==== 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 1ELC . 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) . 10736.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 155 64.3 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 . 85 35.3 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 . 1 0.4 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 . 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 . 18 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 12.0 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 . 7 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,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 118.9 39.9 33.7 36.0 2 17 A V B +A 182 0A 12 180,-2.3 180,-2.1 1,-0.2 134,-0.1 -0.786 360.0 13.2 -92.9 140.5 36.4 34.5 34.7 3 18 A G S S+ 0 0 41 132,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.831 99.0 143.4 61.8 32.8 35.2 38.0 35.5 4 19 A G - 0 0 22 -3,-0.5 2,-0.3 131,-0.1 144,-0.2 -0.278 42.8-137.7 -90.7-177.8 38.7 39.2 36.5 5 20 A T E -B 147 0B 88 142,-1.8 142,-2.4 -2,-0.1 2,-0.2 -0.948 38.0 -86.0-135.1 159.5 40.6 42.4 36.0 6 21 A E E -B 146 0B 114 -2,-0.3 140,-0.2 140,-0.2 2,-0.1 -0.520 44.2-132.1 -71.6 128.4 44.2 42.9 35.0 7 22 A A - 0 0 2 138,-2.5 2,-0.1 -2,-0.2 138,-0.1 -0.495 25.2-107.0 -68.2 145.6 46.5 42.7 38.1 8 23 A Q > - 0 0 130 -2,-0.1 3,-1.4 1,-0.1 4,-0.4 -0.469 37.5-103.9 -68.3 160.4 49.1 45.5 38.4 9 24 A R T 3 S+ 0 0 121 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.713 115.6 28.8 -54.7 -28.9 52.7 44.3 37.7 10 25 A N T 3 S+ 0 0 87 1,-0.1 -1,-0.3 99,-0.0 50,-0.0 0.246 90.7 101.0-119.1 9.4 53.8 44.1 41.3 11 26 A S S < S+ 0 0 41 -3,-1.4 -2,-0.1 1,-0.3 -1,-0.1 0.881 92.5 23.3 -71.2 -38.4 50.6 43.4 43.2 12 27 A W > + 0 0 26 -4,-0.4 3,-1.7 1,-0.1 -1,-0.3 -0.615 67.4 166.7-129.9 68.0 50.9 39.7 43.7 13 28 A P T 3 + 0 0 32 0, 0.0 97,-1.5 0, 0.0 45,-0.3 0.529 69.6 65.3 -73.9 -6.2 54.7 38.8 43.6 14 29 A S T 3 S+ 0 0 10 95,-0.2 20,-2.7 97,-0.1 98,-0.2 0.533 78.7 109.7 -88.7 -5.3 54.4 35.2 45.1 15 30 A Q E < -I 33 0C 6 -3,-1.7 43,-0.5 18,-0.2 44,-0.3 -0.436 47.5-178.0 -72.5 133.4 52.4 34.1 42.1 16 31 A I E -I 32 0C 0 16,-1.9 16,-0.9 -2,-0.2 2,-0.5 -0.887 24.3-129.5-126.2 162.9 54.2 31.7 39.7 17 32 A S E -IJ 31 56C 0 39,-1.8 39,-2.4 -2,-0.3 2,-0.6 -0.970 15.5-151.8-111.2 129.0 53.4 30.0 36.5 18 33 A L E -IJ 30 55C 0 12,-3.1 11,-3.0 -2,-0.5 12,-1.7 -0.897 23.9-178.4 -96.2 116.6 54.0 26.3 36.3 19 34 A Q E -IJ 28 54C 9 35,-2.9 35,-2.7 -2,-0.6 2,-0.3 -0.887 15.9-150.1-120.4 152.7 54.7 25.4 32.7 20 35 A Y E -IJ 27 53C 68 7,-2.4 7,-2.9 -2,-0.3 2,-0.4 -0.874 31.4 -96.9-120.8 155.4 55.4 22.1 30.9 21 36 A R E +I 26 0C 135 31,-1.9 2,-0.5 -2,-0.3 5,-0.3 -0.495 36.9 179.6 -78.6 124.9 57.5 21.4 27.8 22 37 A S E > -I 25 0C 50 3,-2.4 3,-1.6 -2,-0.4 2,-0.2 -0.939 60.2 -57.2-125.8 103.9 55.6 