==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (PROTEINASE/INHIBITOR) 05-SEP-88 2SNI . COMPND 2 MOLECULE: SUBTILISIN NOVO; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR C.A.MCPHALEN,M.N.G.JAMES . 339 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12771.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 10.0 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 . 2 0.6 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 . 27 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 21.8 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 1 2 1 0 0 0 2 1 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 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 . 9 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 0 124 0, 0.0 79,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 175.4 -9.3 9.6 17.5 2 2 E Q - 0 0 47 77,-0.2 2,-0.4 75,-0.1 79,-0.2 -0.840 360.0-156.5-105.9 144.2 -6.0 7.8 18.3 3 3 E S - 0 0 79 77,-3.2 79,-0.2 -2,-0.4 76,-0.1 -0.957 11.7-139.9-121.9 141.9 -5.3 4.1 17.4 4 4 E V - 0 0 69 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.926 27.0-129.2-101.9 108.7 -2.8 1.8 19.0 5 5 E P >> - 0 0 18 0, 0.0 4,-1.0 0, 0.0 3,-0.6 -0.206 21.3-117.8 -52.7 148.3 -1.1 -0.3 16.3 6 6 E Y H 3> S+ 0 0 62 1,-0.2 4,-2.7 2,-0.2 3,-0.3 0.831 111.8 62.5 -61.4 -37.1 -1.3 -4.0 17.2 7 7 E G H 3> S+ 0 0 0 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.864 99.7 56.4 -54.9 -40.4 2.5 -4.3 17.4 8 8 E V H <4>S+ 0 0 2 -3,-0.6 5,-1.7 1,-0.2 -1,-0.2 0.869 114.7 35.7 -61.9 -42.1 2.5 -1.8 20.2 9 9 E S H ><5S+ 0 0 58 -4,-1.0 3,-0.9 -3,-0.3 -1,-0.2 0.741 107.8 68.0 -84.6 -24.9 0.1 -3.9 22.3 10 10 E Q H 3<5S+ 0 0 31 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.844 104.4 43.0 -62.9 -34.5 1.5 -7.2 21.2 11 11 E I T 3<5S- 0 0 0 -4,-1.5 259,-2.2 -5,-0.2 260,-0.7 0.424 116.8-115.0 -91.8 -0.5 4.8 -6.5 23.0 12 12 E K T X>5 + 0 0 83 -3,-0.9 4,-0.6 257,-0.2 3,-0.5 0.719 66.2 143.5 76.5 26.8 3.0 -5.2 26.1 13 13 E A H >>< + 0 0 0 -5,-1.7 4,-1.7 1,-0.2 3,-1.5 0.863 65.6 63.1 -60.3 -43.4 4.1 -1.5 26.0 14 14 E P H 3> S+ 0 0 45 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.796 92.7 62.8 -54.4 -34.9 0.7 -0.2 27.2 15 15 E A H <> S+ 0 0 22 -3,-0.5 4,-0.7 1,-0.2 -2,-0.2 0.840 108.6 44.4 -58.9 -33.3 1.1 -2.1 30.5 16 16 E L H <<>S+ 0 0 1 -3,-1.5 5,-2.7 -4,-0.6 3,-0.4 0.863 108.0 54.6 -79.1 -42.3 4.1 0.2 31.1 17 17 E H H ><5S+ 0 0 28 -4,-1.7 3,-1.1 1,-0.2 -2,-0.2 0.854 105.6 55.5 -55.4 -42.3 2.5 3.4 30.0 18 18 E S H 3<5S+ 0 0 104 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.804 104.9 51.2 -65.8 -28.1 -0.3 2.8 32.5 19 19 E Q T 3<5S- 0 0 97 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.446 129.4-100.8 -83.8 -5.6 2.3 