==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 23-NOV-04 1Y33 . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR E.S.RADISKY,C.J.LU,G.KWAN,D.E.KOSHLAND JR. . 345 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13241.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 241 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 43 12.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 8.1 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 . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 26 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 21.2 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 2 1 0 1 0 1 1 1 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 2 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 . 8 2 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 . 2 0 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 0 126 0, 0.0 79,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 145.4 50.5 51.3 36.4 2 2 E Q - 0 0 50 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.578 360.0-148.6 -83.4 149.6 51.7 51.5 32.8 3 3 E S B -a 81 0A 66 77,-2.7 79,-0.7 -2,-0.2 76,-0.0 -0.920 8.0-139.6-116.6 144.9 53.1 48.4 31.0 4 4 E V - 0 0 65 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.903 26.4-128.8-104.0 109.7 55.8 48.5 28.3 5 5 E P >> - 0 0 18 0, 0.0 4,-1.3 0, 0.0 3,-0.9 -0.228 22.3-114.5 -57.9 149.2 54.8 46.0 25.6 6 6 E Y H 3> S+ 0 0 73 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.840 112.0 60.5 -57.6 -32.7 57.7 43.6 24.7 7 7 E G H 3> S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.859 99.2 55.1 -68.7 -34.2 58.1 44.9 21.2 8 8 E V H <4>S+ 0 0 3 -3,-0.9 5,-1.8 1,-0.2 -1,-0.2 0.933 114.0 42.1 -63.0 -42.8 58.9 48.5 22.3 9 9 E S H ><5S+ 0 0 59 -4,-1.3 3,-1.5 1,-0.2 -2,-0.2 0.871 108.5 60.4 -66.5 -38.6 61.7 47.1 24.5 10 10 E Q H 3<5S+ 0 0 32 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.845 104.4 47.4 -63.8 -35.1 62.8 44.7 21.7 11 11 E I T 3<5S- 0 0 0 -4,-1.8 259,-2.6 -5,-0.1 260,-0.5 0.401 117.0-115.6 -83.7 3.2 63.6 47.5 19.3 12 12 E K T X>5 + 0 0 89 -3,-1.5 3,-0.8 257,-0.2 4,-0.8 0.712 65.8 146.6 68.3 28.3 65.5 49.3 22.1 13 13 E A H >>< + 0 0 0 -5,-1.8 4,-2.2 1,-0.2 3,-0.8 0.870 63.6 66.4 -57.3 -38.0 63.1 52.3 22.3 14 14 E P H 3> S+ 0 0 45 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.837 92.5 62.3 -58.4 -27.6 63.7 52.6 26.1 15 15 E A H <> S+ 0 0 23 -3,-0.8 4,-1.0 2,-0.2 -2,-0.2 0.894 106.9 43.6 -63.3 -36.8 67.4 53.6 25.4 