==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (HYDROLASE/INHIBITOR) 13-MAR-95 1ELG . COMPND 2 MOLECULE: PORCINE PANCREATIC ELASTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR X.DING,B.RASMUSSEN,H.-U.DEMUTH,D.RINGE,A.C.U.STEINMETZ . 240 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10707.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 149 62.1 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 . 81 33.8 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 . 5 2.1 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 . 15 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 3.8 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 1 0 0 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 . 5 2 2 6 1 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 0 0, 0.0 3,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 122.6 39.9 33.6 35.9 2 17 A V B 3 +A 182 0A 8 180,-2.5 180,-1.8 1,-0.2 134,-0.1 -0.782 360.0 11.3 -90.3 137.6 36.3 34.4 34.7 3 18 A G T 3 S+ 0 0 41 132,-0.6 -1,-0.2 -2,-0.4 178,-0.1 0.796 98.1 144.0 67.6 28.0 35.0 38.0 35.4 4 19 A G < - 0 0 22 -3,-0.5 2,-0.3 144,-0.1 144,-0.2 -0.217 43.9-135.9 -87.9 175.3 38.5 39.2 36.4 5 20 A T E -B 147 0B 90 142,-2.2 142,-2.3 -2,-0.1 2,-0.3 -0.921 38.9 -88.2-126.2 157.8 40.4 42.5 35.9 6 21 A E E -B 146 0B 110 -2,-0.3 140,-0.2 140,-0.2 139,-0.1 -0.521 45.5-128.1 -70.5 127.4 44.0 42.8 34.9 7 22 A A - 0 0 2 138,-2.6 2,-0.1 -2,-0.3 138,-0.1 -0.404 22.0-108.0 -70.1 146.3 46.4 42.8 37.9 8 23 A Q > - 0 0 129 1,-0.1 3,-1.5 -2,-0.1 4,-0.4 -0.478 36.8-110.1 -67.7 154.7 49.0 45.5 38.4 9 24 A R T 3 S+ 0 0 118 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.762 113.2 35.4 -60.8 -30.8 52.5 44.2 37.7 10 25 A N T 3 S+ 0 0 97 1,-0.1 -1,-0.3 99,-0.0 50,-0.0 0.209 91.2 94.4-111.0 16.2 53.7 44.2 41.3 11 26 A S S < S+ 0 0 46 -3,-1.5 -2,-0.1 1,-0.2 -1,-0.1 0.885 94.5 25.4 -78.0 -36.0 50.5 43.3 43.2 12 27 A W > + 0 0 27 -4,-0.4 3,-1.7 1,-0.1 -1,-0.2 -0.592 67.1 165.4-129.7 67.8 50.8 39.6 43.6 13 28 A P T 3 S+ 0 0 34 0, 0.0 97,-1.5 0, 0.0 45,-0.3 0.529 71.2 62.3 -71.5 -7.9 54.6 38.9 43.6 14 29 A S T 3 S+ 0 0 10 95,-0.2 20,-2.3 