==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-NOV-07 3BGO . 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) . 13077.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 244 73.1 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 . 40 12.0 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 . 29 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 24.3 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 3 0 0 1 1 0 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 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 9 P E 0 0 176 0, 0.0 3,-0.0 0, 0.0 61,-0.0 0.000 360.0 360.0 360.0 -82.2 5.2 11.5 6.1 2 10 P K + 0 0 100 61,-0.1 41,-1.9 42,-0.0 2,-0.5 0.361 360.0 97.9-144.3 -3.5 6.4 10.1 2.7 3 11 P K E +A 42 0A 101 39,-0.2 60,-2.5 60,-0.1 2,-0.3 -0.851 51.6 166.2 -95.1 129.5 6.1 6.2 2.7 4 12 P Y E -AB 41 62A 24 37,-2.8 37,-2.3 -2,-0.5 2,-0.4 -0.875 37.7-134.0-136.9 163.8 2.9 5.0 1.1 5 13 P I E -AB 40 61A 0 56,-2.7 56,-2.5 -2,-0.3 2,-0.6 -0.999 21.7-154.5-118.0 128.1 1.1 2.0 -0.3 6 14 P V E -AB 39 60A 0 33,-3.4 33,-1.9 -2,-0.4 2,-0.3 -0.913 8.8-156.2-105.1 115.6 -0.6 2.6 -3.7 7 15 P G E -AB 38 59A 0 52,-2.6 51,-2.5 -2,-0.6 52,-1.3 -0.718 10.5-145.3 -92.0 147.4 -3.5 0.2 -4.4 8 16 P F E - B 0 57A 9 29,-3.0 49,-0.2 -2,-0.3 3,-0.1 -0.826 7.2-130.1-120.5 145.0 -4.7 -0.5 -8.0 9 17 P K > - 0 0 108 47,-2.7 3,-0.6 -2,-0.3 49,-0.1 -0.158 60.2 -56.8 -72.2 177.1 -7.9 -1.2 -9.9 10 18 P Q T 3 S+ 0 0 183 1,-0.2 -1,-0.2 2,-0.1 0, 0.0 -0.253 117.1 43.2 -62.2 148.9 -8.2 -4.3 -12.2 11 19 P G T 3 S+ 0 0 60 -3,-0.1 -1,-0.2 0, 0.0 3,-0.1 0.556 85.1 91.5 95.6 14.7 -5.7 -4.7 -15.0 12 20 P F < + 0 0 51 -3,-0.6 6,-0.2 1,-0.1 -2,-0.1 -0.198 42.2 132.6-128.3 40.6 -2.4 -3.7 -13.3 13 21 P K + 0 0 169 4,-0.1 25,-0.1 5,-0.1 -1,-0.1 0.863 49.5 75.5 -66.4 -41.6 -1.2 -7.2 -12.1 14 22 P S S > S- 0 0 53 1,-0.1 4,-1.7 -3,-0.1 3,-0.2 -0.407 82.9-125.8 -74.5 152.0 2.4 -7.2 -13.2 15 23 P a H > S+ 0 0 51 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.882 110.3 61.9 -60.6 -39.1 4.9 -5.1 -11.2 16 24 P A H > S+ 0 0 57 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.919 104.3 48.2 -55.8 -41.7 6.0 -3.4 -14.5 17 25 P K H > S+ 0 0 111 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.901 114.2 45.0 -66.7 -42.8 2.4 -2.0 -14.9 18 26 P K H X S+ 0 0 3 -4,-1.7 4,-2.2 -6,-0.2 5,-0.2 0.939 113.0 51.0 -61.2 -48.3 2.3 -0.8 -11.2 19 27 P E H X S+ 0 0 88 -4,-3.1 4,-2.9 1,-0.2 -2,-0.2 0.877 106.4 54.8 -61.1 -39.9 5.7 0.7 -11.4 20 28 P D H X S+ 0 0 107 -4,-2.2 4,-2.6 -5,-0.3 -1,-0.2 0.908 108.7 47.7 -63.0 -39.3 4.9 2.6 -14.6 21 29 P V H X S+ 0 0 9 -4,-1.5 4,-1.1 2,-0.2 -2,-0.2 0.931 115.6 44.6 -65.7 -44.2 1.9 4.3 -13.1 22 30 P I H <>S+ 0 0 0 -4,-2.2 5,-2.7 1,-0.2 3,-0.3 0.920 115.4 48.6 -68.5 -38.8 3.9 5.3 -9.9 23 31 P S H ><5S+ 0 0 70 -4,-2.9 3,-2.1 1,-0.2 -2,-0.2 0.898 103.9 58.2 -67.1 -43.4 6.8 6.5 -12.0 24 32 P E H 3<5S+ 0 0 109 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.778 107.8 49.1 -60.7 -29.5 4.7 8.6 -14.4 25 33 P K T 3<5S- 0 0 58 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.355 124.8-101.9 -90.7 6.8 3.5 10.6 -11.4 26 34 P G T < 5S+ 0 0 51 -3,-2.1 18,-0.2 1,-0.3 -3,-0.2 0.620 77.2 134.8 85.9 14.8 7.1 11.1 -10.0 27 35 P G < - 0 0 10 -5,-2.7 2,-0.6 -6,-0.2 -1,-0.3 -0.499 53.1-126.0 -92.5 167.0 7.0 8.4 -7.3 28 36 P K E -C 42 0A 148 14,-2.6 14,-2.8 -2,-0.2 2,-0.1 -0.965 21.8-134.0-118.5 111.0 9.6 5.8 -6.4 29 37 P L E +C 41 0A 43 -2,-0.6 12,-0.3 12,-0.2 3,-0.1 -0.398 25.7 175.0 -56.9 137.4 8.5 2.2 -6.3 30 38 P Q E - 0 0 111 10,-3.1 2,-0.3 1,-0.3 11,-0.2 0.763 64.3 -13.6-108.0 -57.0 9.7 0.2 -3.3 31 39 P K E -C 40 0A 93 9,-1.0 9,-2.4 -16,-0.0 2,-0.5 -0.982 52.4-142.0-149.9 138.6 8.0 -3.2 -3.7 32 40 P a E -C 39 0A 21 -2,-0.3 7,-0.2 7,-0.2 2,-0.1 -0.876 27.3-131.0 -97.0 129.8 5.2 -4.7 -5.8 33 41 P F - 0 0 7 5,-2.2 5,-0.1 -2,-0.5 136,-0.1 -0.439 5.1-143.1 -72.6 155.4 3.0 -7.2 -3.9 34 42 P K S S+ 0 0 130 -2,-0.1 -1,-0.1 3,-0.1 3,-0.0 0.785 92.2 12.0 -89.1 -40.2 2.2 -10.6 -5.5 35 43 P Y S S+ 0 0 80 3,-0.0 2,-0.2 1,-0.0 -2,-0.0 0.764 112.2 76.8-109.1 -46.8 -1.4 -11.2 -4.4 36 44 P V S S- 0 0 2 1,-0.1 2,-2.1 132,-0.1 -3,-0.1 -0.483 86.2-123.4 -66.9 133.9 -2.5 -7.9 -3.1 37 45 P D S S+ 0 0 70 -2,-0.2 -29,-3.0 -29,-0.1 2,-0.3 -0.498 80.0 79.9 -81.3 69.3 -3.3 -5.4 -5.9 38 46 P A E -A 7 0A 0 -2,-2.1 -5,-2.2 -31,-0.3 2,-0.3 -0.965 57.5-148.7-163.5 171.3 -0.8 -2.8 -4.6 39 47 P A E -AC 6 32A 0 -33,-1.9 -33,-3.4 -2,-0.3 2,-0.2 -0.989 22.3-120.7-149.0 142.7 2.8 -1.6 -4.2 40 48 P S E +AC 5 31A 5 -9,-2.4 -10,-3.1 -2,-0.3 -9,-1.0 -0.601 41.2 163.4 -81.2 150.7 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 -0.988 40.2-118.2-159.5 154.8 6.4 3.6 -2.8 42 50 P T E +AC 3 28A 42 -14,-2.8 -14,-2.6 -2,-0.3 2,-0.4 -0.930 41.5 177.2-102.9 133.9 7.9 6.8 -1.6 43 51 P L - 0 0 2 -41,-1.9 2,-0.1 -2,-0.5 -16,-0.1 -0.984 27.8-138.0-139.2 133.7 5.9 9.9 -2.8 44 52 P N > - 0 0 81 -2,-0.4 4,-2.0 -18,-0.2 3,-0.3 -0.477 47.1 -95.0 -80.8 172.3 6.1 13.6 -2.3 45 53 P E H > S+ 0 0 143 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.852 125.4 53.1 -64.6 -32.1 2.7 15.3 -1.8 46 54 P K H > S+ 0 0 140 