16 16 E L H S+ 0 0 0 -3,-0.8 5,-2.5 -4,-0.8 4,-0.7 0.918 111.5 53.8 -71.2 -42.8 66.1 56.7 23.5 17 17 E H H ><5S+ 0 0 38 -4,-2.2 3,-1.1 1,-0.2 -2,-0.2 0.907 107.3 51.2 -57.6 -42.8 63.5 57.4 26.2 18 18 E S H 3<5S+ 0 0 110 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.776 105.0 56.0 -66.4 -28.6 66.3 57.4 28.9 19 19 E Q H 3<5S- 0 0 74 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.586 126.9-104.0 -74.6 -12.1 68.4 59.8 26.8 20 20 E G T <<5S+ 0 0 56 -3,-1.1 2,-0.5 -4,-0.7 -3,-0.2 0.572 81.2 126.7 103.2 14.1 65.3 62.1 26.9 21 21 E Y < + 0 0 86 -5,-2.5 -1,-0.3 -6,-0.1 -2,-0.2 -0.923 14.8 151.3-115.4 127.6 63.9 61.6 23.4 22 22 E T S S- 0 0 23 -2,-0.5 65,-2.6 63,-0.1 66,-0.5 0.136 74.1 -83.1-141.4 16.0 60.3 60.5 22.8 23 23 E G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.625 63.7 178.7 87.1 15.6 59.3 62.0 19.4 24 24 E S T 3 + 0 0 57 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.242 68.0 5.1 -54.0 133.1 58.4 65.5 20.7 25 25 E N T 3 S+ 0 0 143 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.488 96.1 129.7 73.0 5.5 57.3 67.9 17.9 26 26 E V < - 0 0 7 -3,-2.0 63,-3.0 61,-0.2 2,-0.6 -0.804 53.0-140.6 -94.9 130.0 57.5 65.1 15.3 27 27 E K E -b 89 0B 70 -2,-0.5 93,-2.0 91,-0.2 94,-1.9 -0.792 21.0-175.7 -96.6 118.3 54.3 64.9 13.2 28 28 E V E -bc 90 121B 0 61,-2.9 63,-3.0 -2,-0.6 2,-0.6 -0.964 12.5-154.3-119.3 121.3 53.2 61.3 12.4 29 29 E A E -bc 91 122B 0 92,-2.8 94,-2.7 -2,-0.5 2,-0.9 -0.845 2.3-158.0 -94.1 120.0 50.2 60.5 10.1 30 30 E V E -bc 92 123B 0 61,-2.8 63,-2.3 -2,-0.6 2,-0.8 -0.880 10.7-161.4 -94.1 103.1 48.6 57.2 10.8 31 31 E I E +b 93 0B 0 92,-2.5 94,-0.5 -2,-0.9 2,-0.2 -0.833 51.7 89.6 -95.0 108.0 46.9 56.6 7.4 32 32 E D E S-b 94 0B 0 61,-2.1 63,-3.2 -2,-0.8 64,-1.3 -0.673 93.2 -36.3-171.8-152.0 44.3 54.0 8.4 33 33 E S S S- 0 0 3 1,-0.4 29,-0.4 61,-0.2 28,-0.3 0.172 94.4 -88.7 -90.5 14.7 40.8 53.5 9.8 34 34 E G - 0 0 0 59,-0.3 -1,-0.4 -4,-0.3 2,-0.3 -0.443 41.1 -98.6 105.2 177.4 40.8 56.6 12.0 35 35 E I - 0 0 0 22,-2.0 2,-1.2 -2,-0.1 57,-0.1 -0.975 23.8-122.8-139.7 128.8 42.0 56.9 15.7 36 36 E D > - 0 0 17 -2,-0.3 3,-1.6 1,-0.2 23,-0.2 -0.553 27.5-171.9 -71.2 101.1 39.7 56.9 18.7 37 37 E S T 3 S+ 0 0 54 -2,-1.2 7,-0.3 21,-1.1 -1,-0.2 0.672 76.7 69.1 -72.9 -14.4 40.7 60.3 20.2 38 38 E S T 3 S+ 0 0 89 20,-0.4 -1,-0.3 -3,-0.1 -2,-0.1 0.559 70.2 113.6 -77.9 -9.5 38.7 59.7 23.4 39 39 E H X - 0 0 3 -3,-1.6 3,-1.7 1,-0.2 169,-0.0 -0.495 66.8-141.2 -66.3 130.0 41.1 56.9 24.5 40 