==== 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 30-NOV-04 1Y4A . COMPND 2 MOLECULE: SUBTILISIN BPN'; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR E.S.RADISKY,C.J.LU,G.KWAN,D.E.KOSHLAND JR. . 337 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12621.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 241 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 8.9 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 . 1 0.3 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 . 28 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 21.7 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 1 0 0 0 2 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 . 9 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 0 122 0, 0.0 79,-0.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 136.4 45.9 -1.3 60.0 2 2 E Q - 0 0 57 77,-0.2 2,-0.4 75,-0.2 79,-0.2 -0.726 360.0-161.8 -97.3 142.9 46.3 2.2 58.5 3 3 E S B -a 81 0A 63 77,-2.4 79,-0.6 -2,-0.3 76,-0.0 -0.924 15.5-136.1-120.1 147.5 48.8 4.8 59.9 4 4 E V - 0 0 65 -2,-0.4 5,-0.1 77,-0.2 79,-0.1 -0.917 26.9-128.5-100.1 110.3 48.7 8.5 59.3 5 5 E P >> - 0 0 15 0, 0.0 4,-1.2 0, 0.0 3,-0.8 -0.293 23.2-115.2 -57.1 146.9 52.2 9.8 58.5 6 6 E Y H 3> S+ 0 0 68 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.821 112.4 61.1 -55.8 -35.5 53.1 12.7 60.8 7 7 E G H 3> S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.852 98.7 55.2 -61.9 -41.1 53.3 15.1 57.8 8 8 E V H <4>S+ 0 0 3 -3,-0.8 5,-1.9 1,-0.2 -1,-0.2 0.933 114.9 40.0 -55.4 -52.1 49.7 14.6 56.9 9 9 E S H ><5S+ 0 0 61 -4,-1.2 3,-1.6 3,-0.2 -2,-0.2 0.870 108.8 62.1 -60.3 -40.3 48.7 15.6 60.5 10 10 E Q H 3<5S+ 0 0 34 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.846 104.8 46.0 -61.2 -36.5 51.3 18.4 60.6 11 11 E I T 3<5S- 0 0 0 -4,-1.8 259,-2.7 -5,-0.1 260,-0.7 0.465 116.5-116.3 -85.2 1.4 49.7 20.3 57.8 12 12 E K T X>5 + 0 0 85 -3,-1.6 4,-0.8 -4,-0.2 3,-0.5 0.744 65.9 144.8 69.7 32.4 46.2 19.7 59.4 13 13 E A H >>< + 0 0 0 -5,-1.9 4,-2.0 1,-0.2 3,-0.8 0.872 64.1 62.9 -65.6 -39.3 44.8 17.6 56.5 14 14 E P H 3> S+ 0 0 39 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.816 94.6 63.4 -60.8 -25.9 42.7 15.4 58.9 15 15 E A H <> S+ 0 0 26 -3,-0.5 4,-0.9 2,-0.2 -2,-0.2 0.894 106.5 44.1 -56.0 -42.4 40.7 18.6 59.8 16 16 E L H X<>S+ 0 0 0 -3,-0.8 5,-2.2 -4,-0.8 3,-0.8 0.938 111.3 52.3 -66.2 -50.2 39.6 18.7 56.2 17 17 E H H ><5S+ 0 0 36 -4,-2.0 3,-1.8 1,-0.3 -2,-0.2 0.875 105.8 55.2 -54.3 -42.2 38.8 15.0 56.0 18 18 E S H 3<5S+ 0 0 110 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.773 105.3 53.0 -66.2 -27.5 36.7 15.2 59.1 19 19 E Q T <<5S- 0 0 79 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.373 127.7-101.6 -79.7 -3.6 34.6 18.0 57.4 20 20 