==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-DEC-93 1ELB . COMPND 2 MOLECULE: ELASTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR C.MATTOS,B.RASMUSSEN,X.DING,G.A.PETSKO,D.RINGE . 241 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10640.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 159 66.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 34.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 2.5 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 . 1 0.4 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 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 4.6 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+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 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 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 2 2 5 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 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 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 16 A V > 0 0 1 0, 0.0 3,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 120.9 40.9 33.6 36.0 2 17 A V B 3 +A 182 0A 9 180,-2.5 180,-1.7 1,-0.2 134,-0.1 -0.777 360.0 10.3 -88.7 143.3 37.4 34.4 34.8 3 18 A G T 3 S+ 0 0 43 132,-0.6 -1,-0.2 -2,-0.4 178,-0.1 0.805 98.4 144.4 62.9 32.1 36.3 38.0 35.4 4 19 A G < - 0 0 20 -3,-0.6 2,-0.3 144,-0.1 144,-0.2 -0.032 42.3-137.8 -87.5-172.0 39.8 39.0 36.5 5 20 A T E -B 147 0B 83 142,-1.5 142,-2.1 -3,-0.1 2,-0.3 -0.948 37.4 -86.0-139.0 157.2 41.6 42.2 35.9 6 21 A E E -B 146 0B 121 -2,-0.3 140,-0.2 140,-0.2 2,-0.1 -0.529 45.3-133.6 -66.5 124.0 45.3 42.7 34.9 7 22 A A - 0 0 3 138,-2.6 2,-0.1 -2,-0.3 138,-0.1 -0.456 22.9-107.3 -68.0 149.5 47.5 42.6 38.0 8 23 A Q > - 0 0 142 -2,-0.1 3,-1.0 1,-0.1 4,-0.5 -0.447 36.2-106.6 -69.4 164.1 50.2 45.2 38.4 9 24 A R T 3 S+ 0 0 116 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.672 115.4 33.1 -70.5 -23.3 53.8 43.9 37.8 10 25 A N T 3 S+ 0 0 87 1,-0.1 -1,-0.3 99,-0.0 50,-0.0 0.311 90.6 97.5-117.9 8.1 54.8 44.0 41.4 11 26 A S S < S+ 0 0 43 -3,-1.0 -2,-0.1 1,-0.2 -1,-0.1 0.903 95.6 21.7 -65.4 -43.2 51.5 43.2 43.1 12 27 A W > + 0 0 32 -4,-0.5 3,-1.7 1,-0.1 -1,-0.2 -0.617 