==== 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 1TM7 . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR E.S.RADISKY,G.KWAN,C.J.KAREN LU,D.E.KOSHLAND JR. . 345 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13159.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 242 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 11.9 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 . 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 . 1 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 . 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 1 E A 0 0 126 0, 0.0 79,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 150.4 50.6 51.3 36.3 2 2 E Q - 0 0 47 75,-0.3 2,-0.3 77,-0.2 79,-0.2 -0.588 360.0-149.3 -85.5 146.5 51.8 51.4 32.7 3 3 E S - 0 0 66 77,-2.5 79,-0.5 -2,-0.2 76,-0.0 -0.914 8.2-139.2-114.6 144.3 53.2 48.4 30.9 4 4 E V - 0 0 64 -2,-0.3 5,-0.1 77,-0.2 79,-0.1 -0.916 26.0-128.8-103.2 110.7 55.9 48.5 28.2 5 5 E P >> - 0 0 18 0, 0.0 4,-1.3 0, 0.0 3,-1.1 -0.265 21.7-115.7 -58.0 147.3 55.0 46.0 25.5 6 6 E Y H 3> S+ 0 0 72 1,-0.3 4,-2.6 2,-0.2 5,-0.1 0.818 111.9 60.4 -56.8 -34.2 57.9 43.6 24.7 7 7 E G H 3> S+ 0 0 1 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.838 99.6 55.1 -67.2 -31.2 58.3 44.9 21.1 8 8 E V H <4>S+ 0 0 3 -3,-1.1 5,-1.8 1,-0.2 -1,-0.2 0.920 114.2 41.4 -64.7 -43.1 59.0 48.5 22.3 9 9 E S H ><5S+ 0 0 60 -4,-1.3 3,-1.6 1,-0.2 -2,-0.2 0.883 108.8 61.1 -69.4 -36.3 61.9 47.1 24.5 10 10 E Q H 3<5S+ 0 0 33 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.819 104.0 47.2 -63.9 -35.5 63.0 44.7 21.7 11 11 E I T 3<5S- 0 0 0 -4,-1.6 259,-2.7 -5,-0.1 260,-0.6 0.414 116.7-115.2 -85.7 1.7 63.8 47.5 19.2 12 12 E K T X>5 + 0 0 89 -3,-1.6 3,-0.9 257,-0.2 4,-0.7 0.714 66.4 145.9 73.5 26.8 65.7 49.4 22.1 13 13 E A H >>< + 0 0 0 -5,-1.8 4,-2.1 1,-0.2 3,-0.9 0.860 63.4 66.8 -60.0 -36.8 63.3 52.4 22.3 14 14 E P H 3> S+ 0 0 44 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.810 93.1 61.8 -57.8 -28.4 63.9 52.7 26.1 15 15 E A H <> S+ 0 0 23 -3,-0.9 4,-1.2 2,-0.2 -2,-0.2 0.886 106.4 44.2 -62.1 -39.0 67.5 53.7 25.3 16 16 E L H S+ 0 0 0 -3,-0.9 5,-2.5 -4,-0.7 4,-0.7 0.915 111.8 53.2 -68.3 -42.3 66.2 56.7 23.4 17 17 E H H ><5S+ 0 0 37 -4,-2.1 3,-1.1 1,-0.2 -2,-0.2 0.899 107.3 51.4 -58.5 -40.7 63.7 57.5 26.2 18 18 E S H 3<5S+ 0 0 111 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.775 105.5 