E G T < 5S+ 0 0 56 -3,-1.8 2,-0.6 -4,-0.2 -3,-0.2 0.634 83.6 125.9 91.1 16.3 34.1 15.6 54.4 21 21 E Y < + 0 0 85 -5,-2.2 -1,-0.2 1,-0.1 -2,-0.2 -0.947 13.9 148.5-114.3 112.9 36.8 17.1 52.0 22 22 E T S S- 0 0 26 -2,-0.6 65,-2.9 63,-0.1 66,-0.5 0.186 74.0 -86.8-130.1 15.6 39.3 14.6 50.7 23 23 E G > + 0 0 0 210,-0.3 3,-2.0 209,-0.2 66,-0.4 0.517 61.9 177.8 89.3 10.6 40.2 15.9 47.2 24 24 E S T 3 + 0 0 55 1,-0.3 -1,-0.2 64,-0.2 64,-0.2 -0.199 67.3 2.9 -54.0 136.1 37.4 14.2 45.4 25 25 E N T 3 S+ 0 0 137 62,-0.7 2,-0.5 1,-0.2 -1,-0.3 0.600 94.1 129.1 63.6 17.1 37.3 15.0 41.6 26 26 E V < - 0 0 6 -3,-2.0 63,-2.6 61,-0.2 2,-0.7 -0.919 54.8-138.0-101.9 132.6 40.4 17.1 41.7 27 27 E K E -b 89 0B 64 -2,-0.5 93,-1.8 91,-0.2 94,-1.8 -0.798 22.5-176.6 -98.8 115.3 42.9 16.1 39.1 28 28 E V E -bc 90 121B 0 61,-2.6 63,-2.9 -2,-0.7 2,-0.6 -0.964 12.5-153.8-115.5 119.6 46.5 16.0 40.3 29 29 E A E -bc 91 122B 0 92,-2.7 94,-2.9 -2,-0.5 2,-0.9 -0.835 1.5-157.8 -92.0 118.4 49.3 15.2 37.9 30 30 E V E -bc 92 123B 1 61,-3.0 63,-2.4 -2,-0.6 2,-0.9 -0.888 9.9-161.8 -94.0 102.6 52.4 13.7 39.5 31 31 E I E +bc 93 124B 0 92,-2.4 94,-0.6 -2,-0.9 2,-0.2 -0.825 50.7 92.8 -93.3 104.5 55.0 14.5 36.9 32 32 E D E S-b 94 0B 0 61,-2.2 63,-3.1 -2,-0.9 64,-1.7 -0.690 92.1 -38.1-166.5-152.6 57.7 12.1 38.0 33 33 E S S S- 0 0 0 1,-0.3 28,-0.5 61,-0.2 29,-0.4 0.127 94.7 -88.2 -86.6 16.2 59.0 8.5 37.4 34 34 E G - 0 0 1 59,-0.3 2,-0.4 -4,-0.2 -1,-0.3 -0.396 42.4 -98.2 103.2 178.6 55.6 6.9 36.9 35 35 E I - 0 0 0 22,-2.2 2,-1.5 -2,-0.1 57,-0.1 -0.986 22.8-122.6-138.4 132.9 53.3 5.5 39.6 36 36 E D > - 0 0 20 -2,-0.4 3,-2.0 1,-0.2 23,-0.2 -0.516 28.7-174.1 -72.7 95.8 52.9 1.8 40.5 37 37 E S T 3 S+ 0 0 51 21,-1.5 7,-0.3 -2,-1.5 -1,-0.2 0.650 75.3 69.4 -71.0 -12.8 49.2 1.5 39.9 38 38 E S T 3 + 0 0 89 20,-0.4 -1,-0.3 5,-0.1 -2,-0.1 0.513 69.5 115.0 -80.8 -5.5 49.2 -2.1 41.2 39 39 E H X - 0 0 2 -3,-2.0 3,-1.7 1,-0.2 169,-0.0 -0.455 66.3-142.2 -65.1 126.6 49.8 -0.8 44.8 40 40 E P T 3 S+ 0 0 64 0, 0.0 -1,-0.2 0, 0.0 39,-0.1 0.693 99.8 57.4 -67.3 -13.7 46.7 -1.7 46.9 41 41 E D T 3 S+ 0 0 0 33,-0.0 34,-2.6 36,-0.0 2,-0.3 0.276 102.5 64.7 -96.9 13.4 47.1 1.7 48.7 42 42 E L < - 0 0 9 -3,-1.7 2,-0.4 32,-0.2 32,-0.1 -0.967 57.3-162.9-132.7 143.0 46.9 3.8 45.5 43 43 E K - 0 0 132 -2,-0.3 47,-0.7 30,-0.3 2,-0.5 -0.969 14.2-159.1-121.4 115.1 44.2 4.4 42.9 44 44 E V E -d 90 0B 18 -2,-0.4 47,-0.2 -7,-0.3 3,-0.1 -0.851 6.3-166.6 -95.8 126.0 45.6 5.9 39.6 45 45 E A E - 0 0 40 45,-2.4 2,-0.3 -2,-0.5 46,-0.2 0.614 59.7 -56.9 -81.5 -20.8 43.0 7.7 37.5 46 46 E G E +d 91 0B 16 44,-1.0 46,-2.4 11,-0.1 2,-0.3 -0.976 58.0 162.4 163.3-176.2 45.0 7.9 34.4 47 47 E G E -d 92 0B 22 -2,-0.3 2,-0.3 44,-0.3 46,-0.2 -0.914 22.5-123.0 153.0-174.4 48.3 9.2 32.9 