66.3 167.7-128.8 72.2 52.0 39.4 43.7 13 28 A P T 3 S+ 0 0 29 0, 0.0 97,-2.2 0, 0.0 45,-0.2 0.471 72.2 63.8 -73.3 -1.2 55.8 38.6 43.6 14 29 A S T 3 S+ 0 0 9 95,-0.2 20,-2.7 97,-0.1 98,-0.2 0.456 78.3 108.7 -94.2 -10.3 55.4 35.1 45.1 15 30 A Q E < -I 33 0C 7 -3,-1.7 43,-0.5 18,-0.2 44,-0.3 -0.462 48.6-175.8 -71.8 134.7 53.4 33.9 42.0 16 31 A I E -IJ 32 57C 0 16,-1.9 16,-0.8 -2,-0.2 2,-0.5 -0.909 24.3-129.3-125.3 159.7 55.1 31.5 39.7 17 32 A S E -IJ 31 56C 0 39,-1.9 39,-2.2 -2,-0.3 2,-0.6 -0.966 17.1-151.3-106.6 123.5 54.4 29.9 36.4 18 33 A L E -IJ 30 55C 0 12,-3.6 11,-3.2 -2,-0.5 12,-2.1 -0.915 24.0-176.8 -94.4 120.1 54.9 26.1 36.3 19 34 A Q E -IJ 28 54C 12 35,-2.7 35,-3.3 -2,-0.6 2,-0.3 -0.858 15.4-155.9-119.0 146.0 55.7 25.1 32.7 20 35 A Y E -IJ 27 53C 47 7,-2.4 7,-2.3 -2,-0.3 33,-0.2 -0.935 34.3 -93.4-120.4 152.0 56.4 21.8 30.9 21 36 A R E -I 26 0C 131 31,-1.4 2,-0.5 -2,-0.3 5,-0.2 -0.402 36.2-172.2 -62.6 132.5 58.4 21.1 27.7 22 37 A S E > -I 25 0C 52 3,-3.3 3,-2.8 -2,-0.1 2,-1.0 -0.897 59.3 -63.3-135.6 91.8 56.2 21.0 24.7 23 38 A G T 3 S- 0 0 82 -2,-0.5 -2,-0.1 1,-0.3 3,-0.0 -0.455 119.4 -18.9 67.9 -97.6 58.2 19.8 21.7 24 39 A S T 3 S+ 0 0 119 -2,-1.0 -1,-0.3 -3,-0.0 2,-0.2 0.370 133.1 58.1-118.7 2.3 60.8 22.5 21.4 25 40 A S E < S-I 22 0C 75 -3,-2.8 -3,-3.3 -5,-0.0 2,-0.4 -0.601 79.3-114.6-119.4 178.0 59.1 25.2 23.4 26 41 A W E -I 21 0C 68 -5,-0.2 2,-0.4 -2,-0.2 -5,-0.2 -0.920 25.8-162.8-115.6 144.1 57.8 25.5 27.0 27 42 A A E -I 20 0C 33 -7,-2.3 -7,-2.4 -2,-0.4 2,-0.2 -0.990 22.8-114.0-131.4 141.9 54.1 25.9 27.9 28 43 A H E +I 19 0C 16 -2,-0.4 -9,-0.3 -9,-0.2 3,-0.1 -0.475 38.0 161.9 -67.4 131.5 52.4 27.1 31.1 29 44 A T E - 0 0 23 -11,-3.2 2,-0.3 1,-0.4 159,-0.3 0.636 59.2 -1.4-117.6 -27.7 50.4 24.4 32.8 30 45 A a E -I 18 0C 0 -12,-2.1 -12,-3.6 157,-0.1 -1,-0.4 -0.962 57.7-119.3-156.1 162.0 49.9 25.7 36.4 31 46 A G E +I 17 0C 1 157,-2.6 12,-0.4 -2,-0.3 2,-0.3 -0.383 29.5 171.4 -92.9-175.9 50.6 28.4 39.0 32 47 A G E -I 16 0C 0 -16,-0.8 -16,-1.9 10,-0.1 2,-0.4 -0.959 30.4-108.0-175.5 176.7 52.4 28.1 42.3 33 48 A T E -IK 15 41C 0 8,-2.6 8,-2.6 -2,-0.3 2,-0.4 -0.985 23.4-130.5-123.5 126.0 53.8 30.1 45.2 34 49 A L E + K 0 40C 