97,-0.1 98,-0.2 0.536 79.0 110.6 -90.6 -8.9 54.4 35.3 45.0 15 30 A Q E < -I 33 0C 6 -3,-1.7 43,-0.5 18,-0.2 44,-0.4 -0.443 48.2-175.2 -65.7 132.5 52.3 34.2 41.9 16 31 A I E -I 32 0C 1 16,-2.0 16,-0.9 -2,-0.2 2,-0.5 -0.905 23.8-130.9-125.1 161.4 54.1 31.8 39.6 17 32 A S E -IJ 31 56C 0 39,-2.0 39,-2.2 -2,-0.3 2,-0.6 -0.956 17.3-151.9-108.3 122.0 53.3 30.2 36.3 18 33 A L E -IJ 30 55C 0 12,-2.8 11,-2.6 -2,-0.5 12,-1.7 -0.884 23.6-178.3 -95.9 123.6 53.9 26.4 36.2 19 34 A Q E -IJ 28 54C 10 35,-2.7 35,-2.6 -2,-0.6 2,-0.3 -0.888 17.4-148.6-125.3 147.1 54.7 25.4 32.6 20 35 A Y E -IJ 27 53C 67 7,-2.2 7,-2.4 -2,-0.3 2,-0.3 -0.887 31.1-101.4-119.2 154.0 55.4 22.1 30.8 21 36 A R E -I 26 0C 114 31,-2.0 2,-0.4 -2,-0.3 31,-0.3 -0.518 39.0-179.0 -71.7 125.1 57.6 21.4 27.8 22 37 A S E > -I 25 0C 47 3,-3.1 3,-2.1 -2,-0.3 2,-0.4 -0.916 58.5 -58.4-133.8 100.5 55.5 21.1 24.7 23 38 A G T 3 S- 0 0 70 -2,-0.4 -2,-0.0 1,-0.3 0, 0.0 -0.461 119.4 -21.0 65.1-112.1 57.5 20.3 21.6 24 39 A S T 3 S+ 0 0 113 -2,-0.4 -1,-0.3 -3,-0.1 2,-0.2 0.466 132.8 60.3-104.3 -5.2 59.9 23.2 21.2 25 40 A S E < S-I 22 0C 72 -3,-2.1 -3,-3.1 -5,-0.0 2,-0.4 -0.540 77.8-118.0-115.7 177.8 57.9 25.6 23.4 26 41 A W E -I 21 0C 68 -5,-0.2 2,-0.4 -2,-0.2 -5,-0.2 -0.962 24.6-156.8-120.3 138.5 56.6 25.8 27.0 27 42 A A E -I 20 0C 29 -7,-2.4 -7,-2.2 -2,-0.4 2,-0.2 -0.960 18.9-119.6-121.9 133.6 53.0 26.0 27.8 28 43 A H E +I 19 0C 21 -2,-0.4 -9,-0.2 -9,-0.2 3,-0.1 -0.476 40.1 158.0 -66.0 132.0 51.2 27.4 30.9 29 44 A T E + 0 0 44 -11,-2.6 2,-0.3 1,-0.4 157,-0.2 0.619 58.8 1.4-123.9 -31.6 49.2 24.7 32.7 30 45 A a E -I 18 0C 3 -12,-1.7 -12,-2.8 157,-0.1 -1,-0.4 -0.928 59.2-120.9-150.9 164.2 48.8 25.9 36.4 31 46 A G E +I 17 0C 0 157,-2.6 12,-0.4 -2,-0.3 2,-0.3 -0.455 29.8 175.4 -95.0-177.5 49.5 28.6 38.9 32 47 A G E -I 16 0C 0 -16,-0.9 -16,-2.0 -2,-0.2 2,-0.4 -0.955 27.1-114.0-170.9 174.8 51.4 28.2 42.1 33 48 A T E -IK 15 41C 0 8,-2.3 8,-2.8 -2,-0.3 2,-0.5 -0.995 22.1-129.3-126.2 132.8 52.8 30.3 45.0 34 49 A L E + K 0 40C 1 -20,-2.3 78,-2.7 -2,-0.4 6,-0.2 -0.700 33.6 167.7 -78.6 120.2 56.5 30.8 45.8 35 50 A I E + 0 0 3 4,-2.2 2,-0.3 -2,-0.5 5,-0.2 0.605 67.1 12.7-112.2 -20.0 56.8 29.9 49.5 36 51 A R E > S- K 0 39C 84 3,-1.8 3,-1.2 74,-0.1 -1,-0.3 -0.914 90.1 -97.5-141.6 168.5 60.6 29.7 49.8 37 52 A Q T 3 S+ 0 0 86 -2,-0.3 66,-2.4 1,-0.3 64,-0.1 0.758 128.0 25.6 -62.1 -20.5 63.4 30.9 47.3 38 53 A N T 3 S+ 0 0 40 64,-0.2 61,-2.1 62,-0.1 2,-0.4 0.097 112.7 78.2-128.8 21.2 63.6 27.3 46.1 39 54 A W E < -KL 36 98C 3 -3,-1.2 -4,-2.2 59,-0.2 -3,-1.8 -0.999 50.9-171.6-136.0 135.6 60.0 25.9 46.9 40 55 A V E -KL 34 97C 0 57,-2.3 57,-2.7 -2,-0.4 2,-0.5 -0.961 13.4-146.4-121.0 137.4 56.7 26.4 45.2 41 56 A M E +KL 33 96C 0 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.2 -0.915 35.1 144.7-101.7 131.2 53.3 25.3 46.4 42 57 A T E - L 0 95C 0 53,-2.5 53,-2.2 -2,-0.5 2,-0.3 -0.768 52.5 -69.1-147.1-170.7 50.8 24.2 43.8 43 58 A A > - 0 0 0 -12,-0.4 3,-1.2 51,-0.3 4,-0.5 -0.720 33.5-133.0 -88.7 141.2 47.9 21.6 43.4 44 59 A A G > S+ 0 0 0 -2,-0.3 3,-1.5 1,-0.2 -1,-0.1 0.883 105.2 62.3 -59.7 -32.6 48.8 17.9 43.2 45 60 A H G > S+ 0 0 57 1,-0.3 3,-0.7 2,-0.2 4,-0.3 0.708 92.3 65.3 -69.4 -17.8 46.6 17.4 40.2 46 61 A a G < S+ 0 0 10 -3,-1.2 -1,-0.3 1,-0.2 3,-0.2 0.723 108.0 40.2 -71.2 -23.7 48.7 19.9 38.2 47 62 A V G < S+ 0 0 14 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.092 79.3 105.9-117.1 23.5 51.7 17.4 38.3 48 63 A D < + 0 0 60 -3,-0.7 2,-0.3 -4,-0.1 -1,-0.1 0.851 68.9 76.5 -64.3 -36.5 49.8 14.1 37.8 49 64 A R S S- 0 0 174 -4,-0.3 2,-1.9 -3,-0.2 0, 0.0 -0.576 89.7-125.0 -78.6 139.1 51.3 14.0 34.3 50 65 A E + 0 0 183 -2,-0.3 2,-0.2 2,-0.0 -1,-0.1 -0.442 61.3 139.1 -86.7 70.5 54.9 13.0 34.0 51 66 A L - 0 0 57 -2,-1.9 2,-0.6 -4,-0.0 -29,-0.1 -0.482 63.5 -96.0-104.8 168.5 56.0 16.0 32.1 52 67 A T - 0 0 92 -31,-0.3 -31,-2.0 -2,-0.2 2,-0.3 -0.841 50.2-164.6 -87.9 123.2 59.0 18.3 32.1 53 68 A F E -J 20 0C 11 -2,-0.6 21,-1.2 -33,-0.2 2,-0.3 -0.820 15.2-178.4-112.3 146.4 58.0 21.3 34.3 54 69 A R E -JM 19 73C 51 -35,-2.6 -35,-2.7 -2,-0.3 2,-0.4 -0.963 17.5-137.7-135.3 159.9 59.4 24.7 34.8 55 70 A V E -JM 18 72C 0 17,-2.7 17,-2.5 -2,-0.3 2,-0.5 -0.941 8.6-159.1-114.9 138.8 58.4 27.6 37.0 56 71 A V E -JM 17 71C 0 -39,-2.2 -39,-2.0 -2,-0.4 3,-0.3 -0.976 10.1-173.2-119.5 122.2 