==== 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 02-JUN-99 1UBN . COMPND 2 MOLECULE: PROTEIN (SELENOSUBTILISIN BPN); . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR D.E.MCREE,M.MCTIGUE,D.HILVERT . 275 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9923.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 188 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 5.1 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 . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 20 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 23.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 1 2 1 0 0 0 2 0 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 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 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 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 A A 0 0 125 0, 0.0 79,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 156.2 83.6 -7.7 5.8 2 2 A Q B -a 80 0A 49 77,-0.2 2,-0.4 75,-0.1 79,-0.2 -0.881 360.0-155.5-111.7 143.1 80.7 -6.1 7.5 3 3 A S - 0 0 64 77,-2.7 79,-0.3 -2,-0.4 76,-0.0 -0.943 14.7-135.5-115.4 143.8 77.1 -6.7 6.7 4 4 A V - 0 0 64 -2,-0.4 79,-0.1 77,-0.2 77,-0.1 -0.875 31.0-125.0 -93.0 112.6 74.3 -4.2 7.5 5 5 A P >> - 0 0 18 0, 0.0 3,-1.4 0, 0.0 4,-1.0 -0.362 23.1-113.6 -55.7 149.4 71.4 -6.3 8.9 6 6 A Y H 3> S+ 0 0 72 1,-0.3 4,-2.5 2,-0.2 3,-0.2 0.806 112.0 59.1 -60.3 -35.1 68.1 -5.7 6.9 7 7 A G H 3> S+ 0 0 1 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.761 96.8 59.3 -65.8 -28.7 66.3 -4.0 9.8 8 8 A V H <4>S+ 0 0 2 -3,-1.4 5,-1.9 1,-0.2 -1,-0.2 0.911 114.1 38.9 -65.3 -46.6 68.9 -1.2 10.2 9 9 A S H ><5S+ 0 0 60 -4,-1.0 3,-1.8 3,-0.2 -2,-0.2 0.877 109.8 61.2 -69.3 -40.0 68.1 -0.3 6.5 10 10 A Q H 3<5S+ 0 0 34 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.896 106.6 45.0 -63.2 -39.0 64.3 -0.9 7.0 11 11 A I T 3<5S- 0 0 0 -4,-2.1 259,-2.3 -5,-0.1 260,-0.6 0.363 118.1-116.9 -80.2 5.3 64.0 1.8 9.7 12 12 A K T <>5 + 0 0 91 -3,-1.8 4,-0.7 257,-0.2 3,-0.5 0.689 65.8 144.9 64.4 34.6 66.1 4.1 7.4 13 13 A A H >>< + 0 0 0 -5,-1.9 4,-1.6 1,-0.2 3,-0.9 0.868 59.8 66.1 -65.8 -40.4 69.0 4.5 9.7 14 14 A P H 3> S+ 0 0 43 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.866 92.7 65.9 -56.8 -28.3 71.8 4.6 6.9 15 15 A A H 3> S+ 0 0 26 -3,-0.5 4,-1.5 1,-0.3 -2,-0.2 0.930 104.6 41.2 -58.7 -45.1 70.4 7.9 5.8 16 16 A L H <<>S+ 0 0 1 -3,-0.9 5,-2.7 -4,-0.7 4,-0.3 0.884 110.4 56.6 -76.0 -32.7 71.3 9.6 8.9 17 17 A H H ><5S+ 0 0 33 -4,-1.6 3,-1.5 1,-0.2 -1,-0.2 0.885 105.2 53.5 -64.1 -38.7 74.7 7.9 9.1 18 18 A S H 3<5S+ 0 0 106 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.863 107.2 51.9 -58.7 -40.0 75.4 9.4 5.6 19 19 A Q T 3<5S- 0 0 92 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.453 127.2-102.8 -74.8 -3.8 74.5 12.8 7.1 20 20 A G T < 5S+ 0 0 53 -3,-1.5 2,-0.7 1,-0.3 -3,-0.2 0.576 81.6 130.0 92.3 7.6 77.0 12.2 9.9 21 21 A Y < + 0 0 70 -5,-2.7 -1,-0.3 1,-0.1 -2,-0.2 -0.913 12.0 144.2-101.3 109.9 74.5 11.3 12.6 22 22 A T S S- 0 0 26 -2,-0.7 65,-2.6 63,-0.1 66,-0.5 0.236 73.4 -91.8-124.5 2.5 75.6 8.1 14.3 23 23 A G > - 0 0 0 210,-0.2 3,-2.1 1,-0.2 66,-0.4 0.545 58.5-180.0 96.3 14.6 74.5 8.7 18.0 24 24 A S T 3 + 0 0 51 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.188 66.3 1.5 -56.9 136.5 77.8 10.2 19.3 25 25 A N T 3 S+ 0 0 138 62,-0.7 2,-0.4 1,-0.2 -1,-0.3 0.409 95.3 127.1 68.3 8.5 77.9 11.1 22.9 26 26 A V < - 0 0 10 -3,-2.1 63,-3.4 61,-0.1 2,-0.5 -0.766 54.9-137.9 -94.3 141.4 74.3 9.8 23.5 27 27 A K E -b 89 0B 66 -2,-0.4 93,-2.2 61,-0.2 94,-1.9 -0.897 20.2-174.3-109.3 125.7 74.2 7.4 26.5 28 28 A V E -bc 90 121B 0 61,-2.9 63,-2.5 -2,-0.5 2,-0.5 -0.980 11.8-153.6-123.0 123.3 72.1 4.3 26.2 29 29 A A E -bc 91 122B 0 92,-2.8 94,-2.8 -2,-0.5 2,-0.8 -0.838 4.6-157.1 -96.1 130.7 71.6 1.9 29.1 30 30 A V E -bc 92 123B 1 61,-2.7 63,-2.2 -2,-0.5 2,-0.8 -0.949 8.4-160.4-110.2 102.8 70.9 -1.7 28.0 31 31 A I E +bc 93 124B 0 92,-2.1 94,-0.5 -2,-0.8 2,-0.2 -0.806 51.6 90.5 -88.7 105.4 69.1 -3.1 31.1 32 32 A D E S-b 94 0B 0 61,-2.3 63,-3.2 -2,-0.8 64,-1.7 -0.644 92.1 -39.5-168.4-146.1 69.5 -6.8 30.4 33 33 A S S S- 0 0 2 1,-0.4 29,-0.4 61,-0.2 28,-0.4 0.066 93.7 -85.0 -98.8 18.5 71.9 -9.8 31.1 34 34 A G - 0 0 1 59,-0.3 -1,-0.4 -4,-0.2 2,-0.3 -0.363 38.9-105.4 104.2 172.6 75.2 -8.0 30.6 35 35 A I - 0 0 1 22,-1.7 2,-1.7 30,-0.1 57,-0.1 -0.976 22.5-125.2-140.4 124.7 77.2 -7.1 27.5 36 36 A D > - 0 0 21 -2,-0.3 3,-2.2 1,-0.2 23,-0.1 -0.527 26.0-170.1 -71.7 93.5 80.4 -8.9 26.5 37 37 A S T 3 S+ 0 0 53 -2,-1.7 7,-0.3 21,-0.5 -1,-0.2 0.562 77.3 66.9 -60.0 -15.7 82.7 -5.9 26.2 38 38 A S T 3 + 0 0 89 20,-0.3 -1,-0.3 5,-0.1 -2,-0.1 0.421 67.8 117.7 -85.3 -2.4 85.5 -7.9 24.6 39 39 A H S X S- 0 0 2 -3,-2.2 3,-1.7 1,-0.2 169,-0.0 -0.547 71.3-134.1 -61.0 129.8 83.4 -8.6 21.5 40 40 A P T 3 S+ 0 0 65 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.634 101.5 54.8 -62.6 -3.8 85.6 -6.8 18.8 41 41 A D T 3 S+ 0 0 0 33,-0.1 34,-2.2 36,-0.0 2,-0.3 0.182 100.7 65.3-118.0 19.1 82.5 -5.1 17.4 42 42 A L < - 0 0 8 -3,-1.7 2,-0.4 32,-0.2 32,-0.1 -0.952 57.0-163.0-134.9 150.3 81.2 -3.5 20.6 43 43 A K - 0 0 160 -2,-0.3 47,-0.5 30,-0.3 2,-0.4 -0.981 15.5-160.1-129.8 117.6 82.7 -0.7 22.7 44 44 A V E -d 90 0B 28 -2,-0.4 47,-0.2 -7,-0.3 3,-0.1 -0.912 8.9-165.4-104.6 135.4 81.1 -0.6 26.2 45 45 A A E - 0 0 54 45,-2.8 2,-0.3 -2,-0.4 46,-0.2 0.559 59.3 -50.6 -95.8 -16.1 81.4 2.7 28.2 46 46 A G E +d 91 0B 18 44,-0.8 46,-2.4 11,-0.1 -1,-0.3 -0.960 54.9 171.1 166.7-172.5 80.4 1.5 31.6 47 47 A G E -d 92 0B 23 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.857 