40 E P T 3 S+ 0 0 62 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.662 99.0 56.2 -69.5 -12.7 42.9 58.2 27.7 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.4 0.212 102.9 65.3-102.1 15.2 46.2 56.6 26.6 42 42 E L < - 0 0 9 -3,-1.7 2,-0.5 32,-0.2 32,-0.1 -0.977 57.9-162.1-130.8 148.3 46.3 58.5 23.3 43 43 E K - 0 0 158 -2,-0.4 47,-0.6 30,-0.3 2,-0.5 -0.960 12.2-161.2-124.8 115.0 46.5 62.2 22.3 44 44 E V E -d 90 0B 27 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.857 6.2-169.5 -99.9 127.4 45.5 63.0 18.8 45 45 E A E - 0 0 57 45,-2.7 2,-0.3 -2,-0.5 46,-0.2 0.645 59.3 -51.9 -89.7 -22.1 46.8 66.3 17.5 46 46 E G E +d 91 0B 16 44,-1.0 46,-2.5 11,-0.1 2,-0.3 -0.981 58.3 159.2 172.4-168.2 44.7 66.5 14.3 47 47 E G E -d 92 0B 23 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.937 23.0-125.8 150.3-172.2 43.6 64.7 11.1 48 48 E A E -d 93 0B 20 44,-1.9 46,-1.9 -2,-0.3 2,-0.5 -0.964 18.1-121.5-165.4 152.9 41.1 64.4 8.3 49 49 E S E -d 94 0B 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.924 15.7-177.5-110.0 134.2 38.9 61.8 6.7 50 50 E M + 0 0 36 44,-3.3 45,-0.1 -2,-0.5 -1,-0.1 0.246 57.7 105.0-101.4 4.1 39.1 60.8 3.0 51 51 E V > - 0 0 3 3,-0.5 3,-1.6 43,-0.4 45,-0.1 -0.824 67.4-145.1 -90.4 112.8 36.1 58.3 3.3 52 52 E P T 3 S+ 0 0 94 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.866 94.1 33.4 -52.5 -41.8 33.1 60.0 1.6 53 53 E S T 3 S+ 0 0 104 1,-0.2 2,-0.4 -3,-0.1 -2,-0.0 0.415 115.1 58.1 -98.7 6.9 30.4 58.7 3.9 54 54 E E < + 0 0 49 -3,-1.6 -3,-0.5 1,-0.1 -1,-0.2 -0.752 60.7 168.3-135.7 82.5 32.5 58.6 7.2 55 55 E T + 0 0 115 -2,-0.4 -6,-0.4 -3,-0.2 -1,-0.1 0.465 48.9 86.5 -85.1 -5.2 33.6 62.1 7.8 56 56 E N > - 0 0 69 1,-0.1 3,-1.1 -8,-0.1 -1,-0.1 -0.852 48.6-175.6-100.9 108.1 34.9 61.9 11.3 57 57 E P T 3 S+ 0 0 10 0, 0.0 -22,-2.0 0, 0.0 -1,-0.1 0.582 81.8 65.2 -74.0 -9.8 38.6 60.7 11.5 58 58 E F T 3 S+ 0 0 68 -24,-0.2 -21,-1.1 -22,-0.1 2,-0.5 0.259 88.1 77.5 -97.6 8.4 38.5 60.6 15.3 59 59 E Q < - 0 0 99 -3,-1.1 2,-0.8 -23,-0.2 -23,-0.1 -0.985 63.5-168.9-117.5 119.7 35.9 57.8 15.3 60 60 E D + 0 0 10 -2,-0.5 -26,-0.1 1,-0.1 -24,-0.1 -0.834 14.0 170.1-114.8 93.9 37.4 54.4 14.6 61 61 E N S S+ 0 0 92 -2,-0.8 -1,-0.1 -28,-0.3 -27,-0.1 0.470 79.6 52.0 -84.1 -0.3 34.6 51.9 13.9 62 62 E N S S- 0 0 31 -29,-0.4 -1,-0.2 34,-0.1 -28,-0.1 0.840 91.4-143.1 -95.0 -45.1 37.1 49.4 12.8 63 63 E S S > S+ 0 0 19 -30,-0.2 4,-1.5 -29,-0.0 5,-0.2 -0.097 75.2 96.9 105.7 -23.5 39.6 49.3 15.7 