1 -20,-2.7 78,-2.7 -2,-0.4 6,-0.2 -0.650 35.0 167.4 -67.2 122.1 57.5 30.6 45.8 35 50 A I E + 0 0 5 4,-2.5 2,-0.3 1,-0.5 5,-0.2 0.570 66.5 14.2-118.3 -23.7 57.8 29.7 49.6 36 51 A R E > S- K 0 39C 90 3,-1.5 3,-1.9 74,-0.1 -1,-0.5 -0.930 92.1 -98.3-136.7 164.4 61.7 29.5 50.0 37 52 A Q T 3 S+ 0 0 85 -2,-0.3 66,-2.6 1,-0.3 64,-0.1 0.652 127.5 28.1 -59.1 -12.9 64.3 30.7 47.5 38 53 A N T 3 S+ 0 0 37 64,-0.2 61,-2.2 62,-0.1 2,-0.4 0.048 111.3 79.0-135.4 27.0 64.5 27.1 46.2 39 54 A W E < -KL 36 98C 3 -3,-1.9 -4,-2.5 59,-0.2 -3,-1.5 -0.996 50.3-169.4-141.2 136.6 61.0 25.7 47.0 40 55 A V E -KL 34 97C 0 57,-2.1 57,-2.7 -2,-0.4 2,-0.5 -0.936 11.5-149.8-123.8 141.3 57.7 26.1 45.2 41 56 A M E +KL 33 96C 0 -8,-2.6 -8,-2.6 -2,-0.4 2,-0.2 -0.958 34.8 144.6-109.8 130.5 54.3 25.0 46.5 42 57 A T E - L 0 95C 0 53,-2.2 53,-2.2 -2,-0.5 2,-0.3 -0.746 52.7 -64.9-149.9-175.2 51.8 24.0 43.9 43 58 A A >> - 0 0 0 -12,-0.4 3,-1.4 51,-0.2 4,-0.6 -0.691 35.3-132.8 -87.7 140.0 49.0 21.5 43.4 44 59 A A G >4 S+ 0 0 0 -2,-0.3 3,-1.5 1,-0.3 -1,-0.1 0.905 104.8 58.8 -57.3 -40.1 49.8 17.8 43.4 45 60 A H G >4 S+ 0 0 21 1,-0.3 3,-0.8 2,-0.2 4,-0.3 0.634 93.2 67.4 -67.0 -18.7 47.7 17.2 40.2 46 61 A a G <4 S+ 0 0 9 -3,-1.4 -1,-0.3 1,-0.2 3,-0.2 0.782 105.2 42.8 -70.5 -26.4 49.9 19.6 38.3 47 62 A V G << S+ 0 0 13 -3,-1.5 -1,-0.2 -4,-0.6 -2,-0.2 0.067 83.8 99.4-111.8 30.0 52.8 17.3 38.6 48 63 A D < + 0 0 52 -3,-0.8 2,-0.2 2,-0.1 -1,-0.2 0.892 66.7 74.3 -78.4 -38.7 51.1 14.0 37.9 49 64 A R S S- 0 0 130 -4,-0.3 2,-1.9 -3,-0.2 0, 0.0 -0.496 94.4-118.7 -69.2 142.0 52.1 13.7 34.2 50 65 A E + 0 0 200 -2,-0.2 2,-0.1 2,-0.0 -1,-0.1 -0.412 62.4 144.7 -90.4 69.9 55.8 12.8 34.0 51 66 A L - 0 0 52 -2,-1.9 2,-0.5 1,-0.0 -31,-0.0 -0.341 59.3-104.3 -96.7 165.5 56.9 15.9 32.2 52 67 A T - 0 0 96 -31,-0.2 -31,-1.4 -2,-0.1 2,-0.3 -0.870 47.3-150.3 -88.3 135.6 60.0 17.9 32.4 53 68 A F E -J 20 0C 12 -2,-0.5 21,-1.6 -33,-0.2 2,-0.3 -0.866 17.5-167.8-116.4 149.4 59.1 21.1 34.4 54 69 A R E -JM 19 73C 53 -35,-3.3 -35,-2.7 -2,-0.3 2,-0.4 -0.922 9.3-152.4-122.3 146.7 60.2 24.7 34.5 55 70 A V E -JM 18 72C 0 17,-2.4 17,-2.7 -2,-0.3 2,-0.5 -0.980 7.9-164.3-120.9 135.4 59.5 27.4 37.0 56 71 A V E -JM 