==== 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 24-NOV-04 1Y3C . 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) . 13081.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 245 71.0 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 . 29 8.4 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 . 27 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 21.4 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 . 7 3 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 1 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 0 124 0, 0.0 79,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 147.4 50.5 51.1 36.0 2 2 E Q - 0 0 49 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.609 360.0-148.6 -82.6 149.7 51.7 51.3 32.5 3 3 E S B -a 81 0A 69 77,-2.6 79,-0.6 -2,-0.2 76,-0.0 -0.928 8.7-138.0-115.3 144.5 53.1 48.2 30.7 4 4 E V - 0 0 63 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.897 26.9-127.9-102.2 110.2 55.8 48.3 28.0 5 5 E P >> - 0 0 18 0, 0.0 4,-1.4 0, 0.0 3,-1.2 -0.265 21.9-115.8 -56.2 146.4 54.8 45.9 25.2 6 6 E Y H 3> S+ 0 0 73 1,-0.3 4,-2.7 2,-0.2 5,-0.1 0.831 112.3 59.7 -55.9 -33.9 57.7 43.5 24.5 7 7 E G H 3> S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.833 99.5 55.6 -69.0 -32.0 58.1 44.8 20.9 8 8 E V H <4>S+ 0 0 3 -3,-1.2 5,-1.9 1,-0.2 -1,-0.2 0.934 114.1 41.7 -63.4 -41.8 58.9 48.4 22.1 9 9 E S H ><5S+ 0 0 60 -4,-1.4 3,-1.6 1,-0.2 -2,-0.2 0.898 108.6 60.6 -66.4 -40.1 61.7 46.9 24.2 10 10 E Q H 3<5S+ 0 0 32 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.823 104.4 47.1 -62.0 -35.1 62.8 44.6 21.5 11 11 E I T 3<5S- 0 0 0 -4,-1.7 259,-2.7 -3,-0.1 260,-0.6 0.420 116.7-116.0 -86.7 2.0 63.6 47.4 19.0 12 12 E K T X>5 + 0 0 92 -3,-1.6 3,-0.8 -4,-0.2 4,-0.7 0.734 65.4 147.4 70.6 29.3 65.5 49.2 21.9 13 13 E A H >>< + 0 0 0 -5,-1.9 4,-2.1 1,-0.2 3,-1.0 0.869 63.5 66.5 -56.9 -39.5 63.1 52.2 22.1 14 14 E P H 3> S+ 0 0 45 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.807 92.6 62.2 -56.7 -30.3 63.7 52.5 25.9 15 15 E A H <> S+ 0 0 22 -3,-0.8 4,-1.0 2,-0.2 -2,-0.2 0.874 106.7 44.0 -59.6 -37.2 67.3 53.5 25.2 16 16 E L H S+ 0 0 0 -3,-1.0 5,-2.5 -4,-0.7 4,-0.7 0.915 111.3 53.3 -71.5 -44.1 66.0 56.5 23.3 17 17 E H H ><5S+ 0 0 38 -4,-2.1 3,-1.1 1,-0.2 -2,-0.2 0.903 107.7 51.3 -57.9 -40.6 63.5 57.3 26.0 18 18 E S H 3<5S+ 0 0 110 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.758 