21.2 24.6 23 38 A G T 3 S- 0 0 75 -2,-0.5 -2,-0.0 1,-0.3 0, 0.0 -0.417 118.7 -23.5 64.0-121.8 57.8 20.5 21.4 24 39 A S T 3 S+ 0 0 126 -2,-0.2 -1,-0.3 -3,-0.1 2,-0.1 0.663 134.5 67.5 -88.4 -18.6 60.4 23.3 21.3 25 40 A S E < S-I 22 0C 75 -3,-1.6 -3,-2.4 -4,-0.0 2,-0.4 -0.217 75.4-127.0 -93.2-179.6 58.1 25.6 23.4 26 41 A W E -I 21 0C 67 -5,-0.3 2,-0.4 -2,-0.1 -5,-0.2 -0.997 20.1-157.2-131.7 127.5 56.8 25.7 26.9 27 42 A A E -I 20 0C 32 -7,-2.9 -7,-2.4 -2,-0.4 2,-0.2 -0.903 19.9-115.4-116.1 143.5 53.1 26.0 27.9 28 43 A H E +I 19 0C 19 -2,-0.4 -9,-0.3 -9,-0.2 3,-0.1 -0.447 38.6 160.2 -65.2 127.2 51.3 27.3 31.1 29 44 A T E - 0 0 32 -11,-3.0 2,-0.3 1,-0.4 159,-0.3 0.741 57.4 -1.5-114.5 -32.6 49.4 24.7 32.9 30 45 A a E -I 18 0C 0 -12,-1.7 -12,-3.1 157,-0.1 -1,-0.4 -0.941 58.8-116.4-154.3 159.5 48.9 25.9 36.5 31 46 A G E +I 17 0C 0 157,-2.4 12,-0.4 -2,-0.3 2,-0.3 -0.372 30.8 175.7 -88.0-179.7 49.6 28.5 39.0 32 47 A G E -I 16 0C 0 -16,-0.9 -16,-1.9 10,-0.1 2,-0.4 -0.965 27.6-112.5-167.7 178.0 51.6 28.2 42.2 33 48 A T E -IK 15 41C 0 8,-2.4 8,-2.8 -2,-0.3 2,-0.4 -0.988 21.4-132.8-128.5 120.8 52.9 30.2 45.2 34 49 A L E + K 0 40C 0 -20,-2.7 78,-2.9 -2,-0.4 6,-0.2 -0.590 34.4 165.8 -63.7 118.8 56.6 30.8 45.9 35 50 A I E + 0 0 4 4,-2.6 2,-0.3 -2,-0.4 5,-0.2 0.609 66.9 14.1-116.9 -19.6 57.0 29.9 49.6 36 51 A R E > S- K 0 39C 81 3,-1.4 3,-1.5 74,-0.1 -1,-0.4 -0.896 90.0-100.8-142.0 164.0 60.8 29.7 49.9 37 52 A Q T 3 S+ 0 0 85 1,-0.3 66,-2.4 -2,-0.3 64,-0.1 0.786 127.4 29.2 -64.3 -20.4 63.4 31.0 47.4 38 53 A N T 3 S+ 0 0 37 64,-0.2 61,-2.3 62,-0.1 2,-0.3 0.052 113.1 74.8-123.3 19.8 63.8 27.3 46.2 39 54 A W E < -KL 36 98C 3 -3,-1.5 -4,-2.6 59,-0.2 -3,-1.4 -0.995 51.7-169.0-138.8 135.9 60.2 25.9 47.0 40 55 A V E -KL 34 97C 0 57,-2.4 57,-2.8 -2,-0.3 2,-0.5 -0.958 12.4-148.3-118.7 137.1 56.8 26.3 45.3 41 56 A M E +KL 33 96C 0 -8,-2.8 -8,-2.4 -2,-0.4 2,-0.2 -0.911 35.4 146.9 -99.1 125.2 53.4 25.2 46.6 42 57 A T E - L 0 95C 0 53,-2.4 53,-2.4 -2,-0.5 2,-0.3 -0.746 52.9 -72.3-139.9-171.7 50.9 24.2 43.9 43 58 A A >> - 0 0 0 -12,-0.4 3,-1.3 51,-0.3 4,-0.5 -0.711 34.7-131.3 -89.0 141.4 48.0 21.6 43.6 44 59 A A G >4 S+ 0 0 0 -2,-0.3 3,-1.5 1,-0.2 -1,-0.1 0.884 104.8 63.3 -55.4 -34.9 49.0 17.9 43.3 45 60 A H G >4 S+ 0 0 11 1,-0.3 3,-0.8 2,-0.2 -1,-0.2 0.665 91.5 67.3 -68.2 -20.3 46.7 17.4 40.3 46 61 A a G <4 S+ 0 0 11 -3,-1.3 -1,-0.3 1,-0.2 3,-0.3 0.799 106.9 37.7 -68.4 -28.3 48.8 19.8 38.4 47 62 A V G << S+ 0 0 13 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.032 80.8 107.3-113.1 29.3 51.8 17.4 38.4 48 63 A D < + 0 0 49 -3,-0.8 2,-0.3 2,-0.1 -1,-0.2 0.786 68.9 73.3 -77.1 -23.3 50.0 14.1 38.0 49 64 A R S S- 0 0 193 -3,-0.3 2,-1.8 -4,-0.2 0, 0.0 -0.646 92.6-122.0 -87.5 146.5 51.3 13.8 34.4 50 65 A E + 0 0 190 -2,-0.3 2,-0.2 2,-0.0 -2,-0.1 -0.580 58.9 145.0 -94.0 76.3 