2.5 35.3 20 20 E G T < 5S+ 0 0 52 -3,-1.1 2,-0.7 -4,-0.3 -3,-0.2 0.562 82.6 129.6 95.3 14.9 3.7 5.8 34.0 21 21 E Y < + 0 0 74 -5,-2.7 -1,-0.2 -8,-0.1 -2,-0.2 -0.904 11.4 146.7-103.5 106.4 6.7 4.6 32.0 22 22 E T S S- 0 0 22 -2,-0.7 65,-2.7 63,-0.1 66,-0.4 0.160 73.9 -91.3-124.3 12.3 6.6 6.2 28.5 23 23 E G > - 0 0 0 210,-0.3 3,-1.6 1,-0.2 66,-0.3 0.719 58.9-179.1 82.8 27.3 10.3 6.5 27.8 24 24 E S T 3 + 0 0 55 1,-0.3 -1,-0.2 64,-0.1 64,-0.2 -0.318 67.6 6.0 -59.7 137.0 10.7 10.1 29.2 25 25 E N T 3 S+ 0 0 149 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.683 93.0 131.5 64.7 21.2 14.2 11.5 28.9 26 26 E V < - 0 0 5 -3,-1.6 63,-3.8 61,-0.2 2,-0.7 -0.926 51.6-141.3-104.6 129.0 15.5 8.5 26.9 27 27 E K E -a 89 0A 68 -2,-0.5 93,-3.0 91,-0.2 94,-2.0 -0.888 21.5-176.8 -97.4 114.7 17.4 9.6 23.8 28 28 E V E -ab 90 121A 0 61,-3.2 63,-2.7 -2,-0.7 2,-0.6 -0.967 13.1-153.9-117.0 123.0 16.8 7.4 20.7 29 29 E A E -ab 91 122A 0 92,-3.0 94,-2.6 -2,-0.5 2,-0.9 -0.851 2.8-156.5 -98.5 120.9 18.5 7.9 17.4 30 30 E V E -ab 92 123A 1 61,-2.8 63,-2.2 -2,-0.6 2,-1.0 -0.884 10.4-158.8 -96.3 101.5 16.7 6.7 14.4 31 31 E I E +ab 93 124A 0 92,-2.5 94,-0.5 -2,-0.9 63,-0.2 -0.795 51.6 89.9 -87.4 102.9 19.5 6.2 11.9 32 32 E D E S-a 94 0A 0 61,-2.6 63,-3.1 -2,-1.0 64,-1.3 -0.639 91.8 -37.8-159.5-148.5 17.6 6.3 8.6 33 33 E S S S- 0 0 2 1,-0.4 28,-0.4 61,-0.2 29,-0.3 0.153 93.5 -91.3 -88.4 14.4 16.2 8.4 5.8 34 34 E G - 0 0 0 59,-0.3 -1,-0.4 -4,-0.2 2,-0.3 -0.383 41.1 -97.6 98.5 179.1 15.4 11.4 8.1 35 35 E I - 0 0 0 22,-1.8 2,-1.5 -2,-0.1 57,-0.1 -0.983 21.9-121.5-141.3 129.3 12.1 12.2 9.9 36 36 E D > - 0 0 20 -2,-0.3 3,-1.8 1,-0.2 23,-0.2 -0.564 29.7-173.2 -70.4 92.9 9.3 14.5 8.8 37 37 E S T 3 S+ 0 0 54 -2,-1.5 7,-0.3 21,-1.0 -1,-0.2 0.577 76.7 69.8 -66.1 -11.4 9.5 16.7 12.0 38 38 E S T 3 + 0 0 89 20,-0.3 -1,-0.3 5,-0.1 -2,-0.1 0.477 69.6 120.9 -84.8 -4.8 6.3 18.5 10.7 39 39 E H X - 0 0 3 -3,-1.8 3,-1.9 1,-0.1 169,-0.0 -0.453 65.1-139.0 -64.7 127.8 4.2 15.5 11.4 40 40 E P T 3 S+ 0 0 62 0, 0.0 -1,-0.1 0, 0.0 39,-0.1 0.715 101.5 51.7 -59.9 -24.0 1.5 16.3 13.9 41 41 E D T 3 S+ 0 0 0 33,-0.0 34,-2.5 36,-0.0 2,-0.3 0.128 102.5 72.2-101.9 17.9 2.0 13.0 15.7 42 42 E L < - 0 0 10 -3,-1.9 2,-0.4 32,-0.2 32,-0.1 -0.970 54.7-163.3-133.6 150.4 5.8 13.3 16.1 43 43 E K - 0 0 137 -2,-0.3 47,-0.6 30,-0.3 2,-0.5 -0.969 15.1-160.5-133.1 105.9 8.1 15.4 18.3 44 44 E V E -c 90 0A 16 -2,-0.4 47,-0.2 -7,-0.3 3,-0.1 -0.818 7.0-164.1 -90.7 127.2 11.7 15.4 17.0 45 45 E A E - 0 0 43 45,-3.6 2,-0.3 -2,-0.5 46,-0.2 0.738 59.5 -66.4 -81.5 -30.5 14.3 16.4 19.6 46 46 E G E +c 91 0A 18 44,-1.1 46,-2.6 11,-0.0 2,-0.3 -0.948 55.1 178.7 169.3-159.6 17.1 17.1 17.1 47 47 E G E -c 92 0A 24 44,-0.3 2,-0.3 -2,-0.3 