==== 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 1ELF . 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) . 10719.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 65.0 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 . 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 . 21 8.8 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 1 0, 0.0 3,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 123.9 40.0 33.7 36.0 2 17 A V B 3 +A 182 0A 10 180,-2.6 180,-2.0 1,-0.2 134,-0.1 -0.765 360.0 11.4 -91.8 139.4 36.4 34.5 34.8 3 18 A G T 3 S+ 0 0 40 132,-0.6 -1,-0.2 -2,-0.4 178,-0.1 0.821 97.7 142.9 67.5 31.5 35.2 38.1 35.5 4 19 A G < - 0 0 22 -3,-0.6 2,-0.3 131,-0.1 144,-0.2 -0.261 44.0-137.3 -92.9 174.9 38.6 39.3 36.5 5 20 A T E -B 147 0B 89 142,-2.3 142,-2.5 -2,-0.1 2,-0.2 -0.936 38.3 -86.9-124.7 163.8 40.4 42.5 35.9 6 21 A E E -B 146 0B 111 -2,-0.3 140,-0.2 140,-0.2 2,-0.1 -0.466 43.6-131.1 -75.6 134.2 44.0 42.9 35.0 7 22 A A - 0 0 2 138,-2.7 2,-0.2 -2,-0.2 138,-0.1 -0.477 19.8-108.4 -78.0 150.5 46.4 42.9 37.9 8 23 A Q > - 0 0 126 -2,-0.1 3,-1.7 1,-0.1 4,-0.4 -0.542 35.6-111.2 -70.6 155.0 49.2 45.5 38.3 9 24 A R T 3 S+ 0 0 110 1,-0.3 3,-0.2 -2,-0.2 -1,-0.1 0.744 111.8 36.6 -58.6 -30.7 52.6 44.1 37.7 10 25 A N T 3 S+ 0 0 95 1,-0.1 -1,-0.3 99,-0.0 50,-0.0 0.277 90.2 93.9-109.7 13.9 53.8 44.3 41.3 11 26 A S S < S+ 0 0 45 -3,-1.7 -1,-0.1 1,-0.2 -2,-0.1 0.852 93.7 26.2 -78.0 -30.9 50.7 43.4 43.2 12 27 A W > + 0 0 28 -4,-0.4 3,-1.7 -3,-0.2 -1,-0.2 -0.615 66.7 166.3-131.4 71.7 51.0 39.6 43.7 13 28 A P T 3 S+ 0 0 35 0, 0.0 97,-1.5 0, 0.0 45,-0.3 0.533 71.3 61.9 -73.2 -7.7 54.8 38.8 43.6 14 29 A S T 3 S+ 0 0 10 95,-0.2 20,-2.5 97,-0.1 98,-0.2 0.529 78.8 109.3 -92.2 -4.7 54.5 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 -0.486 49.2-173.7 -67.0 134.8 52.4 34.2 42.1 16 31 A I E -I 32 0C 0 16,-2.3 16,-0.8 -2,-0.2 2,-0.5 -0.890 23.2-129.7-126.1 162.2 54.2 31.8 39.8 17 32 A S E -IJ 31 56C 0 39,-1.9 39,-2.2 -2,-0.3 2,-0.6 -0.955 17.4-152.6-107.2 121.0 53.4 30.2 36.4 18 33 A L E -IJ 30 55C 0 12,-2.9 11,-2.7 -2,-0.5 12,-1.8 -0.862 23.7-179.0 -92.9 122.6 53.9 26.4 36.3 19 34 A Q E -IJ 28 54C 11 35,-2.8 35,-2.6 -2,-0.6 2,-0.3 -0.885 17.4-149.3-124.1 149.8 54.7 25.3 32.8 20 35 A Y E -IJ 27 53C 68 7,-2.4 7,-2.4 -2,-0.3 2,-0.3 -0.871 30.8 -99.8-119.3 158.4 55.4 22.1 30.9 21 36 A R E -I 26 0C 110 31,-2.0 2,-0.4 -2,-0.3 31,-0.2 -0.522 37.4-179.1 -75.8 135.3 57.6 21.4 27.9 22 37 A S E > -I 25 0C 47 3,-3.4 3,-2.2 -2,-0.3 2,-0.6 -0.861 57.4 -60.0-142.1 92.3 55.6 21.1 24.8 23 38 A G T 3 S- 0 0 71 -2,-0.4 -2,-0.0 1,-0.3 0, 0.0 -0.540 120.0 -17.6 71.6-110.2 57.6 20.3 21.7 24 39 A S T 3 S+ 0 0 114 -2,-0.6 -1,-0.3 -3,-0.1 2,-0.2 0.365 133.7 54.0-106.0 8.1 60.0 23.1 21.3 25 40 A S E < S-I 22 0C 67 -3,-2.2 -3,-3.4 -5,-0.0 2,-0.4 -0.643 77.3-112.1-131.7-177.9 58.2 25.4 23.6 26 41 A W E -I 21 0C 69 -5,-0.2 2,-0.4 -2,-0.2 -5,-0.2 -0.918 24.6-157.5-119.4 148.7 56.7 25.8 27.0 27 42 A A E -I 20 0C 27 -7,-2.4 -7,-2.4 -2,-0.4 2,-0.2 -0.981 19.7-117.6-132.3 134.5 53.1 26.0 27.9 28 43 A H E +I 19 0C 24 -2,-0.4 -9,-0.2 -9,-0.2 3,-0.1 -0.433 40.8 155.5 -63.8 131.8 51.3 27.4 31.0 29 44 A T E - 0 0 44 -11,-2.7 2,-0.3 1,-0.4 157,-0.3 0.639 57.9 -0.8-127.5 -29.0 49.3 24.8 32.9 30 45 A a E -I 18 0C 3 -12,-1.8 -12,-2.9 157,-0.1 -1,-0.4 -0.940 58.2-120.6-153.1 168.0 48.9 25.9 36.5 31 46 A G E +I 17 0C 1 157,-2.6 12,-0.4 -2,-0.3 2,-0.3 -0.453 29.1 175.2 -97.8-176.3 49.6 28.6 39.0 32 47 A G E -I 16 0C 0 -16,-0.8 -16,-2.3 -2,-0.2 2,-0.4 -0.949 27.2-112.1-173.2 176.8 51.5 28.2 42.2 33 48 A T E -IK 15 41C 1 8,-2.4 8,-2.9 -2,-0.3 2,-0.5 -0.987 22.4-129.0-127.9 130.9 52.9 30.2 45.1 34 49 A L E + K 0 40C 1 -20,-2.5 78,-2.8 -2,-0.4 6,-0.2 -0.694 34.0 166.6 -75.5 121.1 56.5 30.8 46.0 35 50 A I E + 0 0 2 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.662 66.6 11.7-112.3 -22.2 57.0 29.9 49.6 36 51 A R E > S- K 0 39C 83 3,-1.9 3,-1.3 74,-0.1 -1,-0.3 -0.915 89.2 -98.0-138.4 171.3 60.7 29.7 49.9 37 52 A Q T 3 S+ 0 0 87 -2,-0.3 66,-2.3 1,-0.3 64,-0.1 0.758 127.4 26.6 -63.9 -20.5 63.4 30.8 47.5 38 53 A N T 3 S+ 0 0 41 64,-0.2 61,-2.4 62,-0.1 2,-0.4 0.134 113.0 76.2-126.9 21.2 63.7 27.3 46.3 39 54 A W E < -KL 36 98C 3 -3,-1.3 -4,-2.3 59,-0.2 -3,-1.9 -0.999 51.5-170.2-136.2 136.8 60.2 25.9 47.0 40 55 A V E -KL 34 97C 0 57,-2.2 57,-2.7 -2,-0.4 2,-0.5 -0.951 13.3-145.3-119.4 139.5 56.8 26.3 45.3 41 56 A M E +KL 33 96C 0 -8,-2.9 -8,-2.4 -2,-0.4 2,-0.2 -0.901 35.5 143.9-101.1 131.9 53.4 25.3 46.5 42 57 A T E - L 0 95C 0 53,-2.5 53,-2.4 -2,-0.5 2,-0.3 -0.801 52.1 -70.7-147.5-172.5 50.8 24.1 43.9 43 58 A A >> - 0 0 0 -12,-0.4 3,-1.4 51,-0.2 4,-0.5 -0.725 33.3-131.8 -89.4 141.7 48.0 21.6 43.5 44 59 A A G >4 S+ 0 0 0 -2,-0.3 3,-1.6 1,-0.2 -1,-0.1 0.883 105.0 62.0 -56.4 -35.2 48.9 17.9 43.3 45 60 A H G >4 S+ 0 0 56 1,-0.3 3,-0.8 2,-0.2 4,-0.3 0.724 92.9 65.1 -67.7 -15.9 46.7 17.4 40.2 46 61 A a G <4 S+ 0 0 11 -3,-1.4 -1,-0.3 1,-0.2 3,-0.2 0.740 107.7 40.8 -72.6 -24.4 48.8 19.9 38.3 47 62 A V G << S+ 0 0 14 -3,-1.6 -1,-0.2 -4,-0.5 -2,-0.2 0.151 79.6 107.5-112.3 23.1 51.7 17.5 38.5 48 63 A D < + 0 0 61 -3,-0.8 2,-0.2 -4,-0.1 -1,-0.1 0.830 