==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-MAR-08 3CO0 . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR D.T.GALLAGHER,P.N.BRYAN . 334 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13157.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 238 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 10.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 11.7 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 . 1 0.3 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 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 24.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 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 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 . 4 1 1 2 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 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 9 P E 0 0 174 0, 0.0 3,-0.1 0, 0.0 63,-0.0 0.000 360.0 360.0 360.0 -37.7 5.0 10.7 6.4 2 10 P K + 0 0 90 61,-0.1 41,-1.9 42,-0.0 2,-0.5 0.160 360.0 100.2-140.6 12.1 6.1 10.1 2.8 3 11 P K E +A 42 0A 105 39,-0.2 60,-2.7 60,-0.1 2,-0.3 -0.882 54.5 170.3 -95.2 129.0 6.0 6.2 2.8 4 12 P Y E -AB 41 62A 26 37,-2.8 37,-2.3 -2,-0.5 2,-0.4 -0.880 37.1-134.1-137.2 159.9 2.9 5.0 1.1 5 13 P I E -AB 40 61A 0 56,-3.0 56,-2.6 -2,-0.3 2,-0.7 -0.992 21.4-155.9-113.0 128.9 1.0 2.0 -0.3 6 14 P V E -AB 39 60A 0 33,-3.3 33,-2.0 -2,-0.4 2,-0.3 -0.901 8.0-156.9-108.1 113.0 -0.6 2.5 -3.7 7 15 P G E -AB 38 59A 0 52,-2.5 51,-2.0 -2,-0.7 52,-1.2 -0.692 10.5-147.6 -89.0 145.9 -3.6 0.2 -4.4 8 16 P F E - B 0 57A 9 29,-3.1 49,-0.3 49,-0.3 29,-0.1 -0.827 7.3-130.1-116.0 149.5 -4.6 -0.6 -8.0 9 17 P K > - 0 0 110 47,-3.0 3,-0.5 -2,-0.3 49,-0.1 -0.114 60.0 -51.4 -75.4-174.4 -7.9 -1.3 -9.9 10 18 P Q T 3 S+ 0 0 187 1,-0.2 -1,-0.2 2,-0.1 0, 0.0 -0.277 117.7 35.7 -64.4 144.5 -8.2 -4.4 -12.3 11 19 P G T 3 S+ 0 0 59 -3,-0.1 -1,-0.2 1,-0.0 3,-0.1 0.701 85.7 95.5 89.2 24.0 -5.6 -5.0 -15.0 12 20 P F < + 0 0 52 -3,-0.5 6,-0.3 1,-0.1 -2,-0.1 -0.106 42.0 131.1-130.9 31.4 -2.4 -3.8 -13.3 13 21 P K + 0 0 162 4,-0.1 25,-0.1 5,-0.1 -1,-0.1 0.841 49.1 76.0 -61.5 -44.6 -1.3 -7.2 -12.0 14 22 P S S > S- 0 0 52 1,-0.1 4,-1.7 -3,-0.1 5,-0.2 -0.384 82.1-127.1 -67.4 148.2 2.4 -7.2 -13.2 15 23 P a H > S+ 0 0 51 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.900 110.7 59.9 -57.4 -43.1 5.0 -5.2 -11.2 16 24 P A H > S+ 0 0 59 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.885 105.7 47.7 -53.4 -43.6 6.0 -3.4 -14.5 17 25 P K H > S+ 0 0 115 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.904 115.3 44.4 -66.3 -40.8 2.4 -2.1 -15.0 18 26 P K H X S+ 0 0 3 -4,-1.7 4,-1.8 -6,-0.3 3,-0.2 