==== 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 COMPLEX (SERINE PROTEINASE/PROSEGMENT) 21-JUN-95 1SPB . COMPND 2 MOLECULE: SUBTILISIN BPN' PROSEGMENT; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR D.T.GALLAGHER,G.L.GILLILAND,L.WANG,P.N.BRYAN . 335 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13162.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 74.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 10.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 12.5 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 . 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 . 34 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 24.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 1 2 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 . 5 1 1 1 3 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 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 7 P E 0 0 168 0, 0.0 44,-0.0 0, 0.0 63,-0.0 0.000 360.0 360.0 360.0 -84.6 24.2 -9.3 22.5 2 8 P K + 0 0 86 42,-0.1 43,-2.3 63,-0.1 2,-0.4 0.737 360.0 86.4 -99.5 -28.0 26.4 -6.8 24.4 3 9 P K E +A 44 0A 105 41,-0.2 62,-2.3 62,-0.1 2,-0.3 -0.545 54.2 153.0 -89.3 118.9 25.6 -3.4 22.7 4 10 P Y E -AB 43 64A 34 39,-1.7 39,-3.0 -2,-0.4 2,-0.5 -0.943 40.7-131.1-139.2 161.3 22.5 -1.6 24.2 5 11 P I E -AB 42 63A 0 58,-3.5 58,-2.3 -2,-0.3 2,-0.6 -0.996 21.2-149.5-122.7 121.5 21.1 1.9 24.6 6 12 P V E -AB 41 62A 0 35,-4.0 35,-2.1 -2,-0.5 2,-0.6 -0.873 9.1-151.4 -96.6 115.9 19.9 2.7 28.2 7 13 P G E -AB 40 61A 0 54,-3.1 53,-3.6 -2,-0.6 54,-1.2 -0.784 15.5-142.7 -87.7 127.7 17.0 5.2 28.2 8 14 P F E - B 0 59A 12 31,-4.0 2,-0.5 -2,-0.6 51,-0.2 -0.275 7.6-136.1 -94.8 150.0 16.7 7.4 31.4 9 15 P K > - 0 0 49 49,-2.0 5,-4.7 1,-0.2 -1,-0.0 -0.911 19.7-172.7 -88.6 133.4 13.8 8.7 33.4 10 16 P Q T 5S+ 0 0 113 -2,-0.5 3,-0.4 3,-0.3 -1,-0.2 0.833 83.4 12.8 -99.4 -61.0 14.4 12.4 34.2 11 17 P T T 5S+ 0 0 141 1,-0.2 4,-0.1 2,-0.1 -2,-0.0 0.575 132.4 52.9 -92.5 -0.4 11.5 13.5 36.7 12 18 P M T 5S- 0 0 132 2,-0.1 -1,-0.2 46,-0.1 47,-0.1 0.617 140.2 -52.8 -82.9 -21.9 10.7 9.8 37.1 13 19 P S T 5S+ 0 0 40 -3,-0.4 2,-0.4 1,-0.2 -3,-0.3 0.495 95.7 56.9-173.2 -56.3 14.5 9.5 37.9 14 20 P T < + 0 0 3 -5,-4.7 -1,-0.2 44,-0.2 -2,-0.1 -0.972 26.3 149.6-128.4 141.7 18.0 10.4 36.5 15 21 P M + 0 0 118 -2,-0.4 -1,-0.1 1,-0.1 -7,-0.1 0.648 46.7 78.2-130.8 -67.6 19.8 13.5 35.4 16 22 P S > - 0 0 68 1,-0.1 4,-4.0 4,-0.1 5,-0.2 -0.149 66.5-132.1 -62.5 147.8 23.7 13.8 35.8 17 23 P A H > S+ 0 0 60 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.958 116.6 50.5 -60.7 -33.4 26.3 12.2 33.5 18 24 P A H > S+ 0 0 73 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.843 113.3 43.6 -75.5 -31.9 27.9 11.0 36.7 19 25 P K H > S+ 0 0 103 2,-0.2 4,-3.1 3,-0.2 -2,-0.2 0.918 112.6 52.9 -73.7 -44.0 24.5 9.6 37.9 20 26 P K H X S+ 0 0 24 -4,-4.0 4,-1.6 2,-0.2 -2,-0.2 0.949 111.9 46.2 -54.0 -41.2 23.8 8.1 34.5 21 27 P K H X S+ 0 0 114 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.870 113.4 47.7 -69.5 -44.9 27.2 6.3 34.6 22 28 P D H X S+ 0 0 63 -4,-1.7 4,-2.8 2,-0.2 5,-0.2 0.940 105.3 58.6 -69.8 -45.4 26.7 5.1 38.2 23 29 P V H X S+ 0 0 6 -4,-3.1 4,-0.5 1,-0.2 -2,-0.2 0.896 114.2 40.4 -49.0 -35.0 23.1 3.8 37.4 24 30 P I H ><>S+ 0 0 0 -4,-1.6 5,-2.4 1,-0.2 3,-1.1 0.879 116.4 45.9 -79.0 -61.9 24.9 1.6 34.7 25 31 P S H ><5S+ 0 0 59 -4,-2.7 3,-1.5 3,-0.2 -1,-0.2 0.739 102.4 66.7 -57.3 -26.4 28.0 0.5 36.7 26 32 P E H 3<5S+ 0 0 125 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.820 106.6 41.7 -61.1 -31.4 25.8 -0.3 39.7 27 33 P K T <<5S- 0 0 62 -3,-1.1 -1,-0.3 -4,-0.5 26,-0.2 0.040 129.1 -95.3-109.0 24.1 24.3 -3.1 37.6 28 34 P G T < 5S+ 0 0 53 -3,-1.5 18,-0.3 1,-0.2 -3,-0.2 0.653 80.6 140.7 74.2 18.4 27.7 -4.2 36.1 29 35 P G < - 0 0 8 -5,-2.4 2,-0.4 -6,-0.1 -1,-0.2 -0.455 47.8-139.4 -86.1 163.4 27.2 -2.2 32.9 30 36 P K E -C 44 0A 139 14,-2.0 14,-2.7 -2,-0.1 -9,-0.0 -0.925 20.8-135.5-133.0 98.3 29.9 -0.2 31.1 31 37 P V E +C 43 0A 30 -2,-0.4 12,-0.3 12,-0.3 3,-0.1 -0.254 25.4 177.3 -48.4 126.3 28.7 3.2 29.9 32 38 P Q E - 0 0 102 10,-3.8 2,-0.4 1,-0.2 11,-0.2 0.789 60.8 -0.8-100.2 -69.9 29.8 4.0 26.3 33 39 P K E -C 42 0A 91 9,-0.5 9,-2.4 2,-0.0 2,-0.7 -0.987 58.8-147.9-139.8 117.0 28.5 7.4 25.1 34 40 P Q E -C 41 0A 47 -2,-0.4 7,-0.2 7,-0.2 2,-0.1 -0.820 28.6-125.5 -87.7 111.8 26.3 9.6 27.0 35 41 P F - 0 0 16 5,-2.2 5,-0.1 -2,-0.7 135,-0.0 -0.357 6.5-144.1 -63.3 139.4 23.9 11.5 24.7 36 42 P K S S+ 0 0 126 -2,-0.1 -1,-0.1 3,-0.1 3,-0.0 0.859 92.9 6.5 -75.4 -40.9 23.7 15.3 24.6 37 43 P Y S S+ 0 0 87 1,-0.0 2,-0.3 3,-0.0 -2,-0.1 0.681 114.3 77.9-118.3 -39.8 20.0 15.8 23.9 38 44 P V S S- 0 0 8 1,-0.1 2,-2.5 2,-0.1 -3,-0.2 -0.571 84.2-126.0 -77.1 128.3 18.5 12.3 24.0 39 45 P D S S+ 0 0 20 -2,-0.3 -31,-4.0 -31,-0.1 2,-0.3 -0.271 79.4 85.4 -78.8 64.8 18.0 11.1 27.7 40 46 P A E -A 7 0A 1 -2,-2.5 -5,-2.2 -33,-0.3 2,-0.3 -0.946 57.8-149.9-159.9 162.5 20.0 7.9 27.0 41 47 P A E -AC 6 34A 0 -35,-2.1 -35,-4.0 -2,-0.3 -7,-0.2 -0.985 24.3-117.6-144.0 146.8 23.4 6.3 26.8 42 48 P S E -AC 5 33A 6 -9,-2.4 -10,-3.8 -2,-0.3 -9,-0.5 -0.487 43.8-178.4 -76.7 133.1 25.1 3.5 24.9 43 49 P A E -AC 4 31A 3 -39,-3.0 -39,-1.7 -12,-0.3 2,-0.7 -0.994 34.8-126.2-141.5 151.6 26.3 0.7 27.3 44 50 P T E +AC 3 30A 49 -14,-2.7 -14,-2.0 -2,-0.3 2,-0.4 -0.890 44.1 174.5 -95.5 110.6 28.0 -2.6 27.4 45 51 P L - 0 0 0 -43,-2.3 2,-0.2 -2,-0.7 -16,-0.1 -0.985 26.4-150.4-129.1 130.0 25.7 -5.0 29.2 46 52 P N > - 0 0 65 -2,-0.4 4,-2.4 -18,-0.3 5,-0.2 -0.479 48.3 -90.8 -77.8 172.0 25.7 -8.7 29.9 47 53 P E H > S+ 0 0 186 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.825 