48 48 E A E -d 93 0B 20 44,-1.7 46,-1.9 -2,-0.3 2,-0.5 -0.981 18.7-122.0-159.7 149.2 50.8 9.1 30.0 49 49 E S E +d 94 0B 30 6,-0.4 46,-0.2 -2,-0.3 44,-0.1 -0.871 18.8 177.8-104.9 132.3 54.5 8.4 29.5 50 50 E M + 0 0 35 44,-3.6 45,-0.2 -2,-0.5 -1,-0.1 0.254 56.1 104.8-103.3 3.2 56.9 10.9 27.9 51 51 E V > - 0 0 2 3,-0.5 3,-1.5 43,-0.4 45,-0.1 -0.821 67.4-144.9 -93.7 113.7 59.9 8.7 28.4 52 52 E P T 3 S+ 0 0 91 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.815 94.6 31.7 -50.1 -41.1 60.8 7.2 24.9 53 53 E S T 3 S+ 0 0 106 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.420 116.5 56.2-103.4 6.2 61.9 3.8 26.1 54 54 E E < + 0 0 42 -3,-1.5 -3,-0.5 1,-0.1 -1,-0.2 -0.756 63.9 166.4-132.9 83.0 59.7 3.4 29.2 55 55 E T + 0 0 113 -2,-0.3 -6,-0.4 -3,-0.2 -1,-0.1 0.400 47.6 83.1 -93.3 -0.1 56.2 3.8 27.7 56 56 E N > - 0 0 73 1,-0.1 3,-1.1 -8,-0.1 -8,-0.1 -0.912 51.4-172.3-105.1 110.9 54.0 2.6 30.5 57 57 E P T 3 S+ 0 0 9 0, 0.0 -22,-2.2 0, 0.0 -1,-0.1 0.620 81.6 69.4 -74.9 -10.1 53.3 5.4 33.1 58 58 E F T 3 S+ 0 0 72 -24,-0.2 -21,-1.5 -22,-0.1 2,-0.4 0.269 90.5 70.6 -92.4 6.5 51.6 2.8 35.4 59 59 E Q < - 0 0 101 -3,-1.1 2,-0.6 -23,-0.2 -23,-0.1 -0.983 68.4-160.1-119.2 133.9 54.8 1.1 36.1 60 60 E D + 0 0 11 -2,-0.4 -26,-0.2 -26,-0.2 -24,-0.1 -0.929 11.6 178.5-122.8 106.2 57.4 2.9 38.2 61 61 E N S S+ 0 0 72 -2,-0.6 -1,-0.1 -28,-0.5 -27,-0.1 0.434 82.0 43.3 -85.6 -5.1 60.9 1.4 37.7 62 62 E N S S- 0 0 50 -29,-0.4 -1,-0.1 34,-0.1 -28,-0.1 0.823 91.5-135.9-103.0 -49.9 62.5 3.9 40.1 63 63 E S S > S+ 0 0 44 -30,-0.2 4,-1.9 -29,-0.1 5,-0.2 -0.104 79.5 97.2 111.8 -25.1 60.2 4.1 43.2 64 64 E H H > S+ 0 0 10 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.932 81.6 48.6 -64.9 -47.0 60.3 7.9 43.6 65 65 E G H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.828 110.5 53.0 -60.6 -37.1 57.0 8.7 41.7 66 66 E T H > S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 142,-0.4 0.874 110.4 46.3 -67.3 -40.2 55.1 6.1 43.7 67 67 E H H X S+ 0 0 3 -4,-1.9 4,-1.7 2,-0.2 141,-0.3 0.941 113.7 48.3 -66.4 -45.6 56.3 7.5 47.1 68 68 E V H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 3,-0.4 0.944 110.8 51.9 -60.7 -45.9 55.4 11.1 46.0 69 69 E A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.843 104.8 56.1 -59.3 -39.8 52.0 9.9 44.8 70 70 E G H X S+ 0 0 1 -4,-1.7 4,-2.2 138,-0.3 -1,-0.2 0.841 104.2 52.9 -65.7 -33.1 51.3 8.2 48.1 71 71 E T H < S+ 0 0 6 -4,-1.7 13,-2.7 -3,-0.4 14,-0.2 0.909 114.1 43.9 -65.9 -38.3 51.9 11.5 50.0 72 72 E V H < S- 0 0 0 -4,-1.7 13,-3.1 11,-0.2 -2,-0.2 0.941 139.5 -6.1 -65.4 -47.1 49.4 13.2 47.7 73 73 E A H < + 0 0 3 -4,-2.6 -30,-0.3 11,-0.2 -3,-0.2 0.215 66.4 162.6-153.5 22.2 46.7 10.6 47.7 74 74 E A < - 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