==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-JUN-04 1TM3 . COMPND 2 MOLECULE: SUBTILISIN BPN' PRECURSOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR E.S.RADISKY,G.KWAN,C.J.KAREN LU,D.E.KOSHLAND JR. . 344 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13048.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 246 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 12.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 8.7 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 . 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 1 3 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 2 1 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 0 125 0, 0.0 79,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 149.9 50.6 51.3 36.6 2 2 E Q - 0 0 49 75,-0.3 2,-0.4 77,-0.2 79,-0.2 -0.561 360.0-149.4 -84.4 145.8 51.9 51.4 33.0 3 3 E S B -a 81 0A 67 77,-2.6 79,-0.7 -2,-0.2 76,-0.0 -0.926 8.8-138.6-113.8 144.2 53.3 48.4 31.1 4 4 E V - 0 0 64 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.911 25.9-129.2-100.9 108.9 55.9 48.5 28.4 5 5 E P >> - 0 0 17 0, 0.0 4,-1.3 0, 0.0 3,-1.1 -0.229 22.3-115.9 -56.0 148.3 55.0 46.0 25.7 6 6 E Y H 3> S+ 0 0 72 1,-0.3 4,-2.6 2,-0.2 5,-0.1 0.828 111.8 60.8 -59.0 -31.0 57.9 43.7 24.8 7 7 E G H 3> S+ 0 0 0 2,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.833 99.3 55.6 -69.6 -30.9 58.2 45.0 21.3 8 8 E V H <4>S+ 0 0 3 -3,-1.1 5,-1.8 1,-0.2 -1,-0.2 0.931 114.0 40.8 -65.7 -42.0 59.0 48.5 22.5 9 9 E S H ><5S+ 0 0 61 -4,-1.3 3,-1.5 1,-0.2 -2,-0.2 0.870 108.6 62.1 -68.8 -36.8 61.9 47.1 24.6 10 10 E Q H 3<5S+ 0 0 36 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.843 104.2 45.9 -63.3 -35.2 63.0 44.8 21.8 11 11 E I T 3<5S- 0 0 0 -4,-1.6 259,-2.5 -3,-0.1 260,-0.6 0.428 117.3-114.6 -88.2 2.3 63.8 47.6 19.4 12 12 E K T X>5 + 0 0 89 -3,-1.5 3,-0.9 257,-0.2 4,-0.8 0.712 65.7 146.9 72.7 28.6 65.6 49.4 22.3 13 13 E A H >>< + 0 0 0 -5,-1.8 4,-2.1 1,-0.2 3,-0.9 0.877 63.9 65.6 -59.2 -37.6 63.3 52.4 22.5 14 14 E P H 3> S+ 0 0 44 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.820 93.5 62.1 -59.3 -27.2 63.8 52.8 26.3 15 15 E A H <> S+ 0 0 24 -3,-0.9 4,-1.1 2,-0.2 -2,-0.2 0.891 106.5 44.1 -64.5 -37.0 67.5 53.7 25.5 16 16 E L H S+ 0 0 0 -3,-0.9 5,-2.5 -4,-0.8 4,-0.6 0.919 111.5 53.5 -69.2 -43.1 66.2 56.8 23.6 17 17 E H H ><5S+ 0 0 35 -4,-2.1 3,-1.4 1,-0.2 -2,-0.2 0.913 107.3 51.5 -57.2 -42.5 63.7 57.6 26.3 18 18 E S H 3<5S+ 0 0 110 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.757 105.2 55.2 -68.8 -25.1 66.5 57.5 29.0 19 19 E Q H 3<5S- 0 0 75 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.558 127.6-102.8 -74.6 -14.3 68.6 59.9 26.9 20 20 E G T <<5S+ 0 0 54 -3,-1.4 2,-0.5 -4,-0.6 -3,-0.2 0.565 81.9 126.5 104.4 15.1 65.5 62.2 