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 3,-0.4 0.922 79.3 49.5 -66.1 -50.0 42.7 48.8 13.6 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.831 109.6 53.7 -60.6 -35.8 43.9 52.5 13.3 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 142,-0.3 0.878 109.7 46.8 -64.3 -38.3 43.6 52.9 17.1 67 67 E H H X S+ 0 0 0 -4,-1.5 4,-1.5 -3,-0.4 141,-0.3 0.938 113.2 49.0 -69.9 -48.9 45.8 49.8 17.7 68 68 E V H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 3,-0.3 0.910 110.4 51.9 -54.7 -47.3 48.4 51.0 15.2 69 69 E A H X S+ 0 0 0 -4,-2.3 4,-2.9 -5,-0.2 -1,-0.2 0.870 104.5 56.2 -62.3 -39.3 48.5 54.5 16.7 70 70 E G H X S+ 0 0 1 -4,-1.8 4,-2.0 138,-0.3 -1,-0.2 0.835 105.3 51.5 -62.1 -31.6 49.1 53.1 20.2 71 71 E T H < S+ 0 0 6 -4,-1.5 13,-2.6 -3,-0.3 14,-0.3 0.931 115.2 43.3 -70.7 -40.7 52.2 51.3 19.0 72 72 E V H < S- 0 0 0 -4,-2.0 13,-3.0 11,-0.2 -2,-0.2 0.943 139.6 -6.4 -59.4 -50.2 53.4 54.6 17.5 73 73 E A H < + 0 0 3 -4,-2.9 -30,-0.3 11,-0.2 -3,-0.2 0.109 66.6 161.3-151.8 24.5 52.6 56.9 20.3 74 74 E A < - 0 0 0 -4,-2.0 9,-2.4 -5,-0.2 -32,-0.2 -0.293 55.8 -94.3 -54.6 142.1 50.6 55.6 23.3 75 75 E L - 0 0 46 -34,-2.5 2,-0.8 7,-0.2 4,-0.2 -0.148 23.7-121.5 -69.8 150.8 51.2 58.2 26.1 76 76 E N S S+ 0 0 111 10,-0.3 2,-0.2 6,-0.1 -1,-0.1 -0.805 70.3 101.0 -88.9 108.1 53.8 58.0 28.8 77 77 E N S S- 0 0 57 -2,-0.8 -75,-0.3 2,-0.3 -36,-0.0 -0.742 88.6 -67.8-163.0-158.0 51.9 58.1 32.0 78 78 E S S S+ 0 0 89 -2,-0.2 2,-0.3 -77,-0.1 -2,-0.1 0.173 101.6 71.9-102.9 20.3 50.6 55.6 34.7 79 79 E I S S- 0 0 60 2,-0.2 -2,-0.3 -4,-0.2 -77,-0.2 -0.919 89.6 -20.5-131.8 158.6 48.1 53.8 32.5 80 80 E G S S- 0 0 16 -2,-0.3 -77,-2.7 -79,-0.3 2,-0.2 -0.162 98.4 -24.8 61.9-134.9 47.8 51.3 29.7 81 81 E V B -a 3 0A 4 -79,-0.2 2,-0.4 -77,-0.1 -77,-0.2 -0.580 55.8-120.9-110.5 172.9 50.8 50.8 27.4 82 82 E L - 0 0 13 -79,-0.7 -7,-0.2 -2,-0.2 -8,-0.1 -0.972 26.7-136.7-115.7 134.3 53.7 53.0 26.4 83 83 E G - 0 0 0 -9,-2.4 -11,-0.2 -2,-0.4 -10,-0.2 -0.368 21.7-112.9 -84.8 167.4 54.3 53.8 22.8 84 84 E V S S+ 0 0 0 -13,-2.6 -11,-0.2 1,-0.3 -12,-0.2 0.918 117.5 20.1 -61.9 -44.9 57.5 53.8 20.8 85 85 E A S > S+ 0 0 0 -13,-3.0 3,-2.1 -14,-0.3 -1,-0.3 -0.735 77.2 177.0-125.8 75.9 57.4 57.7 20.5 86 86 E P T 3 S+ 0 0 6 0, 0.0 -10,-0.3 0, 0.0 -63,-0.2 0.611 77.4 49.6 -68.7 -10.4 55.0 58.7 23.3 87 87 E S T 3 S+ 0 0 53 -65,-2.6 -62,-0.7 -12,-0.1 -64,-0.2 0.332 81.8 126.7-103.1 3.1 55.4 62.5 22.6 88 88 E A < - 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