129.6 52.2 -55.9 -28.5 22.3 -10.5 30.3 48 54 P K H > S+ 0 0 141 2,-0.2 4,-3.3 3,-0.2 -1,-0.2 0.953 107.7 49.8 -74.3 -52.6 22.3 -9.8 34.0 49 55 P A H > S+ 0 0 0 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.916 109.3 53.2 -56.7 -35.9 22.9 -6.0 33.5 50 56 P V H X S+ 0 0 13 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.908 115.1 39.8 -66.4 -53.4 19.9 -6.0 30.9 51 57 P K H X S+ 0 0 148 -4,-1.9 4,-1.2 2,-0.2 -2,-0.2 0.907 119.3 45.7 -67.2 -38.0 17.5 -7.6 33.5 52 58 P E H X S+ 0 0 57 -4,-3.3 4,-0.8 1,-0.2 3,-0.5 0.948 116.2 46.4 -65.6 -45.5 18.8 -5.6 36.5 53 59 P L H >< S+ 0 0 0 -4,-3.0 3,-0.5 1,-0.2 -2,-0.2 0.857 105.1 60.8 -64.8 -36.5 18.8 -2.4 34.5 54 60 P K H 3< S+ 0 0 122 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.839 109.5 43.4 -61.8 -32.4 15.3 -3.1 33.1 55 61 P K H 3< S+ 0 0 159 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.605 86.4 116.6 -90.1 -10.2 14.0 -3.1 36.8 56 62 P D X< - 0 0 20 -4,-0.8 3,-1.8 -3,-0.5 -3,-0.0 -0.344 66.7-134.0 -65.3 133.1 15.9 0.0 38.0 57 63 P P T 3 S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 -43,-0.1 0.690 106.0 54.7 -59.1 -18.1 13.7 3.0 39.0 58 64 P S T 3 S+ 0 0 16 -45,-0.1 -49,-2.0 -5,-0.1 2,-0.5 0.399 92.8 89.3 -91.9 -9.6 15.9 5.3 37.0 59 65 P V E < +B 8 0A 9 -3,-1.8 -51,-0.2 -51,-0.2 3,-0.1 -0.875 41.9 177.2-106.0 130.7 15.6 3.4 33.7 60 66 P A E S- 0 0 60 -53,-3.6 2,-0.3 -2,-0.5 -52,-0.2 0.791 73.4 -6.5 -95.4 -39.1 12.9 4.0 31.1 61 67 P Y E -B 7 0A 58 -54,-1.2 -54,-3.1 2,-0.1 2,-0.4 -0.993 45.8-157.5-159.2 151.5 14.1 1.5 28.5 62 68 P V E +B 6 0A 15 -2,-0.3 2,-0.3 -56,-0.2 -56,-0.2 -0.957 32.1 166.1-138.3 115.6 17.0 -0.9 27.8 63 69 P E E -B 5 0A 35 -58,-2.3 -58,-3.5 -2,-0.4 -2,-0.1 -0.968 39.2 -95.2-132.9 151.2 17.2 -1.6 24.0 64 70 P E E -B 4 0A 92 -2,-0.3 2,-1.5 -60,-0.3 -60,-0.3 -0.218 33.6-118.9 -68.7 138.7 19.8 -3.2 21.7 65 71 P D - 0 0 12 -62,-2.3 -1,-0.1 -22,-0.1 -61,-0.1 -0.611 44.8-152.1 -80.9 86.4 22.1 -0.9 19.9 66 72 P H - 0 0 40 -2,-1.5 99,-1.8 126,-0.2 2,-0.5 0.332 8.6-112.8 -57.9 159.7 21.1 -2.0 16.4 67 73 P V E -D 164 0B 86 97,-0.2 2,-0.3 98,-0.1 97,-0.2 -0.945 27.5-168.0-107.1 128.8 23.1 -2.0 13.1 68 74 P A E -D 163 0B 0 95,-3.1 95,-1.9 -2,-0.5 2,-0.3 -0.729 4.2-163.7-112.2 149.4 22.2 0.3 10.3 69 75 P H E -DE 162 188B 74 119,-2.3 119,-1.7 -2,-0.3 93,-0.3 -0.979 28.8 -95.3-129.5 160.8 23.6 0.1 6.8 70 76 P A E E 0 187B 11 91,-2.7 117,-0.3 -2,-0.3 32,-0.1 -0.462 360.0 360.0 -78.3 129.9 23.8 2.4 3.7 71 77 P Y 0 0 9 115,-2.4 211,-1.5 -2,-0.2 212,-0.4 -0.012 360.0 360.0 -82.2 360.0 21.0 1.9 1.2 72 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 73 3 S S 0 0 168 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -57.0 27.9 16.0 -17.2 74 4 S V - 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