27.0 21 21 E Y < + 0 0 87 -5,-2.5 -1,-0.3 -6,-0.1 -2,-0.2 -0.925 14.1 150.6-117.9 122.6 64.1 61.6 23.5 22 22 E T S S- 0 0 24 -2,-0.5 65,-2.6 63,-0.1 66,-0.5 0.172 73.9 -84.4-136.1 14.7 60.5 60.6 23.0 23 23 E G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.570 63.1 177.9 88.6 13.1 59.5 62.0 19.6 24 24 E S T 3 + 0 0 56 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.193 67.4 4.3 -56.9 134.5 58.6 65.5 20.8 25 25 E N T 3 S+ 0 0 140 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.571 95.6 128.3 67.3 14.5 57.4 67.9 18.0 26 26 E V < - 0 0 7 -3,-2.0 63,-2.9 61,-0.2 2,-0.6 -0.893 54.2-139.6-100.7 132.1 57.6 65.2 15.4 27 27 E K E -b 89 0B 72 -2,-0.5 94,-2.0 91,-0.2 93,-2.0 -0.801 21.2-176.1 -97.7 117.9 54.4 64.9 13.3 28 28 E V E -bc 90 121B 0 61,-3.0 63,-3.0 -2,-0.6 2,-0.6 -0.969 12.1-154.1-117.6 119.7 53.4 61.2 12.5 29 29 E A E -bc 91 122B 0 92,-2.8 94,-2.8 -2,-0.5 2,-0.8 -0.850 3.0-155.9 -91.1 123.6 50.3 60.5 10.3 30 30 E V E -bc 92 123B 1 61,-2.8 63,-2.2 -2,-0.6 2,-0.8 -0.887 10.6-160.5 -95.9 104.9 48.7 57.1 10.9 31 31 E I E +bc 93 124B 0 92,-2.4 94,-0.5 -2,-0.8 2,-0.2 -0.826 51.9 90.4 -94.1 105.4 47.0 56.5 7.6 32 32 E D E S-b 94 0B 0 61,-2.1 63,-2.9 -2,-0.8 64,-1.6 -0.692 92.0 -38.1-168.8-151.4 44.5 54.0 8.6 33 33 E S S S- 0 0 1 1,-0.4 28,-0.5 61,-0.2 29,-0.3 0.183 94.4 -87.7 -91.3 15.6 40.9 53.4 9.9 34 34 E G - 0 0 0 59,-0.3 -1,-0.4 -4,-0.2 2,-0.3 -0.451 40.9-100.3 104.9 176.5 40.9 56.4 12.2 35 35 E I - 0 0 0 22,-2.0 2,-1.3 -2,-0.2 57,-0.1 -0.975 23.9-121.9-140.2 130.1 42.1 56.8 15.8 36 36 E D > - 0 0 18 -2,-0.3 3,-1.7 1,-0.2 23,-0.2 -0.536 27.3-171.0 -71.0 96.6 39.8 56.8 18.9 37 37 E S T 3 S+ 0 0 58 -2,-1.3 7,-0.3 21,-1.2 -1,-0.2 0.684 76.9 68.7 -66.2 -16.8 40.8 60.3 20.3 38 38 E S T 3 + 0 0 89 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.523 70.0 114.5 -78.9 -8.0 38.8 59.6 23.5 39 39 E H X - 0 0 3 -3,-1.7 3,-1.8 1,-0.2 169,-0.0 -0.504 65.3-143.0 -66.6 128.3 41.3 56.9 24.6 40 40 E P T 3 S+ 0 0 64 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.668 98.5 57.7 -69.9 -11.8 43.0 58.2 27.8 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.3 0.218 103.3 63.7-100.9 15.5 46.4 56.6 26.7 42 42 E L < - 0 0 10 -3,-1.8 2,-0.5 32,-0.2 32,-0.1 -0.980 58.5-161.5-133.3 148.2 46.4 58.6 23.4 43 43 E K - 0 0 161 -2,-0.3 47,-0.7 30,-0.3 2,-0.6 -0.961 12.5-161.4-126.6 112.4 46.7 62.2 22.4 44 44 E V E -d 90 0B 28 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.860 5.8-169.1 -96.5 123.7 45.6 63.0 18.9 45 45 E A E - 0 0 57 45,-2.6 2,-0.3 -2,-0.6 46,-0.2 0.638 59.4 -52.4 -86.8 -22.1 46.9 66.3 17.6 46 46 E G E +d 91 0B 16 44,-1.0 46,-2.5 11,-0.0 2,-0.3 -0.977 58.4 160.2 170.5-169.2 44.7 66.5 14.4 47 47 E G E -d 92 0B 24 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.944 23.0-124.1 