55.7 -70.5 -28.2 66.5 57.4 28.9 19 19 E Q H 3<5S- 0 0 76 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.589 126.9-104.8 -71.3 -15.9 68.5 59.9 26.7 20 20 E G T <<5S+ 0 0 54 -3,-1.1 2,-0.5 -4,-0.7 -3,-0.2 0.553 80.3 127.2 104.0 15.3 65.4 62.1 26.9 21 21 E Y < + 0 0 88 -5,-2.5 -1,-0.3 -6,-0.1 -2,-0.2 -0.903 14.4 151.5-116.5 127.8 64.1 61.6 23.4 22 22 E T S S- 0 0 24 -2,-0.5 65,-2.6 63,-0.1 66,-0.5 0.162 73.3 -84.6-141.1 14.0 60.5 60.6 22.8 23 23 E G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.606 62.4 179.1 85.6 15.7 59.5 62.0 19.4 24 24 E S T 3 + 0 0 56 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.222 67.9 4.8 -55.3 135.3 58.5 65.5 20.6 25 25 E N T 3 S+ 0 0 141 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.550 95.3 128.3 67.8 12.7 57.4 67.8 17.8 26 26 E V < - 0 0 7 -3,-2.0 63,-2.8 61,-0.2 2,-0.6 -0.870 54.2-139.3 -99.6 131.1 57.6 65.1 15.1 27 27 E K E -a 89 0A 69 -2,-0.5 94,-2.1 91,-0.2 93,-2.0 -0.779 21.3-175.3 -95.2 120.3 54.4 64.9 13.1 28 28 E V E -ab 90 121A 0 61,-3.0 63,-3.0 -2,-0.6 2,-0.6 -0.969 11.9-154.1-119.7 119.4 53.4 61.2 12.3 29 29 E A E -ab 91 122A 0 92,-2.9 94,-2.6 -2,-0.5 2,-0.9 -0.844 2.7-156.6 -91.0 122.4 50.4 60.5 10.0 30 30 E V E -ab 92 123A 0 61,-2.8 63,-2.1 -2,-0.6 2,-0.8 -0.875 10.8-160.9 -95.2 103.2 48.8 57.1 10.7 31 31 E I E +a 93 0A 0 92,-2.4 94,-0.5 -2,-0.9 2,-0.2 -0.815 51.5 89.4 -91.3 104.4 47.1 56.5 7.3 32 32 E D E S-a 94 0A 0 61,-2.2 63,-2.9 -2,-0.8 64,-1.6 -0.714 92.1 -36.7-168.7-151.7 44.6 53.9 8.3 33 33 E S S S- 0 0 1 1,-0.3 28,-0.5 61,-0.2 29,-0.3 0.210 94.6 -86.9 -89.1 16.0 41.0 53.3 9.6 34 34 E G - 0 0 0 59,-0.3 2,-0.4 -4,-0.2 -1,-0.3 -0.466 40.7-100.5 104.6 173.1 41.0 56.3 11.9 35 35 E I - 0 0 0 22,-2.0 2,-1.3 -2,-0.2 57,-0.1 -0.969 23.7-122.6-137.8 130.7 42.1 56.8 15.5 36 36 E D > - 0 0 18 -2,-0.4 3,-1.8 1,-0.2 23,-0.2 -0.512 27.2-171.6 -71.6 96.5 39.9 56.8 18.6 37 37 E S T 3 S+ 0 0 57 -2,-1.3 7,-0.3 21,-1.1 -1,-0.2 0.650 76.5 68.0 -68.9 -14.2 40.8 60.2 20.0 38 38 E S T 3 S+ 0 0 88 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.496 70.2 115.1 -81.3 -4.7 38.8 59.6 23.2 39 39 E H X - 0 0 3 -3,-1.8 3,-1.7 1,-0.2 169,-0.0 -0.520 65.8-142.0 -69.2 130.1 41.3 56.9 24.3 40 40 E P T 3 S+ 0 0 63 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.667 99.0 56.7 -70.4 -12.0 43.0 58.2 27.5 41 41 E D T 3 S+ 0 0 0 33,-0.1 34,-2.5 36,-0.0 2,-0.4 0.220 102.9 