67.4 74.7 -61.2 -34.7 49.9 14.2 37.9 49 64 A R S S- 0 0 177 -4,-0.3 2,-1.7 -3,-0.2 0, 0.0 -0.541 89.1-122.9 -80.5 149.6 51.4 13.9 34.4 50 65 A E + 0 0 179 -2,-0.2 2,-0.2 2,-0.0 -1,-0.1 -0.522 62.4 137.1 -93.4 76.5 55.0 12.9 34.1 51 66 A L - 0 0 58 -2,-1.7 2,-0.5 -4,-0.1 -29,-0.1 -0.571 63.4 -94.9-112.7 169.0 56.1 16.0 32.2 52 67 A T - 0 0 94 -31,-0.2 -31,-2.0 -2,-0.2 2,-0.3 -0.803 50.1-164.6 -86.6 129.4 59.0 18.3 32.3 53 68 A F E -J 20 0C 13 -2,-0.5 21,-1.4 -33,-0.2 2,-0.3 -0.855 15.8-178.0-118.4 145.7 58.1 21.2 34.3 54 69 A R E -JM 19 73C 52 -35,-2.6 -35,-2.8 -2,-0.3 2,-0.4 -0.954 17.4-138.0-132.3 164.0 59.5 24.7 34.9 55 70 A V E -JM 18 72C 0 17,-2.8 17,-2.6 -2,-0.3 2,-0.5 -0.948 8.9-159.0-117.7 137.8 58.5 27.6 37.1 56 71 A V E -JM 17 71C 0 -39,-2.2 -39,-1.9 -2,-0.4 3,-0.3 -0.977 10.5-172.5-116.0 121.4 58.5 31.2 36.0 57 72 A V E + M 0 70C 2 13,-2.3 13,-2.1 -2,-0.5 -41,-0.1 -0.774 67.9 32.7-103.9 159.9 58.7 33.9 38.7 58 73 A G S S+ 0 0 7 50,-0.5 2,-0.3 -43,-0.5 10,-0.2 0.804 86.7 154.0 68.0 27.2 58.3 37.7 38.1 59 74 A E + 0 0 17 -44,-0.4 -1,-0.2 -3,-0.3 3,-0.1 -0.666 17.5 147.4 -93.2 145.3 55.9 36.9 35.3 60 75 A H + 0 0 11 -2,-0.3 85,-1.4 1,-0.3 2,-0.7 0.479 69.5 35.7-136.2 -56.3 53.1 39.2 34.1 61 76 A N B > -O 144 0D 11 3,-0.3 3,-1.7 83,-0.2 -1,-0.3 -0.920 66.4-156.3-105.2 115.0 52.4 38.8 30.3 62 77 A L T 3 S+ 0 0 36 81,-2.8 -1,-0.1 -2,-0.7 82,-0.1 0.849 90.2 44.2 -54.7 -30.8 52.9 35.2 29.3 63 78 A N T 3 S+ 0 0 111 80,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.187 108.9 57.2-103.6 14.6 53.6 36.1 25.7 64 79 A Q S < S- 0 0 117 -3,-1.7 2,-0.3 79,-0.2 -3,-0.3 -1.000 82.5-105.4-143.3 145.5 56.0 39.0 26.0 65 80 A N + 0 0 133 -2,-0.3 -2,-0.1 1,-0.2 -3,-0.1 -0.515 32.0 177.6 -68.6 129.6 59.3 39.8 27.6 66 81 A N - 0 0 31 -2,-0.3 -1,-0.2 -8,-0.1 -4,-0.0 0.536 41.5-122.3-104.4 -11.9 58.7 41.9 30.6 67 82 A G S S+ 0 0 60 1,-0.0 -2,-0.1 2,-0.0 -9,-0.0 0.559 96.8 77.5 80.5 5.3 62.3 42.3 31.8 68 83 A T + 0 0 24 -10,-0.2 2,-0.1 40,-0.0 -9,-0.1 0.465 63.2 113.9-124.9 0.5 61.5 40.8 35.2 69 84 A E - 0 0 26 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.383 39.8-166.3 -83.8 149.1 61.2 37.0 34.8 70 85 A Q E -M 57 0C 42 -13,-2.1 -13,-2.3 -2,-0.1 2,-0.5 -0.997 9.9-153.4-129.6 140.3 63.3 34.2 36.1 71 86 A Y E +M 56 0C 107 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.943 19.4 169.9-115.9 125.7 63.1 30.7 34.8 72 87 A V E -M 55 0C 6 -17,-2.6 -17,-2.8 -2,-0.5 2,-0.0 -0.992 27.0-120.4-143.0 143.2 64.0 27.8 36.9 73 88 A G E -M 54 0C 29 -2,-0.4 27,-2.9 -19,-0.2 2,-0.6 -0.295 25.3-115.4 -75.3 157.5 63.6 