105.1 55.8 -70.7 -27.7 66.2 57.3 28.7 19 19 E Q H 3<5S- 0 0 74 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.588 127.7-103.6 -72.1 -13.3 68.4 59.7 26.5 20 20 E G T <<5S+ 0 0 54 -3,-1.1 2,-0.5 -4,-0.7 -3,-0.2 0.544 81.3 126.6 104.3 13.3 65.3 62.0 26.7 21 21 E Y < + 0 0 86 -5,-2.5 -1,-0.3 -6,-0.1 -2,-0.2 -0.896 14.2 151.3-116.1 126.2 63.9 61.4 23.2 22 22 E T S S- 0 0 23 -2,-0.5 65,-2.7 63,-0.1 66,-0.6 0.157 73.9 -84.1-138.7 13.5 60.3 60.4 22.6 23 23 E G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.609 63.2 178.1 88.9 12.2 59.3 61.8 19.2 24 24 E S T 3 + 0 0 55 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.236 67.9 5.2 -54.8 135.0 58.3 65.3 20.4 25 25 E N T 3 S+ 0 0 142 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.544 95.8 127.9 70.5 10.4 57.3 67.7 17.6 26 26 E V < - 0 0 7 -3,-2.0 63,-2.7 61,-0.2 2,-0.6 -0.869 54.3-140.0 -98.5 132.5 57.5 64.9 15.0 27 27 E K E -b 89 0B 70 -2,-0.5 93,-2.1 91,-0.2 94,-2.0 -0.758 21.3-175.9 -97.7 121.5 54.3 64.7 12.9 28 28 E V E -bc 90 121B 0 61,-3.0 63,-3.0 -2,-0.6 2,-0.6 -0.967 12.5-153.7-122.0 119.9 53.3 61.1 12.1 29 29 E A E -bc 91 122B 0 92,-2.8 94,-2.6 -2,-0.5 2,-0.9 -0.852 2.8-156.5 -91.9 120.2 50.3 60.3 9.9 30 30 E V E -bc 92 123B 0 61,-2.7 63,-2.4 -2,-0.6 2,-0.9 -0.864 11.7-161.4 -92.3 102.6 48.7 56.9 10.6 31 31 E I E +b 93 0B 0 92,-2.5 94,-0.4 -2,-0.9 2,-0.2 -0.828 51.7 89.7 -91.0 105.1 47.0 56.3 7.1 32 32 E D E S-b 94 0B 0 61,-2.1 63,-2.9 -2,-0.9 64,-1.6 -0.688 92.7 -35.6-167.6-150.6 44.5 53.7 8.1 33 33 E S S S- 0 0 1 1,-0.3 28,-0.4 61,-0.2 29,-0.4 0.218 94.6 -89.0 -87.6 16.9 41.0 53.1 9.4 34 34 E G - 0 0 0 59,-0.3 2,-0.4 -4,-0.2 -1,-0.3 -0.471 41.6 -99.3 101.5 175.7 40.9 56.2 11.7 35 35 E I - 0 0 0 22,-2.2 2,-1.3 -2,-0.2 57,-0.1 -0.968 22.9-122.7-138.5 131.2 42.0 56.6 15.3 36 36 E D > - 0 0 18 -2,-0.4 3,-1.8 1,-0.2 23,-0.2 -0.523 27.7-172.3 -71.5 96.5 39.8 56.6 18.3 37 37 E S T 3 S+ 0 0 53 -2,-1.3 7,-0.3 21,-1.1 -1,-0.2 0.648 76.2 68.6 -69.7 -14.2 40.7 60.0 19.8 38 38 E S T 3 + 0 0 89 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.496 70.0 114.4 -79.8 -4.2 38.7 59.4 22.9 39 39 E H X - 0 0 2 -3,-1.8 3,-1.7 1,-0.2 169,-0.0 -0.541 66.6-141.5 -67.4 131.7 41.1 56.7 24.1 40 40 E P T 3 S+ 0 0 63 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.659 98.9 57.7 -72.6 -10.2 42.9 58.0 27.3 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.3 36,-0.0 