58.4 31.2 35.9 57 72 A V E + M 0 70C 1 13,-2.3 13,-2.1 -2,-0.5 -41,-0.1 -0.774 68.9 33.3-104.0 157.8 58.5 33.9 38.6 58 73 A G S S+ 0 0 6 50,-0.5 2,-0.3 -43,-0.5 10,-0.3 0.785 86.5 152.2 67.6 25.2 58.1 37.6 38.0 59 74 A E + 0 0 17 -44,-0.4 -1,-0.2 -3,-0.3 3,-0.1 -0.715 16.8 149.6 -91.0 139.6 55.8 36.8 35.2 60 75 A H S S+ 0 0 8 -2,-0.3 85,-1.5 1,-0.3 2,-0.6 0.584 70.1 34.7-128.2 -52.9 53.0 39.1 34.0 61 76 A N B > -O 144 0D 9 3,-0.3 3,-1.2 83,-0.2 -1,-0.3 -0.942 66.2-155.8-107.4 115.1 52.2 38.7 30.3 62 77 A L T 3 S+ 0 0 34 81,-2.9 -1,-0.1 -2,-0.6 82,-0.1 0.806 91.7 42.1 -58.8 -26.1 52.7 35.0 29.2 63 78 A N T 3 S+ 0 0 109 80,-0.3 2,-0.3 2,-0.1 -1,-0.2 0.241 109.6 56.6-108.8 4.3 53.3 36.0 25.6 64 79 A Q S < S- 0 0 120 -3,-1.2 2,-0.4 79,-0.2 -3,-0.3 -0.992 85.9-101.3-137.7 149.1 55.6 39.1 25.9 65 80 A N - 0 0 137 -2,-0.3 -3,-0.1 1,-0.2 -2,-0.1 -0.536 32.1-178.3 -69.1 123.5 59.0 39.9 27.5 66 81 A N - 0 0 29 -2,-0.4 -1,-0.2 -5,-0.1 -4,-0.0 0.643 37.7-126.3 -95.2 -17.0 58.3 41.8 30.7 67 82 A G S S+ 0 0 59 2,-0.0 -2,-0.1 1,-0.0 -8,-0.1 0.506 95.9 75.6 80.6 7.0 61.9 42.3 31.6 68 83 A T + 0 0 27 -10,-0.3 -9,-0.1 40,-0.0 40,-0.1 0.437 63.0 118.6-127.2 -1.9 61.3 40.7 35.1 69 84 A E - 0 0 27 -13,-0.1 2,-0.4 2,-0.0 -11,-0.2 -0.322 37.7-168.1 -78.3 143.9 61.0 37.0 34.6 70 85 A Q E -M 57 0C 43 -13,-2.1 -13,-2.3 -2,-0.0 2,-0.5 -0.997 11.2-154.3-127.2 137.0 63.2 34.3 36.0 71 86 A Y E +M 56 0C 111 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.936 18.6 171.9-113.7 123.8 62.9 30.7 34.6 72 87 A V E -M 55 0C 8 -17,-2.5 -17,-2.7 -2,-0.5 -2,-0.0 -0.990 26.9-121.1-141.4 139.4 63.9 27.8 36.8 73 88 A G E -M 54 0C 31 -2,-0.4 27,-2.7 -19,-0.2 2,-0.6 -0.281 25.8-116.3 -72.5 158.5 63.6 24.0 36.5 74 89 A V E +N 99 0C 34 -21,-1.2 25,-0.2 25,-0.2 -21,-0.2 -0.879 30.0 178.2 -98.0 121.9 61.7 21.7 38.9 75 90 A Q E + 0 0 106 23,-2.7 2,-0.3 -2,-0.6 24,-0.2 0.740 65.2 13.5 -94.9 -32.0 64.1 19.4 40.6 76 91 A K E -N 98 0C 93 22,-1.5 22,-2.6 2,-0.0 2,-0.5 -0.982 58.0-155.6-151.1 135.4 61.8 17.4 42.9 77 92 A I E -N 97 0C 70 -2,-0.3 2,-0.6 20,-0.2 20,-0.2 -0.962 8.6-174.7-113.8 125.7 58.0 17.0 43.2 78 93 A V E -N 96 0C 29 18,-2.9 