65.0-101.9 16.4 46.3 56.6 26.4 42 42 E L < - 0 0 10 -3,-1.7 2,-0.5 32,-0.2 32,-0.1 -0.985 58.4-162.0-131.8 145.8 46.4 58.5 23.1 43 43 E K - 0 0 161 -2,-0.4 47,-0.6 30,-0.3 2,-0.6 -0.960 12.4-161.2-123.1 112.4 46.7 62.2 22.2 44 44 E V E -c 90 0A 28 -2,-0.5 47,-0.2 -7,-0.3 3,-0.1 -0.858 6.1-169.6 -94.9 124.9 45.6 62.9 18.6 45 45 E A E - 0 0 57 45,-2.5 2,-0.3 -2,-0.6 46,-0.2 0.657 59.8 -48.6 -85.5 -24.3 46.9 66.3 17.3 46 46 E G E +c 91 0A 17 44,-1.0 46,-2.3 11,-0.0 2,-0.3 -0.973 59.2 160.4 174.7-171.2 44.8 66.5 14.1 47 47 E G E -c 92 0A 24 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.936 22.4-128.1 154.5-175.3 43.7 64.6 11.0 48 48 E A E -c 93 0A 19 44,-1.9 46,-1.8 -2,-0.3 2,-0.5 -0.962 17.4-124.3-162.0 152.5 41.3 64.3 8.1 49 49 E S E +c 94 0A 30 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.916 17.5 179.4-110.3 134.4 39.1 61.6 6.6 50 50 E M + 0 0 37 44,-3.5 45,-0.2 -2,-0.5 -1,-0.1 0.188 55.2 107.3-104.8 6.7 39.2 60.6 2.9 51 51 E V > - 0 0 5 3,-0.5 3,-1.5 43,-0.4 45,-0.1 -0.834 64.2-148.1 -91.0 113.5 36.4 58.0 3.3 52 52 E P T 3 S+ 0 0 92 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.852 94.5 36.8 -54.4 -40.7 33.2 59.3 1.7 53 53 E S T 3 S+ 0 0 108 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.416 116.0 52.9 -94.5 5.0 30.8 57.6 4.0 54 54 E E < + 0 0 33 -3,-1.5 -3,-0.5 1,-0.1 -1,-0.2 -0.743 62.3 170.2-136.3 84.4 32.8 58.0 7.3 55 55 E T + 0 0 117 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.511 52.2 83.5 -82.1 -6.4 33.7 61.6 7.6 56 56 E N > - 0 0 70 1,-0.1 3,-1.3 -8,-0.1 -8,-0.1 -0.865 53.3-170.5-100.9 110.0 35.1 61.7 11.2 57 57 E P T 3 S+ 0 0 12 0, 0.0 -22,-2.0 0, 0.0 -1,-0.1 0.641 84.9 64.6 -71.6 -10.9 38.8 60.6 11.3 58 58 E F T 3 S+ 0 0 68 -24,-0.2 -21,-1.1 -22,-0.1 2,-0.5 0.283 87.8 77.0 -96.9 8.3 38.6 60.5 15.1 59 59 E Q < - 0 0 100 -3,-1.3 2,-0.8 -23,-0.2 -23,-0.1 -0.983 65.4-164.8-116.2 119.8 36.1 57.7 15.1 60 60 E D + 0 0 11 -2,-0.5 -26,-0.1 -26,-0.1 -24,-0.1 -0.887 12.4 175.4-110.6 102.1 37.7 54.3 14.4 61 61 E N S S+ 0 0 75 -2,-0.8 -1,-0.1 -28,-0.5 -27,-0.1 0.393 80.1 44.4 -86.2 1.0 34.9 51.8 13.5 62 62 E N S S- 0 0 37 -29,-0.3 -1,-0.1 34,-0.1 -28,-0.1 0.802 91.4-137.5-105.5 -48.1 37.4 49.0 12.7 63 63 E S S > S+ 0 0 19 -30,-0.2 4,-2.0 -29,-0.1 5,-0.2 -0.090 78.2 98.3 109.8 -24.7 40.0 49.1 15.6 64 64 E H H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.906 80.3 49.1 -63.3 -48.7 43.1 