2,-0.3 0.212 102.5 63.3-100.8 15.3 46.2 56.4 26.2 42 42 E L < - 0 0 9 -3,-1.7 2,-0.5 32,-0.2 32,-0.1 -0.981 59.1-160.4-133.0 149.1 46.3 58.3 22.8 43 43 E K - 0 0 159 -2,-0.3 47,-0.6 30,-0.3 2,-0.6 -0.969 13.2-160.6-125.0 112.6 46.5 62.0 22.0 44 44 E V E -d 90 0B 28 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.870 6.7-170.5 -98.2 126.0 45.4 62.7 18.4 45 45 E A E - 0 0 58 45,-2.6 2,-0.3 -2,-0.6 46,-0.2 0.652 59.6 -49.0 -87.8 -22.9 46.7 66.1 17.1 46 46 E G E +d 91 0B 16 44,-1.0 46,-2.5 11,-0.0 2,-0.3 -0.978 58.3 161.9 172.0-172.2 44.7 66.3 13.9 47 47 E G E -d 92 0B 22 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.950 22.4-128.1 154.4-176.9 43.7 64.4 10.8 48 48 E A E -d 93 0B 19 44,-2.0 46,-1.9 -2,-0.3 2,-0.5 -0.958 17.6-125.0-162.1 151.4 41.2 64.1 7.9 49 49 E S E +d 94 0B 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.930 17.9 179.5-110.1 133.4 39.0 61.5 6.4 50 50 E M + 0 0 35 44,-3.5 45,-0.2 -2,-0.5 5,-0.1 0.201 56.0 106.5-102.9 5.4 39.1 60.4 2.7 51 51 E V > - 0 0 4 3,-0.5 3,-1.5 43,-0.4 45,-0.1 -0.823 63.7-149.7 -91.6 114.1 36.4 57.8 3.2 52 52 E P T 3 S+ 0 0 91 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.850 94.0 38.2 -55.5 -39.8 33.2 59.2 1.5 53 53 E S T 3 S+ 0 0 107 1,-0.2 2,-0.3 2,-0.0 -2,-0.0 0.460 116.9 51.5 -92.9 0.6 30.7 57.4 3.9 54 54 E E < + 0 0 31 -3,-1.5 -3,-0.5 1,-0.1 -1,-0.2 -0.761 62.5 169.8-134.9 88.1 32.8 57.8 7.1 55 55 E T + 0 0 117 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.517 52.8 83.5 -85.4 -5.7 33.7 61.5 7.4 56 56 E N > - 0 0 74 1,-0.1 3,-1.3 -8,-0.1 -1,-0.1 -0.867 52.9-171.2-101.6 108.6 35.1 61.5 10.9 57 57 E P T 3 S+ 0 0 11 0, 0.0 -22,-2.2 0, 0.0 -1,-0.1 0.639 85.0 64.6 -71.0 -11.8 38.8 60.4 11.1 58 58 E F T 3 S+ 0 0 68 -24,-0.2 -21,-1.1 -22,-0.1 2,-0.5 0.285 88.1 77.0 -95.0 6.9 38.5 60.3 14.9 59 59 E Q < - 0 0 98 -3,-1.3 2,-0.8 -23,-0.2 -23,-0.1 -0.980 65.7-165.4-116.0 118.5 36.0 57.5 14.9 60 60 E D + 0 0 11 -2,-0.5 -26,-0.1 -26,-0.1 -24,-0.1 -0.862 12.3 175.2-110.4 99.3 37.6 54.2 14.2 61 61 E N S S+ 0 0 77 -2,-0.8 -1,-0.1 -28,-0.4 -27,-0.1 0.414 80.3 45.1 -82.0 0.7 34.8 51.6 13.3 62 62 E N S S- 0 0 35 -29,-0.4 -1,-0.1 34,-0.1 -28,-0.1 0.803 91.8-138.4-106.0 -48.2 37.3 48.9 12.5 63 63 E S S > S+ 0 0 18 -30,-0.2 4,-1.8 -29,-0.1 5,-0.1 -0.082 78.0 97.5 110.1 -22.7 39.8 49.0 15.4 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.891 79.5 51.0 -67.3 -47.1 