152.4-172.8 43.7 64.7 11.3 48 48 E A E -d 93 0B 19 44,-1.9 46,-1.9 -2,-0.3 2,-0.5 -0.962 17.4-124.0-165.5 150.4 41.2 64.3 8.4 49 49 E S E +d 94 0B 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.920 16.9 179.8-110.5 133.7 39.0 61.7 6.9 50 50 E M + 0 0 37 44,-3.5 45,-0.1 -2,-0.5 59,-0.1 0.126 56.0 108.0-105.3 10.0 39.1 60.7 3.2 51 51 E V > - 0 0 5 3,-0.5 3,-1.6 43,-0.4 45,-0.1 -0.845 63.7-149.2 -94.3 111.1 36.3 58.0 3.7 52 52 E P T 3 S+ 0 0 90 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.857 94.3 36.7 -50.6 -42.4 33.1 59.4 2.0 53 53 E S T 3 S+ 0 0 107 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.441 116.0 54.2 -93.9 2.5 30.7 57.7 4.4 54 54 E E < + 0 0 31 -3,-1.6 -3,-0.5 1,-0.1 -1,-0.2 -0.746 60.9 169.9-134.4 85.8 32.7 58.1 7.6 55 55 E T + 0 0 119 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.521 52.7 83.8 -83.7 -7.1 33.6 61.8 8.0 56 56 E N > - 0 0 69 1,-0.1 3,-1.3 -8,-0.1 -1,-0.1 -0.860 52.0-172.1 -99.8 108.7 35.0 61.7 11.5 57 57 E P T 3 S+ 0 0 10 0, 0.0 -22,-2.0 0, 0.0 -1,-0.1 0.650 84.5 64.4 -70.9 -12.3 38.8 60.7 11.6 58 58 E F T 3 S+ 0 0 67 -24,-0.2 -21,-1.2 -22,-0.1 2,-0.5 0.264 88.4 77.4 -97.0 9.1 38.6 60.6 15.4 59 59 E Q < - 0 0 100 -3,-1.3 2,-0.8 -23,-0.2 -23,-0.1 -0.988 64.7-164.6-116.6 121.5 36.1 57.7 15.4 60 60 E D + 0 0 12 -2,-0.5 -26,-0.1 -26,-0.1 -24,-0.1 -0.881 12.7 174.9-113.0 101.4 37.6 54.4 14.7 61 61 E N S S+ 0 0 77 -2,-0.8 -1,-0.1 -28,-0.5 -27,-0.1 0.377 80.3 44.5 -86.5 1.6 34.9 51.9 13.8 62 62 E N S S- 0 0 36 -29,-0.3 -1,-0.1 34,-0.1 -28,-0.1 0.782 91.5-137.7-106.1 -49.1 37.3 49.1 13.0 63 63 E S S > S+ 0 0 18 -30,-0.2 4,-1.9 -29,-0.1 5,-0.1 -0.055 78.1 97.7 111.9 -22.8 39.9 49.2 15.9 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.918 79.8 49.8 -66.8 -49.0 43.0 48.7 13.8 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.838 110.7 52.3 -60.7 -33.7 44.1 52.4 13.4 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 142,-0.4 0.910 110.2 47.3 -69.7 -39.2 43.8 52.8 17.2 67 67 E H H X S+ 0 0 0 -4,-1.9 4,-1.6 2,-0.2 141,-0.3 0.949 113.7 47.5 -65.3 -49.7 46.0 49.8 17.9 68 68 E V H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 3,-0.3 0.926 110.1 54.0 -57.1 -44.3 48.6 50.9 15.3 69 69 E A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.866 104.5 54.5 -59.8 -39.7 48.5 54.5 16.8 70 70 E G H X S+ 0 0 1 -4,-1.9 4,-2.1 138,-0.3 -1,-0.2 0.820 105.0 52.6 -65.6 -32.5 49.2 53.1 20.3 71 71 E T H < S+ 0 0 5 -4,-1.6 13,-2.6 -3,-0.3 14,-0.3 0.927 114.8 43.2 -68.5 -40.0 52.3 51.3 19.1 72 72 E V H < S- 0 0 0 -4,-2.0 13,-3.0 11,-0.2 -2,-0.2 0.936 139.6 -5.8 -62.0 -47.8 53.6 54.6 17.6 73 73 E A H < + 0 0 4 -4,-2.7 -30,-0.3 11,-0.2 -3,-0.2 0.150 66.4 161.8-152.7 24.9 52.7 56.9 20.4 74 74 E A < - 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