==== 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 PROTEINASE 13-MAY-88 1SBC . COMPND 2 MOLECULE: SUBTILISIN CARLSBERG; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR D.J.NEIDHART,G.A.PETSKO . 274 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9981.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 195 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 13.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 5.1 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 . 2 0.7 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 . 28 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 23.7 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 1 1 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 1 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 . 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 0 116 0, 0.0 78,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -68.5 90.9 58.7 81.8 2 2 A Q B -a 79 0A 50 76,-0.3 2,-0.3 74,-0.1 78,-0.2 -0.837 360.0-147.4-105.7 144.0 91.6 60.5 78.5 3 3 A T - 0 0 74 76,-3.0 75,-0.1 -2,-0.4 78,-0.0 -0.816 3.8-144.6-108.7 150.7 91.3 58.7 75.2 4 4 A V - 0 0 69 -2,-0.3 76,-0.1 76,-0.1 78,-0.1 -0.888 22.5-128.9-120.5 95.7 93.5 59.6 72.1 5 5 A P > - 0 0 17 0, 0.0 3,-2.5 0, 0.0 199,-0.1 -0.197 27.6-113.1 -44.4 131.0 91.5 59.2 68.9 6 6 A Y T 3> S+ 0 0 68 1,-0.3 4,-1.0 2,-0.1 198,-0.1 0.541 111.0 71.4 -48.1 -9.8 93.6 57.0 66.6 7 7 A G H 3> S+ 0 0 1 2,-0.2 4,-1.8 3,-0.1 -1,-0.3 0.765 82.8 60.6 -85.1 -26.4 93.9 60.1 64.5 8 8 A I H <4>S+ 0 0 6 -3,-2.5 5,-2.8 2,-0.2 6,-0.7 0.950 113.8 38.1 -69.5 -43.4 96.3 62.3 66.6 9 9 A P H >45S+ 0 0 50 0, 0.0 3,-1.9 0, 0.0 -1,-0.2 0.888 108.6 64.9 -68.3 -40.1 99.1 59.8 66.5 10 10 A L H 3<5S+ 0 0 39 -4,-1.0 -2,-0.2 1,-0.3 -3,-0.1 0.906 112.0 34.8 -50.2 -51.3 98.2 58.9 62.8 11 11 A I T 3<5S- 0 0 0 -4,-1.8 258,-2.0 257,-0.1 259,-0.4 0.272 112.8-119.4 -86.8 8.9 99.2 62.4 61.7 12 12 A K T X 5 + 0 0 74 -3,-1.9 3,-0.6 256,-0.2 4,-0.2 0.799 68.6 140.9 55.6 38.9 102.0 62.6 64.3 13 13 A A T >>< + 0 0 0 -5,-2.8 3,-1.5 1,-0.2 4,-1.3 0.836 65.7 61.0 -69.2 -40.7 100.2 65.6 65.9 14 14 A D H 3> S+ 0 0 56 -6,-0.7 4,-1.3 1,-0.3 -1,-0.2 0.542 94.7 61.2 -66.4 -12.2 101.2 64.3 69.3 15 15 A K H <> S+ 0 0 91 -3,-0.6 4,-0.8 2,-0.2 -1,-0.3 0.542 105.2 47.6 -91.8 -13.6 104.9 64.5 68.5 16 16 A V H <>>S+ 0 0 0 -3,-1.5 5,-2.7 -4,-0.2 4,-0.8 0.689 107.6 56.7 -90.3 -34.4 104.6 68.2 68.0 17 17 A Q H ><5S+ 0 0 26 -4,-1.3 3,-1.1 3,-0.2 -2,-0.2 