43.0 48.5 13.3 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.845 110.3 51.2 -60.8 -35.8 44.0 52.1 13.0 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 142,-0.4 0.893 110.3 48.1 -68.4 -38.5 43.7 52.6 16.7 67 67 E H H X S+ 0 0 0 -4,-1.8 4,-1.7 2,-0.2 141,-0.3 0.939 113.5 47.4 -67.4 -49.8 45.9 49.6 17.4 68 68 E V H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.919 110.5 53.4 -54.1 -46.2 48.5 50.8 14.9 69 69 E A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.874 104.6 54.4 -59.9 -41.1 48.4 54.3 16.4 70 70 E G H X S+ 0 0 1 -4,-1.9 4,-2.1 138,-0.3 -1,-0.2 0.847 105.5 52.7 -66.7 -29.3 49.1 52.9 19.9 71 71 E T H < S+ 0 0 5 -4,-1.7 13,-2.7 -3,-0.2 14,-0.2 0.935 114.6 43.4 -69.1 -39.4 52.2 51.1 18.7 72 72 E V H < S- 0 0 0 -4,-2.0 13,-3.1 11,-0.2 -2,-0.2 0.935 140.1 -6.9 -62.1 -49.2 53.5 54.4 17.2 73 73 E A H < + 0 0 3 -4,-2.7 -30,-0.3 11,-0.2 -3,-0.2 0.153 65.9 161.7-152.7 23.8 52.6 56.7 20.0 74 74 E A < - 0 0 0 -4,-2.1 9,-2.7 -5,-0.2 -32,-0.2 -0.293 56.2 -95.8 -53.5 140.3 50.6 55.4 23.0 75 75 E L - 0 0 44 -34,-2.3 2,-0.9 7,-0.2 4,-0.2 -0.154 23.4-120.3 -69.8 152.3 51.2 58.0 25.7 76 76 E N S S+ 0 0 111 10,-0.3 2,-0.2 6,-0.1 -1,-0.1 -0.797 70.3 103.7 -92.9 108.4 53.8 57.8 28.5 77 77 E N S S- 0 0 56 -2,-0.9 -75,-0.3 2,-0.3 -36,-0.0 -0.697 87.5 -69.1-161.2-160.1 51.7 57.9 31.7 78 78 E S S S+ 0 0 89 -2,-0.2 2,-0.3 -77,-0.1 -2,-0.1 0.169 101.8 69.4-102.2 25.1 50.6 55.5 34.3 79 79 E I S S- 0 0 59 2,-0.2 -2,-0.3 -4,-0.2 -77,-0.2 -0.914 89.5 -16.2-135.1 162.5 48.1 53.5 32.2 80 80 E G S S- 0 0 16 -2,-0.3 -77,-2.6 -79,-0.3 2,-0.2 -0.167 98.3 -29.0 61.6-132.8 47.8 51.1 29.3 81 81 E V B -a 3 0A 5 -79,-0.2 2,-0.4 -40,-0.1 -77,-0.2 -0.538 56.2-117.3-114.1-177.2 50.8 50.6 27.1 82 82 E L - 0 0 12 -79,-0.6 -7,-0.2 -2,-0.2 -8,-0.1 -0.989 26.6-135.2-126.8 128.6 53.7 52.8 26.0 83 83 E G - 0 0 0 -9,-2.7 -11,-0.2 -2,-0.4 -10,-0.2 -0.325 21.4-115.0 -75.6 161.9 54.2 53.8 22.4 84 84 E V S S+ 0 0 0 -13,-2.7 -11,-0.2 1,-0.3 -12,-0.2 0.917 117.8 20.9 -59.2 -44.0 57.5 53.7 20.6 85 85 E A S > S+ 0 0 0 -13,-3.1 3,-2.0 -14,-0.2 -1,-0.3 -0.751 77.1 175.7-126.4 75.2 57.4 57.5 20.2 86 86 E P T 3 S+ 0 0 5 0, 0.0 -10,-0.3 0, 0.0 -63,-0.2 0.603 76.9 49.5 -70.6 -13.6 55.0 58.5 23.0 87 87 E S T 3 S+ 0 0 53 -65,-2.7 -62,-0.7 -12,-0.1 -64,-0.2 0.302 82.7 126.5 -98.9 3.3 55.4 62.3 22.4 88 88 E A < - 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