24,-0.2 -21,-1.0 -22,-0.1 2,-0.6 0.252 86.7 78.8 -95.8 10.1 12.6 22.9 10.2 59 59 A Q < - 0 0 107 -3,-1.3 2,-1.0 -23,-0.2 -23,-0.1 -0.963 65.8-164.4-119.4 106.7 11.6 26.6 10.2 60 60 A D + 0 0 12 -2,-0.6 -26,-0.2 1,-0.1 -24,-0.1 -0.833 11.2 177.0 -95.5 100.8 8.7 27.0 12.6 61 61 A N S S+ 0 0 94 -2,-1.0 -1,-0.1 -28,-0.5 -27,-0.1 0.407 78.8 43.4 -85.0 1.4 7.3 30.4 11.7 62 62 A N S S- 0 0 53 -29,-0.3 -1,-0.1 34,-0.1 36,-0.1 0.801 92.5-135.3-107.9 -50.5 4.5 30.1 14.3 63 63 A S S > S+ 0 0 19 -30,-0.1 4,-1.9 -29,-0.1 5,-0.2 -0.105 79.7 99.4 114.2 -24.6 6.2 28.7 17.5 64 64 A H H > S+ 0 0 10 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.914 79.9 48.5 -56.5 -52.5 3.4 26.2 18.2 65 65 A G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.856 110.6 51.5 -60.0 -37.6 5.1 23.1 16.7 66 66 A T H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 142,-0.4 0.881 110.3 49.2 -67.9 -38.0 8.4 23.8 18.5 67 67 A H H X S+ 0 0 0 -4,-1.9 4,-1.5 2,-0.2 141,-0.4 0.946 112.7 47.0 -65.7 -47.6 6.5 24.1 21.8 68 68 A V H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 3,-0.4 0.924 111.1 52.8 -59.0 -44.8 4.7 20.9 21.2 69 69 A A H X S+ 0 0 0 -4,-2.5 4,-3.2 1,-0.2 -1,-0.2 0.875 105.1 54.9 -59.7 -40.3 8.0 19.2 20.2 70 70 A G H X S+ 0 0 1 -4,-2.0 4,-2.3 138,-0.3 -1,-0.2 0.836 105.1 52.1 -64.3 -33.7 9.6 20.3 23.4 71 71 A T H < S+ 0 0 5 -4,-1.5 13,-2.6 -3,-0.4 14,-0.2 0.886 114.2 45.0 -69.7 -36.3 7.0 18.7 25.6 72 72 A V H < S- 0 0 0 -4,-1.7 13,-3.0 11,-0.2 -2,-0.2 0.950 139.2 -6.6 -70.7 -48.6 7.5 15.5 23.7 73 73 A A H < + 0 0 3 -4,-3.2 -30,-0.3 10,-0.2 -3,-0.2 0.083 65.0 163.0-146.3 36.1 11.3 15.4 23.7 74 74 A A < - 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