24.0 36.6 74 89 A V E +N 99 0C 32 -21,-1.4 25,-0.2 25,-0.2 -21,-0.2 -0.869 30.0 177.6 -96.1 121.2 61.8 21.7 39.0 75 90 A Q E + 0 0 104 23,-2.8 2,-0.3 -2,-0.6 24,-0.2 0.718 64.7 12.5 -93.2 -25.2 64.2 19.3 40.7 76 91 A K E -N 98 0C 94 22,-1.4 22,-2.7 2,-0.0 2,-0.5 -0.971 57.5-154.3-155.5 135.5 61.8 17.4 43.0 77 92 A I E -N 97 0C 73 -2,-0.3 2,-0.6 20,-0.2 20,-0.2 -0.963 9.2-175.0-114.9 123.1 58.1 16.9 43.3 78 93 A V E -N 96 0C 29 18,-2.9 18,-2.5 -2,-0.5 2,-0.2 -0.923 9.7-172.2-114.1 105.1 56.6 16.0 46.7 79 94 A V E -N 95 0C 56 -2,-0.6 16,-0.2 16,-0.2 14,-0.1 -0.613 41.0 -84.4 -92.0 160.3 52.8 15.4 46.5 80 95 A H > - 0 0 19 14,-2.0 3,-2.2 12,-0.4 -1,-0.1 -0.454 37.4-128.7 -60.0 133.2 50.7 14.8 49.5 81 96 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.712 107.5 48.7 -48.9 -29.7 50.9 11.0 50.5 82 97 A Y T 3 S+ 0 0 164 10,-0.1 -2,-0.1 2,-0.0 11,-0.1 0.434 80.9 122.8 -96.0 2.3 47.2 10.8 50.6 83 98 A W < - 0 0 29 -3,-2.2 2,-0.4 9,-0.2 9,-0.1 -0.372 40.3-167.9 -66.2 141.0 46.4 12.5 47.3 84 99 A N > - 0 0 71 7,-0.5 3,-2.3 3,-0.3 6,-0.2 -0.943 17.2-152.9-135.2 116.8 44.4 10.4 45.0 85 100 A T T 3 S+ 0 0 78 -2,-0.4 3,-0.4 1,-0.3 -1,-0.1 0.756 96.8 52.0 -50.3 -34.6 44.0 11.4 41.3 86 101 A D T 3 S+ 0 0 153 1,-0.2 -1,-0.3 -3,-0.1 3,-0.1 0.347 112.5 47.4 -87.1 6.3 40.6 9.7 41.0 87 102 A D X + 0 0 73 -3,-2.3 3,-1.6 4,-0.1 4,-0.3 -0.407 52.6 155.7-145.7 67.4 39.2 11.4 44.0 88 103 A V G > S+ 0 0 47 -3,-0.4 3,-1.7 1,-0.2 5,-0.2 0.840 76.5 66.7 -63.4 -25.1 39.8 15.2 44.1 89 104 A A G 3 S+ 0 0 24 1,-0.3 -1,-0.2 -3,-0.1 3,-0.1 0.682 88.3 67.5 -68.6 -15.9 36.8 15.6 46.3 90 105 A A G < S- 0 0 32 -3,-1.6 -1,-0.3 1,-0.3 2,-0.2 0.680 102.6-138.5 -72.8 -16.5 38.7 13.7 49.0 91 106 A G < + 0 0 3 -3,-1.7 -7,-0.5 -4,-0.3 -1,-0.3 -0.628 66.5 118.7 95.8-157.1 41.1 16.6 49.3 92 107 A Y + 0 0 76 -2,-0.2 2,-2.3 1,-0.2 -12,-0.4 0.653 36.0 155.2 61.2 23.3 44.9 16.6 49.7 93 108 A D + 0 0 0 -5,-0.2 2,-0.3 -50,-0.1 131,-0.2 -0.470 33.3 106.4 -82.9 79.4 45.2 18.4 46.5 94 109 A I + 0 0 0 -2,-2.3 -14,-2.0 -51,-0.3 2,-0.3 -0.993 38.2 174.3-157.8 141.4 48.6 19.9 47.3 95 110 A A E -LN 42 79C 0 -53,-2.4 -53,-2.5 -2,-0.3 2,-0.4 -0.977 19.8-140.0-148.4 154.7 52.2 19.4 46.3 96 111 A L E -LN 41 78C 0 -18,-2.5 -18,-2.9 -2,-0.3 2,-0.5 -0.980 13.6-154.9-122.0 137.9 55.5 21.1 46.9 97 112 A L E -LN 40 77C 0 -57,-2.7 -57,-2.2 -2,-0.4 2,-0.6 -0.939 6.2-147.7-116.6 119.9 58.1 21.6 44.2 98 113 A R E -LN 39 76C 63 -22,-2.7 -23,-2.8 -2,-0.5 -22,-1.4 -0.807 23.1-135.8 -84.5 127.2 61.8 21.9 44.9 99 114 A L E - 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