0.944 103.4 54.0 -62.9 -51.6 102.7 68.3 71.3 18 18 A A H 3<5S+ 0 0 88 -4,-1.3 -2,-0.2 1,-0.3 -1,-0.2 0.904 105.4 52.1 -50.7 -51.4 105.7 66.7 72.9 19 19 A Q H 3<5S- 0 0 97 -4,-0.8 -1,-0.3 2,-0.1 -2,-0.2 0.791 128.1-106.0 -56.5 -28.7 108.0 69.4 71.6 20 20 A G T <<5S+ 0 0 44 -3,-1.1 2,-0.6 -4,-0.8 -3,-0.2 0.709 77.2 130.5 107.0 26.8 105.4 71.8 73.1 21 21 A F < + 0 0 63 -5,-2.7 -1,-0.2 1,-0.1 -2,-0.1 -0.934 9.2 145.3-118.6 116.5 103.5 73.2 70.2 22 22 A K S S- 0 0 48 -2,-0.6 64,-2.4 62,-0.1 65,-0.6 0.026 74.6 -89.4-135.3 23.1 99.7 73.0 70.7 23 23 A G > + 0 0 0 209,-0.3 3,-2.8 208,-0.2 65,-0.4 0.598 56.8 177.7 73.9 15.3 98.5 76.1 69.0 24 24 A A T 3 S+ 0 0 60 1,-0.3 63,-0.2 63,-0.2 -1,-0.2 -0.193 76.2 13.9 -49.2 137.9 98.6 78.6 72.0 25 25 A N T 3 S+ 0 0 148 61,-0.6 2,-0.5 1,-0.2 -1,-0.3 0.537 96.8 129.0 71.8 5.6 97.6 82.0 70.6 26 26 A V < - 0 0 6 -3,-2.8 62,-4.0 -4,-0.1 2,-0.8 -0.847 51.3-143.9 -98.7 124.2 96.2 80.5 67.3 27 27 A K E -b 88 0B 48 -2,-0.5 93,-2.3 60,-0.2 2,-0.5 -0.813 18.6-174.7 -93.4 103.9 92.7 81.5 66.4 28 28 A V E -bc 89 120B 0 60,-2.2 62,-2.6 -2,-0.8 2,-0.5 -0.880 9.1-160.9-107.3 130.1 90.6 78.8 64.8 29 29 A A E -bc 90 121B 0 91,-4.4 93,-3.0 -2,-0.5 2,-0.6 -0.916 2.5-161.3-106.6 128.2 87.1 79.4 63.4 30 30 A V E -bc 91 122B 2 60,-1.7 62,-2.0 -2,-0.5 2,-1.1 -0.970 5.6-157.3-113.0 112.7 84.9 76.4 62.9 31 31 A L E +b 92 0B 0 91,-2.5 93,-0.5 -2,-0.6 2,-0.2 -0.777 50.4 107.9 -92.7 90.3 82.0 77.3 60.5 32 32 A D E S-b 93 0B 1 -2,-1.1 62,-2.9 60,-1.1 63,-1.3 -0.603 87.6 -55.8-142.2-158.0 79.5 74.6 61.5 33 33 A T S S- 0 0 2 1,-0.3 27,-0.5 61,-0.2 2,-0.2 0.479 93.6 -93.5 -72.4 -9.5 76.2 73.8 63.2 34 34 A G - 0 0 0 58,-0.2 2,-0.3 25,-0.1 -1,-0.3 -0.669 38.4 -93.9 121.9-174.3 77.7 75.4 66.4 35 35 A I - 0 0 1 23,-0.2 2,-1.9 -2,-0.2 56,-0.1 -0.970 25.2-118.7-144.0 125.7 79.6 74.1 69.5 36 36 A Q > - 0 0 14 -2,-0.3 3,-2.6 1,-0.2 22,-0.2 -0.510 31.6-168.5 -66.2 84.2 78.2 73.0 72.9 37 37 A A T 3 S+ 0 0 31 -2,-1.9 7,-0.3 20,-1.1 -1,-0.2 0.604 80.4 61.4 -52.6 -17.4 80.1 75.6 74.7 38 38 A S T 3 S+ 0 0 87 19,-0.3 -1,-0.3 5,-0.1 -2,-0.1 0.318 72.4 123.5 -90.7 -0.7 79.3 73.9 78.0 39 39 A H X - 0 0 2 -3,-2.6 3,-2.0 1,-0.2 168,-0.0 -0.587 65.3-135.6 -65.0 117.2 81.0 70.7 77.0 40 40 A P T 3 S+ 0 0 75 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.649 102.2 54.0 -53.0 -24.5 83.6 70.0 79.7 41 41 A D T 3 S+ 0 0 0 32,-0.1 33,-2.2 35,-0.0 2,-0.3 0.147 104.4 64.8 -99.2 19.1 86.2 69.1 77.1 42 42 A L < - 0 0 9 -3,-2.0 