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.909 108.8 50.0 -65.1 -40.2 2.2 16.2 -5.4 47 55 P A H > S+ 0 0 0 -3,-0.3 4,-2.7 2,-0.2 5,-0.2 0.902 109.3 52.4 -65.6 -40.7 2.8 12.6 -6.4 48 56 P V H X S+ 0 0 16 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.946 111.5 46.1 -59.2 -50.6 0.2 11.5 -3.8 49 57 P E H X S+ 0 0 123 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.917 114.7 46.7 -55.5 -47.8 -2.4 13.9 -5.2 50 58 P E H < S+ 0 0 73 -4,-2.4 4,-0.4 2,-0.2 -1,-0.2 0.858 113.1 48.4 -67.9 -40.6 -1.8 12.9 -8.8 51 59 P L H >< S+ 0 0 0 -4,-2.7 3,-1.5 1,-0.2 6,-0.3 0.934 107.6 55.3 -66.7 -44.5 -1.9 9.2 -8.0 52 60 P K H 3< S+ 0 0 127 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.855 111.9 45.0 -53.0 -37.2 -5.1 9.5 -6.0 53 61 P K T 3< S+ 0 0 186 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.440 88.9 108.0 -86.4 -5.4 -6.7 11.2 -9.1 54 62 P D S X S- 0 0 18 -3,-1.5 3,-2.2 -4,-0.4 -3,-0.0 -0.648 70.7-136.9 -81.1 126.0 -5.3 8.6 -11.6 55 63 P P T 3 S+ 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -46,-0.1 0.744 102.5 60.9 -53.0 -27.1 -8.0 6.2 -13.0 56 64 P S T 3 S+ 0 0 24 -48,-0.1 -47,-2.7 -47,-0.1 2,-0.4 0.694 91.9 86.3 -67.4 -19.2 -5.6 3.2 -12.5 57 65 P V E < -B 8 0A 5 -3,-2.2 -49,-0.3 -6,-0.3 3,-0.1 -0.696 49.4-175.9-104.3 130.2 -5.4 3.8 -8.7 58 66 P A E S- 0 0 55 -51,-2.5 2,-0.3 -2,-0.4 -50,-0.2 0.830 71.6 -22.7 -87.4 -39.6 -7.8 2.5 -6.1 59 67 P Y E -B 7 0A 64 -52,-1.3 -52,-2.6 2,-0.0 2,-0.4 -0.973 44.7-144.2-163.4 159.9 -6.3 4.2 -3.1 60 68 P V E +B 6 0A 11 -2,-0.3 2,-0.3 -54,-0.2 -54,-0.2 -0.983 32.6 169.9-128.3 123.9 -3.2 5.8 -1.7 61 69 P E E -B 5 0A 34 -56,-2.5 -56,-2.7 -2,-0.4 131,-0.1 -0.943 38.9 -90.6-134.9 156.8 -2.6 5.2 2.0 62 70 P E E -B 4 0A 102 -2,-0.3 2,-1.4 -58,-0.2 -58,-0.3 -0.307 31.4-126.8 -64.5 145.8 0.2 5.8 4.5 63 71 P D - 0 0 10 -60,-2.5 -1,-0.1 -22,-0.1 -60,-0.1 -0.711 48.5-167.8 -90.1 78.9 2.6 2.8 5.0 64 72 P K - 0 0 62 -2,-1.4 100,-2.0 99,-0.2 2,-0.3 -0.210 18.1-103.6 -83.6 161.1 2.0 3.0 8.7 65 73 P L E -D 163 0B 81 98,-0.2 2,-0.3 99,-0.1 98,-0.2 -0.621 26.5-168.5 -86.6 142.4 3.8 1.3 11.6 66 74 P Y E -D 162 0B 0 96,-2.7 96,-2.2 -2,-0.3 2,-0.3 -0.866 15.3-152.3-122.5 154.5 2.6 -1.7 13.5 67 75 P R E -DE 161 187B 128 120,-2.3 120,-2.4 -2,-0.3 94,-0.2 -0.960 23.5 -91.5-138.6 149.8 4.3 -2.8 16.7 68 76 P A E - E 0 186B 21 92,-2.4 2,-1.0 -2,-0.3 118,-0.3 -0.320 32.3-138.9 -57.6 133.0 4.9 -5.9 18.9 69 77 P L + 0 0 21 116,-2.7 212,-2.2 210,-0.1 2,-0.3 -0.295 66.0 107.3 -92.2 53.7 2.2 -6.3 21.4 70 78 P S 0 0 32 -2,-1.0 209,-0.2 209,-0.2 63,-0.1 -0.942 360.0 360.0-135.6 146.3 4.5 -7.3 24.2 71 79 P A 0 0 95 207,-2.5 207,-2.4 -2,-0.3 -2,-0.0 -0.996 360.0 360.0-127.4 360.0 6.1 -5.8 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 0 144 0, 0.0 194,-0.1 0, 0.0 67,-0.0 0.000 360.0 360.0 360.0 124.6 7.6 -24.6 30.4 74 5 S S > - 0 0 14 192,-0.7 3,-1.7 1,-0.1 4,-0.4 -0.257 360.0-122.5 -69.4 145.4 4.7 -22.2 31.1 75 6 S Y T 3> S+ 0 0 79 1,-0.3 4,-1.6 2,-0.2 -1,-0.1 0.602 101.8 77.7 -41.4 -27.7 1.3 -22.6 33.0 76 7 S G H 3> S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.757 80.8 63.4 -68.4 -28.7 -0.5 -21.6 29.8 77 8 S V H <4>S+ 0 0 13 -3,-1.7 5,-1.8 1,-0.2 3,-0.3 0.952 110.0 38.6 -65.7 -46.8 -0.1 -25.0 28.0 78 9 S A H >45S+ 0 0 66 -4,-0.4 3,-1.6 1,-0.2 -1,-0.2 0.869 109.8 63.0 -66.8 -33.3 -2.2 -26.8 30.7 79 10 S Q H 3<5S+ 0 0 28 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.859 105.7 43.8 -64.2 -35.4 -4.6 -23.9 31.0 80 11 S I T 3<5S- 0 0 0 -4,-1.7 250,-2.9 -3,-0.3 251,-0.4 0.357 116.6-116.0 -89.4 1.7 -5.7 -24.2 27.3 81 12 S K T <>5 + 0 0 92 -3,-1.6 4,-0.6 -4,-0.2 3,-0.5 0.812 65.8 145.5 65.4 37.6 -5.9 -28.1 27.7 82 13 S A H >>< + 0 0 0 -5,-1.8 4,-1.7 1,-0.2 3,-0.6 0.820 58.5 71.8 -69.1 -35.0 -3.2 -28.8 25.2 83 14 S P H 3> S+ 0 0 51 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.835 87.2 64.1 -54.5 -30.7 -1.9 -31.9 27.2 84 15 S A H 3> S+ 0 0 22 -3,-0.5 4,-1.5 1,-0.2 -2,-0.2 0.934 105.2 46.4 -57.7 -43.6 -5.0 -33.8 26.2 85 16 S L H S+ 0 0 0 -3,-0.6 5,-2.6 -4,-0.6 4,-0.7 0.911 110.1 52.1 -61.4 -45.9 -3.9 -33.6 22.6 86 17 S H H ><5S+ 0 0 50 -4,-1.7 3,-1.1 1,-0.2 -1,-0.2 0.908 107.1 53.9 -58.8 -41.7 -0.3 -34.6 23.4 87 18 S S H 3<5S+ 0 0 108 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.868 105.3 52.5 -62.7 -35.5 -1.6 -37.6 25.2 88 19 S Q H 3<5S- 0 0 85 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.620 127.0-100.2 -73.0 -13.6 -3.5 -38.8 22.1 89 20 S G T <<5S+ 0 0 55 -3,-1.1 2,-0.6 -4,-0.7 -3,-0.2 0.569 83.8 126.9 100.8 16.4 -0.3 -38.5 20.1 90 21 S Y < + 0 0 80 -5,-2.6 -1,-0.2 -6,-0.1 -2,-0.2 -0.923 12.2 148.0-109.8 112.7 -1.0 -35.0 18.4 91 22 S T S S- 0 0 31 -2,-0.6 56,-2.7 54,-0.1 57,-0.6 0.147 74.7 -87.1-128.5 12.0 1.8 -32.5 18.9 92 23 S G > + 0 0 0 201,-0.3 3,-1.9 200,-0.2 57,-0.4 0.557 61.7 177.3 93.8 11.3 1.6 -30.5 15.7 93 24 S S T 3 + 0 0 55 1,-0.3 55,-0.2 55,-0.2 -1,-0.2 -0.130 68.1 5.7 -55.3 137.4 3.9 -32.7 13.4 94 25 S N T 3 S+ 0 0 155 53,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.595 95.5 128.3 64.0 15.1 4.2 -31.5 9.9 95 26 S V < - 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