46,-0.2 -0.903 19.7-121.1 155.4-179.0 19.3 15.2 14.6 48 48 E A E -c 93 0A 19 44,-1.5 46,-1.5 -2,-0.3 2,-0.5 -0.970 17.8-128.6-153.0 147.9 22.0 15.5 12.0 49 49 E S E -c 94 0A 30 6,-0.3 46,-0.2 -2,-0.3 44,-0.1 -0.924 17.3-179.8-106.8 134.3 22.4 14.7 8.3 50 50 E M + 0 0 37 44,-3.4 45,-0.2 -2,-0.5 -1,-0.1 0.359 56.2 102.8-107.4 -1.7 25.2 12.6 6.9 51 51 E V B > -J 54 0B 4 3,-0.5 3,-1.7 43,-0.5 45,-0.1 -0.798 65.5-148.0 -89.6 113.0 24.0 12.8 3.3 52 52 E P T 3 S+ 0 0 94 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.788 94.7 39.8 -47.5 -45.5 26.2 15.3 1.5 53 53 E S T 3 S+ 0 0 103 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.397 114.6 55.9 -88.5 -3.6 23.5 16.5 -0.9 54 54 E E B < +J 51 0B 40 -3,-1.7 -3,-0.5 1,-0.1 -1,-0.2 -0.784 58.0 168.3-137.7 88.9 20.7 16.5 1.6 55 55 E T + 0 0 118 -2,-0.3 -6,-0.3 -3,-0.2 -1,-0.1 0.598 53.6 83.8 -79.2 -17.5 21.5 18.6 4.6 56 56 E N > - 0 0 66 1,-0.1 3,-0.8 -8,-0.1 -8,-0.1 -0.837 50.4-175.3 -95.7 112.0 18.1 18.7 6.3 57 57 E P T 3 S+ 0 0 10 0, 0.0 -22,-1.8 0, 0.0 -1,-0.1 0.561 81.8 67.0 -75.8 -14.6 17.6 15.6 8.5 58 58 E F T 3 S+ 0 0 65 -24,-0.2 -21,-1.0 -22,-0.1 2,-0.5 0.150 84.3 84.5 -93.9 16.9 14.0 16.8 9.2 59 59 E Q < - 0 0 84 -3,-0.8 2,-1.0 -23,-0.2 -23,-0.1 -0.965 62.3-165.9-123.9 104.3 13.0 16.3 5.6 60 60 E D + 0 0 13 -2,-0.5 -26,-0.1 1,-0.1 -24,-0.1 -0.784 16.8 167.3 -97.5 92.7 12.0 12.7 4.8 61 61 E N S S+ 0 0 83 -2,-1.0 -1,-0.1 -28,-0.4 -27,-0.1 0.301 80.2 44.2 -83.3 0.1 11.9 12.4 1.1 62 62 E N S S- 0 0 34 -29,-0.3 -1,-0.2 34,-0.1 -28,-0.1 0.742 90.1-143.9-109.0 -50.3 11.7 8.6 1.3 63 63 E S S > S+ 0 0 16 -30,-0.2 4,-1.9 -29,-0.1 5,-0.1 0.023 75.3 99.7 106.0 -21.6 9.1 8.1 4.1 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.926 81.8 49.6 -59.5 -51.5 10.8 5.0 5.6 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.849 110.2 50.4 -57.0 -43.8 12.4 7.0 8.4 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 142,-0.4 0.873 110.4 50.0 -63.9 -41.3 9.2 8.7 9.3 67 67 E H H X S+ 0 0 0 -4,-1.9 4,-1.2 1,-0.2 141,-0.5 0.946 112.6 46.2 -62.3 -50.5 7.4 5.4 9.5 68 68 E V H X S+ 0 0 0 -4,-2.6 4,-1.6 1,-0.2 3,-0.2 0.865 110.0 54.3 -59.1 -41.2 10.0 3.8 11.7 69 69 E A H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.867 102.8 57.8 -61.3 -40.2 10.1 6.9 14.0 70 70 E G H X S+ 0 0 1 -4,-1.7 4,-2.4 138,-0.3 -1,-0.2 0.827 104.2 51.1 -60.6 -39.1 6.3 6.6 14.5 71 71 E T H < S+ 0 0 6 -4,-1.2 13,-2.8 -3,-0.2 14,-0.3 0.896 113.1 46.5 -66.7 -41.4 6.7 3.0 15.8 72 72 E V H < S- 0 0 0 -4,-1.6 13,-2.5 11,-0.2 -2,-0.2 0.914 138.7 -9.1 -63.5 -51.9 9.3 4.2 18.3 73 73 E A H < + 0 0 5 -4,-2.7 -30,-0.3 10,-0.2 -3,-0.2 0.119 65.3 164.3-149.2 34.6 7.5 7.3 19.6 74 74 E A < - 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