17 71C 0 -39,-2.2 -39,-1.9 -2,-0.4 3,-0.3 -0.977 6.0-173.8-117.9 119.5 59.5 31.0 36.0 57 72 A V E +JM 16 70C 1 13,-2.3 13,-2.2 -2,-0.5 -41,-0.1 -0.785 69.9 35.7-106.1 156.0 59.6 33.6 38.7 58 73 A G S S+ 0 0 7 50,-0.5 2,-0.3 -43,-0.5 10,-0.2 0.662 86.1 154.3 78.1 15.0 59.2 37.4 38.0 59 74 A E + 0 0 17 -44,-0.3 -1,-0.3 -3,-0.3 3,-0.1 -0.607 16.5 149.3 -81.6 133.4 56.8 36.5 35.3 60 75 A H S S+ 0 0 10 1,-0.4 85,-1.5 -2,-0.3 2,-0.5 0.570 71.2 31.0-123.4 -51.8 54.1 38.9 34.2 61 76 A N B > -O 144 0D 8 3,-0.3 3,-0.8 83,-0.2 -1,-0.4 -0.966 64.7-156.2-109.7 120.1 53.3 38.3 30.4 62 77 A L T 3 S+ 0 0 36 81,-2.8 -1,-0.2 -2,-0.5 82,-0.1 0.952 91.1 47.7 -59.3 -38.6 53.8 34.6 29.3 63 78 A N T 3 S+ 0 0 109 80,-0.3 2,-0.3 2,-0.1 -1,-0.2 0.364 110.2 42.1 -91.3 -1.2 54.3 35.6 25.7 64 79 A Q S < S- 0 0 121 -3,-0.8 -3,-0.3 79,-0.2 -4,-0.2 -0.995 85.5 -92.7-147.7 149.8 56.8 38.5 25.8 65 80 A N + 0 0 125 -2,-0.3 -3,-0.1 1,-0.2 -2,-0.1 -0.291 29.6 179.2 -60.6 130.4 60.1 39.5 27.6 66 81 A N - 0 0 28 -5,-0.1 -1,-0.2 -2,-0.1 -7,-0.0 0.559 41.2-126.0-103.2 -13.8 59.5 41.5 30.7 67 82 A G S S+ 0 0 59 1,-0.0 -2,-0.1 2,-0.0 -9,-0.0 0.599 96.2 80.0 72.7 10.5 63.2 41.9 31.6 68 83 A T + 0 0 25 -10,-0.2 -9,-0.1 40,-0.0 40,-0.1 0.521 61.6 115.9-122.8 -8.2 62.4 40.4 35.1 69 84 A E - 0 0 26 -11,-0.1 2,-0.4 -13,-0.1 -11,-0.2 -0.292 40.0-168.1 -74.4 141.5 62.1 36.7 34.6 70 85 A Q E -M 57 0C 46 -13,-2.2 -13,-2.3 -2,-0.0 2,-0.5 -1.000 12.1-153.8-126.1 130.7 64.3 34.0 36.2 71 86 A Y E +M 56 0C 109 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.895 18.9 171.1-109.2 121.5 64.0 30.5 34.8 72 87 A V E -M 55 0C 5 -17,-2.7 -17,-2.4 -2,-0.5 2,-0.1 -0.991 26.9-126.1-136.9 137.6 64.9 27.5 37.0 73 88 A G E -M 54 0C 31 -2,-0.4 27,-3.0 -19,-0.2 2,-0.4 -0.423 27.1-111.9 -77.2 152.9 64.4 23.8 36.5 74 89 A V E -N 99 0C 32 -21,-1.6 25,-0.2 25,-0.2 -21,-0.2 -0.736 30.1-177.2 -82.1 128.3 62.7 21.6 39.0 75 90 A Q E + 0 0 100 23,-3.0 2,-0.3 -2,-0.4 24,-0.2 0.711 66.4 8.8 -99.8 -25.7 65.1 19.2 40.6 76 91 A K E -N 98 0C 88 22,-1.3 22,-2.8 2,-0.0 2,-0.5 -0.967 61.0-150.1-156.8 134.1 62.9 17.1 42.9 77 92 A I E -N 97 0C 73 -2,-0.3 2,-0.6 20,-0.2 20,-0.2 -0.946 8.2-170.4-107.5 126.1 59.1 