2,-0.4 31,-0.2 31,-0.1 -0.997 52.3-167.1-146.8 140.0 85.9 72.4 75.2 43 43 A N - 0 0 96 -2,-0.3 46,-0.6 29,-0.2 2,-0.4 -0.922 10.4-170.7-134.0 102.4 86.5 76.0 75.7 44 44 A V E -d 89 0B 17 -2,-0.4 46,-0.2 -7,-0.3 3,-0.1 -0.809 4.7-165.7 -87.9 126.0 85.0 78.3 73.0 45 45 A V E - 0 0 81 44,-2.1 2,-0.3 -2,-0.4 45,-0.2 0.620 58.7 -43.9 -94.2 -17.8 86.2 81.9 73.4 46 46 A G E +d 90 0B 20 43,-0.9 45,-1.7 2,-0.0 2,-0.3 -0.924 61.5 149.9-178.9-161.3 83.7 83.6 71.2 47 47 A G E -d 91 0B 26 -2,-0.3 2,-0.3 43,-0.3 45,-0.2 -0.958 28.5-105.4 145.6-162.1 81.9 83.5 67.9 48 48 A A E -d 92 0B 16 43,-1.9 45,-3.6 -2,-0.3 2,-0.3 -0.982 9.3-139.7-165.4 160.0 78.8 84.4 65.9 49 49 A S E +d 93 0B 33 -2,-0.3 45,-0.2 43,-0.3 43,-0.0 -0.974 15.7 174.4-130.5 136.9 75.7 83.0 64.3 50 50 A F + 0 0 75 43,-2.1 2,-0.5 -2,-0.3 44,-0.1 -0.007 59.4 103.1-128.5 14.3 74.1 84.0 60.9 51 51 A V S S- 0 0 15 3,-0.4 2,-0.3 42,-0.3 3,-0.2 -0.900 79.4-119.6 -98.0 133.6 71.5 81.3 61.3 52 52 A A S S+ 0 0 87 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.589 89.8 7.9 -82.5 136.8 68.2 82.9 62.3 53 53 A G S S+ 0 0 91 -2,-0.3 2,-0.6 1,-0.1 -1,-0.2 0.008 106.5 99.5 89.2 -28.1 66.6 81.8 65.6 54 54 A E - 0 0 51 -3,-0.2 -3,-0.4 1,-0.1 -1,-0.1 -0.827 59.2-158.4 -94.9 113.5 69.7 79.8 66.6 55 55 A A - 0 0 74 -2,-0.6 -6,-0.1 1,-0.1 -1,-0.1 0.637 28.6-124.6 -67.8 -27.2 72.0 81.6 69.1 56 57 A Y S S+ 0 0 27 2,-0.2 3,-0.1 -23,-0.2 -7,-0.1 0.194 89.5 73.6 87.1 145.8 75.4 79.9 68.6 57 58 A N S S+ 0 0 68 1,-0.3 -20,-1.1 -9,-0.1 2,-0.3 0.400 91.6 81.7 88.8 -2.0 77.2 78.3 71.6 58 59 A T S S- 0 0 74 -22,-0.2 2,-0.4 -25,-0.1 -1,-0.3 -0.947 70.4-148.6-134.0 143.2 74.5 75.6 71.4 59 60 A D + 0 0 20 -2,-0.3 3,-0.5 -25,-0.2 -25,-0.1 -0.963 16.9 177.0-122.5 110.7 74.5 72.6 69.0 60 61 A G S S+ 0 0 58 -27,-0.5 -1,-0.1 -2,-0.4 -26,-0.1 0.845 84.9 35.5 -77.8 -34.1 71.3 71.2 67.8 61 62 A N S S- 0 0 50 -28,-0.2 2,-2.7 -27,-0.0 -1,-0.2 -0.204 93.3-126.8-121.3 46.9 72.9 68.6 65.5 62 63 A G S > S+ 0 0 3 -3,-0.5 4,-1.7 1,-0.2 5,-0.1 0.198 84.6 97.0 36.6 -11.0 76.1 67.3 67.2 63 64 A H H > S+ 0 0 35 -2,-2.7 4,-3.4 2,-0.2 5,-0.3 0.962 80.0 47.5 -68.2 -56.1 78.4 68.0 64.2 64 65 A G H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.877 115.4 46.9 -54.5 -43.8 79.9 71.4 65.1 65 66 A T H > S+ 0 0 0 2,-0.2 4,-1.6 1,-0.2 142,-0.3 0.869 113.8 49.1 -65.2 -42.0 80.7 70.1 68.6 66 67 A H H X S+ 0 0 0 -4,-1.7 4,-0.8 1,-0.2 141,-0.3 0.939 114.4 43.3 -66.9 -47.8 82.2 66.9 67.1 67 68 A V H X S+ 