48.6 13.5 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.832 110.9 51.9 -61.1 -37.1 44.2 52.3 13.2 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 142,-0.4 0.898 110.8 47.6 -66.8 -40.2 43.8 52.8 17.0 67 67 E H H X S+ 0 0 0 -4,-2.0 4,-1.6 2,-0.2 141,-0.3 0.945 113.6 47.1 -64.6 -49.8 46.0 49.7 17.6 68 68 E V H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 3,-0.3 0.926 110.4 53.7 -58.1 -44.5 48.7 50.9 15.1 69 69 E A H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.864 104.7 54.5 -58.9 -40.7 48.6 54.4 16.6 70 70 E G H X S+ 0 0 2 -4,-1.9 4,-2.2 138,-0.3 -1,-0.2 0.826 105.5 52.2 -65.0 -31.9 49.3 53.1 20.1 71 71 E T H < S+ 0 0 5 -4,-1.6 13,-2.6 -3,-0.3 14,-0.2 0.929 115.3 43.1 -70.1 -39.6 52.4 51.3 19.0 72 72 E V H < S- 0 0 0 -4,-2.1 13,-3.0 11,-0.2 -2,-0.2 0.943 140.0 -5.8 -60.9 -49.4 53.6 54.6 17.4 73 73 E A H < + 0 0 4 -4,-2.8 -30,-0.3 10,-0.2 -3,-0.2 0.134 66.2 161.6-150.4 23.8 52.7 56.9 20.3 74 74 E A < - 0 0 0 -4,-2.2 9,-2.6 -5,-0.1 -32,-0.2 -0.274 56.1 -95.5 -54.0 140.3 50.7 55.5 23.3 75 75 E L - 0 0 45 -34,-2.5 2,-0.8 7,-0.2 4,-0.2 -0.167 23.9-120.5 -69.5 149.6 51.3 58.2 26.0 76 76 E N S S+ 0 0 111 10,-0.3 2,-0.2 6,-0.1 -1,-0.1 -0.795 70.5 101.3 -87.9 107.6 53.9 58.0 28.7 77 77 E N S S- 0 0 57 -2,-0.8 -75,-0.3 2,-0.3 -36,-0.0 -0.710 88.3 -68.1-161.5-159.2 52.0 58.0 32.0 78 78 E S S S+ 0 0 89 -2,-0.2 2,-0.3 -77,-0.1 -2,-0.1 0.196 102.1 70.2-102.0 22.8 50.7 55.6 34.6 79 79 E I S S- 0 0 61 2,-0.2 -2,-0.3 -4,-0.2 -77,-0.2 -0.906 90.0 -18.0-133.2 158.4 48.2 53.8 32.5 80 80 E G S S- 0 0 16 -2,-0.3 -77,-2.5 -79,-0.3 2,-0.2 -0.199 97.3 -28.6 64.8-135.9 48.0 51.3 29.6 81 81 E V - 0 0 5 -79,-0.2 2,-0.4 -40,-0.1 -4,-0.2 -0.486 55.7-116.8-111.1-177.0 50.9 50.8 27.3 82 82 E L - 0 0 13 -79,-0.5 -7,-0.2 -2,-0.2 -8,-0.1 -0.995 25.5-136.2-125.0 131.7 53.9 53.0 26.2 83 83 E G - 0 0 0 -9,-2.6 -11,-0.2 -2,-0.4 -10,-0.2 -0.332 22.2-115.4 -77.8 163.1 54.4 53.9 22.6 84 84 E V S S+ 0 0 0 -13,-2.6 -11,-0.2 1,-0.3 -12,-0.2 0.901 117.9 20.8 -59.8 -44.5 57.7 53.9 20.7 85 85 E A S > S+ 0 0 0 -13,-3.0 3,-1.9 -14,-0.2 -1,-0.3 -0.762 77.1 175.9-126.5 74.9 57.6 57.7 20.4 86 86 E P T 3 S+ 0 0 5 0, 0.0 -10,-0.3 0, 0.0 -63,-0.2 0.622 76.9 50.3 -69.0 -14.1 55.1 58.7 23.2 87 87 E S T 3 S+ 0 0 54 -65,-2.6 -62,-0.7 -12,-0.1 -64,-0.2 0.338 81.8 127.1 -98.9 5.1 55.5 62.5 22.6 88 88 E A < - 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