0.917 112.7 52.5 -67.3 -43.3 2.2 -0.9 -11.3 19 27 P E H X S+ 0 0 86 -4,-3.3 4,-2.5 1,-0.2 -2,-0.2 0.835 104.6 54.7 -64.4 -36.3 5.7 0.6 -11.5 20 28 P D H X S+ 0 0 101 -4,-1.8 4,-2.4 -5,-0.2 -1,-0.2 0.850 107.7 49.0 -66.9 -37.4 5.0 2.6 -14.7 21 29 P V H X S+ 0 0 7 -4,-1.2 4,-1.1 -3,-0.2 -2,-0.2 0.915 114.6 46.0 -66.3 -45.9 1.9 4.4 -13.1 22 30 P I H <>S+ 0 0 0 -4,-1.8 5,-2.6 2,-0.2 -2,-0.2 0.905 116.0 44.4 -65.5 -41.8 3.8 5.3 -10.0 23 31 P S H ><5S+ 0 0 62 -4,-2.5 3,-2.2 1,-0.2 -2,-0.2 0.898 105.5 60.8 -73.2 -39.1 6.9 6.5 -12.0 24 32 P E H 3<5S+ 0 0 108 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.794 107.7 48.4 -55.9 -29.3 4.8 8.5 -14.5 25 33 P K T 3<5S- 0 0 58 -4,-1.1 -1,-0.3 -3,-0.2 -2,-0.2 0.373 126.2 -98.5 -94.4 6.1 3.5 10.5 -11.5 26 34 P G T < 5S+ 0 0 52 -3,-2.2 18,-0.2 1,-0.3 -3,-0.2 0.509 79.9 132.8 92.0 5.3 7.0 11.2 -10.0 27 35 P G < - 0 0 8 -5,-2.6 2,-0.5 -6,-0.2 -1,-0.3 -0.389 52.2-130.4 -88.7 167.3 6.9 8.4 -7.4 28 36 P K E -C 42 0A 124 14,-2.3 14,-2.7 -2,-0.1 2,-0.1 -0.966 21.1-132.5-122.9 112.2 9.6 5.8 -6.5 29 37 P L E +C 41 0A 45 -2,-0.5 12,-0.3 12,-0.2 3,-0.1 -0.381 25.3 175.0 -60.3 135.4 8.6 2.2 -6.3 30 38 P Q E - 0 0 104 10,-2.9 2,-0.3 1,-0.3 11,-0.2 0.818 65.3 -16.3-105.5 -59.1 9.7 0.2 -3.3 31 39 P K E -C 40 0A 128 9,-0.9 9,-2.4 -16,-0.0 2,-0.5 -0.983 53.9-139.5-151.2 137.5 8.1 -3.3 -3.7 32 40 P a E -C 39 0A 26 -2,-0.3 7,-0.2 7,-0.2 2,-0.1 -0.858 27.5-128.4 -94.2 136.4 5.2 -4.7 -5.7 33 41 P F - 0 0 7 5,-2.4 5,-0.1 -2,-0.5 136,-0.1 -0.450 6.2-145.5 -81.0 157.5 3.0 -7.2 -3.9 34 42 P K S S+ 0 0 133 -2,-0.1 -1,-0.1 3,-0.1 3,-0.1 0.760 91.3 10.8 -95.9 -36.1 2.2 -10.6 -5.4 35 43 P Y S S+ 0 0 73 1,-0.1 2,-0.2 3,-0.0 -2,-0.1 0.763 113.6 76.1-112.0 -50.9 -1.4 -11.3 -4.3 36 44 P V S S- 0 0 2 1,-0.1 2,-2.0 132,-0.1 -3,-0.2 -0.465 87.1-123.1 -64.5 133.2 -2.5 -7.9 -3.0 37 45 P D S S+ 0 0 74 -2,-0.2 -29,-3.1 -29,-0.1 2,-0.3 -0.469 78.8 75.1 -79.3 65.3 -3.3 -5.5 -5.8 38 46 P A E -A 7 0A 0 -2,-2.0 -5,-2.4 -31,-0.3 2,-0.3 -0.963 58.4-144.1-164.2 171.1 -0.8 -2.8 -4.6 39 47 P A E -AC 6 32A 0 -33,-2.0 -33,-3.3 -2,-0.3 2,-0.2 -0.992 22.5-118.8-147.8 146.4 2.7 -1.6 -4.2 40 48 P S E +AC 5 31A 6 -9,-2.4 -10,-2.9 -2,-0.3 -9,-0.9 -0.609 41.6 165.5 -81.3 149.8 4.8 0.3 -1.7 41 49 P A E -AC 4 29A 2 -37,-2.3 -37,-2.8 -12,-0.3 2,-0.5 -0.987 39.9-121.8-159.7 150.5 6.3 3.6 -2.8 42 50 P T E +AC 3 28A 26 -14,-2.7 -14,-2.3 -2,-0.3 2,-0.4 -0.930 42.3 175.0 -98.4 128.9 8.0 6.8 -1.7 43 51 P L - 0 0 1 -41,-1.9 -16,-0.1 -2,-0.5 2,-0.1 -0.994 27.6-138.0-137.4 136.9 5.9 9.8 -2.9 44 52 P N > - 0 0 91 -2,-0.4 4,-2.1 -18,-0.2 5,-0.1 -0.370 45.9 -92.8 -80.9 174.8 6.0 13.6 -2.4 45 53 P E H > S+ 0 0 154 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.884 126.5 52.0 -60.6 -38.4 2.7 15.5 -1.9 46 54 P K H > S+ 0 0 143 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.930 109.9 49.1 -61.0 -46.4 2.2 16.2 -5.7 47 55 P A H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.878 109.9 51.6 -62.3 -40.6 2.7 12.5 -6.5 48 56 P V H X S+ 0 0 15 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.960 111.9 46.5 -59.1 -53.0 0.2 11.5 -3.9 49 57 P E H X S+ 0 0 119 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.901 114.9 46.7 -54.8 -47.7 -2.4 14.0 -5.3 50 58 P E H X S+ 0 0 77 -4,-2.5 4,-0.5 2,-0.2 -1,-0.2 0.846 112.2 49.2 -67.9 -40.0 -1.8 12.8 -8.9 51 59 P L H >< S+ 0 0 0 -4,-2.5 3,-1.4 2,-0.2 6,-0.3 0.945 107.6 54.1 -64.3 -47.7 -1.9 9.1 -8.1 52 60 P K H 3< S+ 0 0 128 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.885 111.6 46.9 -48.6 -44.5 -5.2 9.5 -6.2 53 61 P K H 3< S+ 0 0 186 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.568 89.1 105.9 -75.8 -11.9 -6.7 11.2 -9.3 54 62 P D S X< S- 0 0 20 -3,-1.4 3,-1.9 -4,-0.5 -3,-0.0 -0.565 71.2-137.4 -77.0 126.8 -5.3 8.5 -11.7 55 63 P P T 3 S+ 0 0 109 0, 0.0 -1,-0.1 0, 0.0 -46,-0.1 0.709 102.4 60.5 -54.1 -23.1 -8.0 6.1 -13.0 56 64 P S T 3 S+ 0 0 21 -48,-0.1 -47,-3.0 -5,-0.1 2,-0.4 0.710 91.7 85.4 -70.7 -23.2 -5.6 3.1 -12.5 57 65 P V E < -B 8 0A 5 -3,-1.9 -49,-0.3 -6,-0.3 3,-0.1 -0.705 49.3-176.7 -98.5 127.1 -5.4 3.8 -8.8 58 66 P A E S- 0 0 55 -51,-2.0 2,-0.3 -2,-0.4 -50,-0.2 0.812 71.8 -18.4 -85.1 -37.7 -7.8 2.4 -6.2 59 67 P Y E -B 7 0A 62 -52,-1.2 -52,-2.5 2,-0.0 2,-0.4 -0.981 44.7-144.1-161.3 157.8 -6.3 4.2 -3.1 60 68 P V E +B 6 0A 16 -2,-0.3 2,-0.3 -54,-0.2 -54,-0.2 -0.982 33.1 168.9-124.4 121.1 -3.2 5.9 -1.7 61 69 P E E -B 5 0A 37 -56,-2.6 -56,-3.0 -2,-0.4 131,-0.1 -0.945 39.1 -93.5-130.4 154.4 -2.6 5.2 2.0 62 70 P E E -B 4 0A 100 -2,-0.3 2,-1.6 -58,-0.2 -58,-0.3 -0.322 31.2-127.1 -63.7 140.9 0.3 5.8 4.5 63 71 P D - 0 0 8 -60,-2.7 -1,-0.1 -22,-0.1 -61,-0.1 -0.661 49.6-167.1 -88.3 77.8 2.7 2.9 5.0 64 72 P K - 0 0 52 -2,-1.6 100,-1.8 99,-0.2 2,-0.3 -0.130 17.8 -99.0 -86.2 164.2 2.1 3.1 8.7 65 73 P L E -D 163 0B 73 98,-0.2 2,-0.3 99,-0.1 98,-0.2 -0.611 28.0-169.7 -88.1 137.3 3.8 1.5 11.6 66 74 P Y E -D 162 0B 0 96,-2.9 96,-2.2 -2,-0.3 2,-0.3 -0.883 13.9-154.0-119.2 152.7 2.7 -1.6 13.5 67 75 P R E -DE 161 187B 130 120,-2.5 120,-2.7 -2,-0.3 94,-0.2 -0.947 23.0 -95.8-136.1 147.9 4.2 -2.7 16.8 68 76 P A E - E 0 186B 21 92,-2.2 2,-1.0 -2,-0.3 118,-0.3 -0.385 30.8-137.6 -61.3 135.7 4.9 -5.8 18.9 69 77 P L + 0 0 20 116,-2.6 212,-2.2 -2,-0.1 213,-0.4 -0.333 67.1 104.8 -95.1 