18,-2.4 -2,-0.5 2,-0.2 -0.931 9.5-171.9-118.6 101.5 56.5 16.0 46.6 79 94 A V E -N 95 0C 58 -2,-0.6 16,-0.2 16,-0.2 14,-0.1 -0.631 41.8 -83.7 -89.2 158.5 52.8 15.4 46.3 80 95 A H > - 0 0 19 14,-2.0 3,-2.4 12,-0.3 -1,-0.1 -0.422 37.7-127.8 -60.2 130.6 50.7 14.9 49.4 81 96 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.730 108.9 48.5 -49.2 -31.9 50.9 11.1 50.5 82 97 A Y T 3 S+ 0 0 161 10,-0.1 2,-0.1 2,-0.0 -2,-0.1 0.410 80.3 123.5 -91.3 -1.5 47.1 10.9 50.6 83 98 A W < - 0 0 29 -3,-2.4 2,-0.4 9,-0.1 9,-0.1 -0.422 39.7-169.7 -63.0 136.4 46.4 12.6 47.1 84 99 A N > - 0 0 76 7,-0.5 3,-2.2 3,-0.3 6,-0.2 -0.957 16.3-153.6-133.3 114.6 44.3 10.3 44.9 85 100 A T T 3 S+ 0 0 75 -2,-0.4 3,-0.4 1,-0.3 -1,-0.1 0.791 96.1 53.5 -53.5 -35.7 43.9 11.5 41.3 86 101 A D T 3 S+ 0 0 152 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.373 111.6 47.9 -81.1 -0.4 40.6 9.6 40.9 87 102 A D X + 0 0 72 -3,-2.2 3,-1.6 1,-0.1 4,-0.3 -0.420 52.4 155.5-142.5 67.6 39.2 11.4 43.9 88 103 A V G > S+ 0 0 47 -3,-0.4 3,-1.9 1,-0.3 5,-0.2 0.874 77.0 66.2 -62.7 -29.6 39.7 15.2 43.9 89 104 A A G 3 S+ 0 0 24 1,-0.3 -1,-0.3 -3,-0.1 3,-0.1 0.665 89.0 66.5 -65.7 -16.9 36.6 15.5 46.2 90 105 A A G < S- 0 0 33 -3,-1.6 -1,-0.3 1,-0.3 2,-0.2 0.685 102.5-141.2 -73.8 -17.7 38.6 13.7 48.9 91 106 A G < + 0 0 2 -3,-1.9 -7,-0.5 -4,-0.3 -1,-0.3 -0.603 65.3 121.1 92.8-155.5 41.0 16.6 49.2 92 107 A Y + 0 0 76 -2,-0.2 2,-2.0 1,-0.2 -12,-0.3 0.697 35.5 155.9 61.5 26.8 44.8 16.6 49.6 93 108 A D + 0 0 0 -5,-0.2 2,-0.3 -50,-0.1 131,-0.2 -0.528 33.0 107.3 -86.0 77.6 45.1 18.5 46.4 94 109 A I + 0 0 0 -2,-2.0 -14,-2.0 -51,-0.3 2,-0.3 -0.992 38.6 175.6-154.9 142.7 48.5 19.9 47.2 95 110 A A E -LN 42 79C 0 -53,-2.2 -53,-2.5 -2,-0.3 2,-0.4 -0.982 19.9-139.6-148.7 153.5 52.1 19.5 46.1 96 111 A L E -LN 41 78C 0 -18,-2.4 -18,-2.9 -2,-0.3 2,-0.5 -0.973 13.9-157.9-117.7 133.0 55.5 21.1 46.8 97 112 A L E -LN 40 77C 0 -57,-2.7 -57,-2.3 -2,-0.4 2,-0.6 -0.953 6.8-149.0-115.8 122.7 58.1 21.6 44.1 98 113 A R E -LN 39 76C 60 -22,-2.6 -23,-2.7 -2,-0.5 -22,-1.5 -0.846 22.9-134.9 -89.8 123.8 61.7 22.0 44.9 99 114 A L E - 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