16.8 43.3 78 93 A V E -N 96 0C 26 18,-3.0 18,-2.0 -2,-0.5 2,-0.2 -0.874 9.3-171.5-117.0 97.3 57.5 15.8 46.7 79 94 A V E -N 95 0C 42 -2,-0.6 16,-0.2 16,-0.2 14,-0.1 -0.573 40.7 -90.9 -80.7 152.2 53.8 15.1 46.4 80 95 A H > - 0 0 20 14,-1.9 3,-2.4 12,-0.4 14,-0.1 -0.561 36.5-129.3 -60.8 125.5 51.7 14.6 49.6 81 96 A P T 3 S+ 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.726 106.6 53.3 -50.0 -27.6 51.8 10.7 50.3 82 97 A Y T 3 S+ 0 0 163 10,-0.1 2,-0.3 2,-0.0 11,-0.1 0.520 81.1 118.2 -86.5 -8.4 48.1 10.6 50.6 83 98 A W < - 0 0 26 -3,-2.4 2,-0.5 9,-0.2 9,-0.1 -0.466 44.7-166.7 -65.7 128.8 47.4 12.3 47.3 84 99 A N > - 0 0 76 3,-0.4 3,-2.1 7,-0.4 6,-0.2 -0.966 18.9-148.1-121.3 121.3 45.5 10.1 44.9 85 100 A T T 3 S+ 0 0 75 -2,-0.5 3,-0.2 1,-0.3 -1,-0.1 0.800 99.4 53.4 -48.3 -37.7 45.2 11.1 41.2 86 101 A D T 3 S+ 0 0 148 1,-0.2 -1,-0.3 2,-0.1 2,-0.3 0.462 107.9 52.8 -80.5 -5.5 41.7 9.5 40.9 87 102 A D X + 0 0 70 -3,-2.1 3,-0.6 1,-0.1 4,-0.5 -0.648 46.2 157.7-137.7 84.1 40.3 11.4 43.8 88 103 A V G > S+ 0 0 20 -2,-0.3 3,-1.6 -3,-0.2 5,-0.2 0.900 81.6 63.2 -65.8 -39.7 40.7 15.3 43.8 89 104 A A G 3 S+ 0 0 25 1,-0.3 -1,-0.2 -3,-0.1 3,-0.1 0.662 90.6 64.2 -62.0 -19.8 37.7 15.4 46.2 90 105 A A G < S- 0 0 40 -3,-0.6 2,-0.3 1,-0.3 -1,-0.3 0.791 101.6-143.2 -71.9 -24.9 39.6 13.5 48.9 91 106 A G < + 0 0 1 -3,-1.6 -7,-0.4 -4,-0.5 -1,-0.3 -0.735 64.1 122.6 103.2-152.2 42.1 16.4 49.2 92 107 A Y + 0 0 75 -2,-0.3 2,-2.0 1,-0.2 -12,-0.4 0.661 35.6 157.4 56.3 27.5 45.8 16.4 49.7 93 108 A D + 0 0 0 -5,-0.2 2,-0.3 -49,-0.1 131,-0.2 -0.495 31.7 107.7 -81.2 77.3 46.3 18.3 46.5 94 109 A I + 0 0 0 -2,-2.0 -14,-1.9 -51,-0.3 2,-0.3 -0.992 38.4 176.9-155.8 143.5 49.7 19.8 47.3 95 110 A A E -LN 42 79C 0 -53,-2.2 -53,-2.2 -2,-0.3 2,-0.4 -0.970 19.1-140.9-147.1 157.6 53.2 19.3 46.2 96 111 A L E -LN 41 78C 0 -18,-2.0 -18,-3.0 -2,-0.3 2,-0.5 -0.985 13.1-158.1-125.4 128.1 56.6 20.8 46.9 97 112 A L E -LN 40 77C 0 -57,-2.7 -57,-2.1 -2,-0.4 2,-0.5 -0.914 7.3-149.3-110.0 127.3 59.1 21.3 44.2 98 113 A R E -LN 39 76C 71 -22,-2.8 -23,-3.0 -2,-0.5 -22,-1.3 -0.874 24.5-138.1 -88.9 124.8 62.8 21.7 45.1 99 114 A L E - 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