0 0 0 -4,-3.4 4,-0.8 1,-0.2 3,-0.5 0.863 111.5 57.3 -65.3 -35.6 84.4 68.9 64.5 68 69 A A H X S+ 0 0 0 -4,-1.9 4,-2.9 -5,-0.3 3,-0.2 0.870 104.2 51.1 -58.8 -44.7 85.4 71.4 67.3 69 70 A G H X S+ 0 0 1 -4,-1.6 4,-2.8 1,-0.2 -1,-0.2 0.673 101.5 58.8 -73.0 -26.4 86.8 68.7 69.6 70 71 A T H < S+ 0 0 9 -4,-0.8 13,-1.9 -3,-0.5 -1,-0.2 0.674 114.1 41.6 -73.9 -32.4 89.0 67.1 66.9 71 72 A V H < S- 0 0 0 -4,-0.8 13,-3.2 11,-0.3 -2,-0.2 0.935 140.8 -1.6 -81.7 -50.9 90.6 70.6 66.7 72 73 A A H < + 0 0 10 -4,-2.9 -29,-0.2 10,-0.2 -3,-0.2 0.202 64.2 159.6-130.5 23.8 90.8 71.4 70.3 73 74 A A < - 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0 0 36 -6,-0.3 2,-0.3 -2,-0.2 -6,-0.1 -0.977 22.8-120.1-146.8 156.6 72.8 76.5 55.5 102 103 A S >> - 0 0 82 -2,-0.3 4,-1.6 -8,-0.1 3,-1.1 -0.706 31.8-113.6 -97.8 150.8 72.3 79.1 52.7 103 104 A Y H 3> S+ 0 0 81 -2,-0.3 4,-3.0 1,-0.2 5,-0.4 0.850 113.9 66.9 -50.1 -45.2 75.3 80.7 51.1 104 105 A S H 3> S+ 0 0 88 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.852 106.7 43.0 -43.4 -45.4 74.3 84.1 52.5 105 106 A G H <> S+ 0 0 7 -3,-1.1 4,-2.0 2,-0.2 -1,-0.3 0.853 114.2 49.9 -67.4 -40.0 75.1 82.6 55.9 106 107 A I H X S+ 0 0 7 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.965 111.8 45.5 -66.2 -53.8 78.3 80.9 54.8 107 108 A V H X S+ 0 0 22 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.861 112.0 54.3 -59.1 -40.3 79.8 84.0 53.1 108 109 A S H X S+ 0 0 39 -4,-1.7 4,-2.3 -5,-0.4 -1,-0.2 0.897 108.9 47.3 -58.4 -44.3 78.8 86.0 56.1 109 110 A G H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 -1,-0.2 0.853 110.9 51.7 -61.6 -42.9 80.7 83.7 58.5 110 111 A I H X S+ 0 0 2 -4,-2.0 4,-2.2 2,-0.2 5,-0.2 0.955 111.3 47.8 -60.1 -54.7 83.7 83.7 56.2 111 112 A E H X S+ 0 0 121 -4,-2.6 4,-3.1 2,-0.2 -2,-0.2 0.905 110.5 51.8 -53.9 -46.1 83.7 87.5 56.3 112 113 A W H X S+ 0 0 49 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.966 108.1 52.6 -58.1 -53.1 83.3 87.5 60.1 113 114 A A H <>S+ 0 0 0 -4,-2.8 5,-2.6 2,-0.2 3,-0.4 0.877 114.2 41.4 -46.4 -55.2 86.3 85.2 60.4 114 115 A T H ><5S+ 0 0 20 -4,-2.2 3,-1.6 1,-0.2 -1,-0.2 0.916 113.3 52.6 -61.3 -50.7 88.5 87.5 58.3 115 116 A T H 3<5S+ 0 0 107 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.683 111.4 47.8 -63.7 -18.6 87.2 90.7 59.9 116 117 A N T 3<5S- 0 0 69 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.074 117.0-109.1-110.3 21.1 88.0 89.2 63.4 117 118 A G T < 5 - 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