55.8 2.2 -6.2 21.6 70 78 P S 0 0 31 -2,-1.0 209,-0.2 209,-0.2 63,-0.1 -0.956 360.0 360.0-139.9 144.6 4.5 -7.2 24.3 71 79 P A 0 0 116 207,-2.2 -1,-0.1 -2,-0.3 208,-0.1 0.881 360.0 360.0 -95.9 360.0 5.9 -5.4 27.4 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 4 S V 0 0 152 0, 0.0 2,-0.3 0, 0.0 194,-0.1 0.000 360.0 360.0 360.0 163.5 7.2 -25.1 29.6 74 5 S S >> - 0 0 14 66,-0.1 3,-1.8 1,-0.1 4,-0.5 -0.674 360.0-119.8 -95.1 151.9 4.5 -22.5 30.6 75 6 S Y H 3> S+ 0 0 82 1,-0.3 4,-1.5 -2,-0.3 3,-0.3 0.717 109.0 71.5 -43.6 -31.8 1.4 -22.6 32.9 76 7 S G H 3> S+ 0 0 0 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.742 83.5 67.0 -68.3 -25.1 -0.6 -21.6 29.9 77 8 S V H <4>S+ 0 0 12 -3,-1.8 5,-2.0 1,-0.2 3,-0.3 0.950 107.7 37.4 -63.7 -48.3 -0.1 -25.0 28.2 78 9 S A H ><5S+ 0 0 67 -4,-0.5 3,-1.4 -3,-0.3 -1,-0.2 0.867 111.0 63.0 -65.7 -35.8 -2.3 -26.9 30.8 79 10 S Q H 3<5S+ 0 0 30 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.820 106.0 43.1 -61.0 -35.4 -4.7 -23.9 31.0 80 11 S I T 3<5S- 0 0 0 -4,-1.6 250,-2.8 -3,-0.3 251,-0.4 0.424 116.6-115.9 -89.9 -3.1 -5.8 -24.2 27.4 81 12 S K T < 5 + 0 0 87 -3,-1.4 250,-0.5 -4,-0.2 4,-0.4 0.842 65.3 145.9 66.1 42.0 -6.0 -28.0 27.8 82 13 S A >>< + 0 0 0 -5,-2.0 4,-1.6 1,-0.2 3,-1.3 0.845 58.6 71.0 -72.1 -34.7 -3.2 -28.9 25.3 83 14 S P H 3> S+ 0 0 60 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.809 87.8 65.0 -58.2 -28.4 -1.9 -31.9 27.2 84 15 S A H 3> S+ 0 0 21 -3,-0.4 4,-1.2 1,-0.2 -2,-0.2 0.895 105.0 45.8 -56.3 -38.4 -5.1 -33.8 26.2 85 16 S L H <>>S+ 0 0 0 -3,-1.3 5,-2.5 -4,-0.4 4,-0.8 0.921 110.6 51.5 -67.0 -47.6 -3.9 -33.6 22.6 86 17 S H H ><5S+ 0 0 50 -4,-1.6 3,-1.3 1,-0.2 -2,-0.2 0.926 106.9 55.3 -56.7 -47.1 -0.3 -34.6 23.5 87 18 S S H 3<5S+ 0 0 110 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.851 104.9 51.9 -51.6 -41.0 -1.7 -37.7 25.3 88 19 S Q H 3<5S- 0 0 86 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.649 127.0-100.8 -72.6 -16.6 -3.6 -38.8 22.2 89 20 S G T <<5S+ 0 0 55 -3,-1.3 2,-0.6 -4,-0.8 -3,-0.2 0.568 83.8 126.3 103.4 16.2 -0.3 -38.5 20.2 90 21 S Y < + 0 0 84 -5,-2.5 -1,-0.2 -6,-0.1 -2,-0.2 -0.927 12.2 148.4-112.2 114.0 -1.0 -35.1 18.5 91 22 S T S S- 0 0 31 -2,-0.6 56,-2.2 54,-0.1 57,-0.6 0.128 74.5 -88.2-129.6 12.9 1.8 -32.6 19.0 92 23 S G > + 0 0 0 201,-0.3 3,-1.6 55,-0.2 57,-0.4 0.575 61.6 175.0 87.6 16.5 1.5 -30.6 15.7 93 24 S S T 3 + 0 0 67 1,-0.3 55,-0.2 55,-0.2 -1,-0.2 -0.198 68.8 12.5 -58.4 145.7 3.9 -32.7 13.5 94 25 S N T 3 S+ 0 0 147 53,-0.6 2,-0.5 1,-0.2 -1,-0.3 0.640 96.4 126.0 59.5 19.7 4.0 -31.6 9.8 95 26 S V < - 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