20.0-131.4 156.5 177.0 77.8 -0.4 33.6 48 48 A A E -d 93 0B 21 44,-1.3 46,-1.8 -2,-0.3 2,-0.5 -0.982 18.7-127.9-156.6 142.8 76.9 -1.9 36.9 49 49 A S E +d 94 0B 29 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.870 18.3 179.8-104.8 136.3 75.5 -5.3 37.9 50 50 A M + 0 0 34 44,-3.2 45,-0.2 -2,-0.5 -1,-0.1 0.319 57.0 102.2-105.7 -5.7 72.4 -5.6 40.1 51 51 A V - 0 0 4 43,-0.5 45,-0.1 3,-0.5 43,-0.1 -0.770 66.2-148.3 -87.6 123.2 72.5 -9.4 40.1 52 52 A P S S+ 0 0 88 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.860 93.1 43.4 -57.2 -42.4 73.9 -10.4 43.5 53 53 A S S S+ 0 0 99 1,-0.2 2,-0.8 -3,-0.1 -2,-0.0 0.799 114.5 47.0 -79.0 -32.5 75.5 -13.6 42.2 54 54 A E + 0 0 33 1,-0.1 -3,-0.5 40,-0.1 -1,-0.2 -0.870 63.0 172.2-117.2 97.7 77.1 -12.2 39.0 55 55 A T + 0 0 115 -2,-0.8 -6,-0.4 -3,-0.2 -1,-0.1 0.467 53.3 87.4 -86.8 -1.9 78.8 -9.0 39.9 56 56 A N > - 0 0 70 1,-0.1 3,-1.1 -8,-0.1 -1,-0.1 -0.875 52.9-171.6-101.7 110.1 80.5 -8.5 36.6 57 57 A P T 3 S+ 0 0 11 0, 0.0 -22,-1.7 0, 0.0 -1,-0.1 0.581 84.1 63.0 -71.5 -14.9 78.2 -6.5 34.1 58 58 A F T 3 S+ 0 0 69 -24,-0.2 2,-0.5 -22,-0.1 -21,-0.5 0.171 87.1 80.2 -98.2 17.8 80.7 -7.2 31.3 59 59 A Q < - 0 0 76 -3,-1.1 2,-0.7 -23,-0.1 -23,-0.1 -0.994 61.3-170.7-121.5 118.0 80.3 -10.9 31.4 60 60 A D + 0 0 10 -2,-0.5 -26,-0.1 -26,-0.1 -24,-0.1 -0.904 12.9 170.0-115.1 101.6 77.2 -12.0 29.6 61 61 A N S S+ 0 0 94 -2,-0.7 -1,-0.1 -28,-0.4 -27,-0.1 0.481 77.8 48.6 -88.6 -3.9 76.7 -15.7 30.3 62 62 A N S S- 0 0 47 -29,-0.4 -1,-0.2 34,-0.1 -28,-0.1 0.782 91.5-139.0-101.2 -35.1 73.2 -15.7 28.8 63 63 A S S > S+ 0 0 28 -30,-0.2 4,-1.7 -29,-0.0 3,-0.2 -0.216 76.5 99.2 97.5 -33.5 73.7 -14.0 25.3 64 64 A H H > S+ 0 0 33 1,-0.2 4,-2.3 2,-0.2 3,-0.5 0.913 81.2 49.6 -52.3 -50.6 70.6 -11.9 25.3 65 65 A G H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.852 110.4 50.2 -58.9 -41.2 72.3 -8.6 26.4 66 66 A T H > S+ 0 0 0 -3,-0.2 4,-1.6 1,-0.2 142,-0.4 0.825 110.8 49.0 -68.8 -30.4 75.1 -8.8 23.8 67 67 A H H X S+ 0 0 0 -4,-1.7 4,-1.3 -3,-0.5 141,-0.3 0.918 113.0 46.0 -75.0 -45.9 72.7 -9.4 21.0 68 68 A V H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 3,-0.5 0.928 111.9 53.1 -63.3 -46.6 70.4 -6.4 22.1 69 69 A A H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.874 103.3 57.3 -56.2 -39.3 73.5 -4.2 22.5 70 70 A G H X S+ 0 0 0 -4,-1.6 4,-2.2 138,-0.3 -1,-0.2 0.833 104.9 50.8 -63.8 -36.4 74.7 -5.1 18.9 71 71 A T H < S+ 0 0 7 -4,-1.3 13,-2.5 -3,-0.5 14,-0.3 0.862 113.6 46.3 -67.6 -38.7 71.5 -3.8 17.3 72 72 A V H < S- 0 0 0 -4,-1.6 13,-2.9 11,-0.2 -2,-0.2 0.983 139.1 -8.5 -68.7 -52.9 71.8 -0.6 19.3 73 73 A A H < + 0 0 3 -4,-2.8 -30,-0.3 10,-0.2 -2,-0.2 -0.022 66.4 161.9-144.7 37.7 75.5 0.1 18.6 74 74 A A < - 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