54.9 13.0 34.1 51 66 A L - 0 0 66 -2,-1.8 2,-0.5 -4,-0.1 -31,-0.0 -0.561 59.7-100.8-105.9 160.9 55.9 16.1 32.2 52 67 A T - 0 0 89 -31,-0.2 -31,-1.9 -2,-0.2 2,-0.3 -0.837 51.4-164.0 -79.2 130.8 59.1 18.2 32.2 53 68 A F E -J 20 0C 13 -2,-0.5 21,-1.4 -33,-0.2 2,-0.3 -0.881 18.8-176.9-122.3 149.2 58.1 21.3 34.2 54 69 A R E -JM 19 73C 53 -35,-2.7 -35,-2.9 -2,-0.3 2,-0.4 -0.938 16.7-140.0-134.7 161.0 59.5 24.7 34.8 55 70 A V E -JM 18 72C 0 17,-2.3 17,-2.4 -2,-0.3 2,-0.5 -0.931 7.9-156.9-120.9 139.7 58.4 27.6 37.1 56 71 A V E -JM 17 71C 0 -39,-2.4 -39,-1.8 -2,-0.4 3,-0.3 -0.982 10.3-172.4-121.4 116.2 58.5 31.2 36.0 57 72 A V E S+ M 0 70C 1 13,-2.2 13,-2.3 -2,-0.5 -41,-0.1 -0.753 72.0 30.3-100.3 156.2 58.6 33.8 38.9 58 73 A G S S+ 0 0 6 50,-0.5 10,-0.2 -43,-0.5 -1,-0.2 0.601 86.9 152.1 70.1 13.8 58.2 37.5 38.2 59 74 A E + 0 0 18 -3,-0.3 -1,-0.2 -44,-0.3 3,-0.1 -0.494 13.4 152.0 -76.1 139.2 55.9 36.7 35.2 60 75 A H + 0 0 9 1,-0.4 85,-1.5 4,-0.3 2,-0.6 0.563 69.0 32.8-124.6 -56.0 53.2 39.1 34.1 61 76 A N B > -O 144 0D 13 3,-0.4 3,-1.3 83,-0.2 -1,-0.4 -0.964 67.4-157.0-105.6 111.6 52.3 38.7 30.4 62 77 A L T 3 S+ 0 0 33 81,-2.5 -1,-0.1 -2,-0.6 82,-0.1 0.865 91.7 44.0 -52.8 -37.8 52.8 35.1 29.3 63 78 A N T 3 S+ 0 0 120 80,-0.4 2,-0.3 2,-0.1 -1,-0.2 0.141 111.9 56.7-100.7 17.8 53.3 35.9 25.7 64 79 A Q S < S- 0 0 118 -3,-1.3 2,-0.5 79,-0.2 -3,-0.4 -0.994 84.2-105.6-152.5 135.3 55.7 38.8 26.1 65 80 A N - 0 0 132 -2,-0.3 -3,-0.1 1,-0.2 -2,-0.1 -0.466 30.3-178.5 -66.3 118.2 59.0 39.7 27.7 66 81 A N - 0 0 27 -2,-0.5 -1,-0.2 -5,-0.2 -4,-0.0 0.657 38.7-125.3 -86.0 -22.3 58.3 41.7 30.7 67 82 A G S S+ 0 0 63 2,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.578 96.5 78.5 80.2 16.4 61.9 42.3 31.6 68 83 A T + 0 0 26 -10,-0.2 2,-0.1 40,-0.0 -9,-0.1 0.408 63.6 119.7-132.9 -1.9 61.2 40.8 35.2 69 84 A E - 0 0 32 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.433 37.7-168.8 -80.6 141.8 61.1 37.0 34.7 70 85 A Q E -M 57 0C 42 -13,-2.3 -13,-2.2 -2,-0.1 2,-0.5 -1.000 11.4-154.6-124.2 127.6 63.3 34.2 36.2 71 86 A Y E +M 56 0C 121 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.875 18.2 172.5-102.9 125.1 63.1 30.7 34.8 72 87 A V E -M 55 0C 7 -17,-2.4 -17,-2.3 -2,-0.5 2,-0.1 -0.997 27.0-122.6-140.7 136.3 64.0 27.8 37.0 73 88 A G E -M 54 0C 32 -2,-0.4 27,-2.9 -19,-0.2 2,-0.6 -0.362 26.8-114.3 -70.9 151.0 63.7 24.0 36.5 74 89 A V E +N 99 0C 33 -21,-1.4 25,-0.2 25,-0.2 -21,-0.2 -0.823 32.5 176.8 -88.7 120.8 61.8 21.7 38.9 75 90 A Q E + 0 0 119 23,-2.7 2,-0.4 -2,-0.6 24,-0.2 0.851 62.3 14.1 -88.9 -41.0 64.1 19.4 40.7 76 91 A K E -N 98 0C 100 22,-1.4 22,-2.8 2,-0.0 2,-0.6 -0.990 57.4-154.9-147.3 129.3 61.8 17.4 43.1 77 92 A I E -N 97 0C 72 -2,-0.4 2,-0.7 20,-0.2 20,-0.2 -0.910 9.6-176.0-105.3 112.4 58.1 16.9 43.3 78 93 A V E -N 96 0C 29 18,-3.0 18,-2.4 -2,-0.6 2,-0.2 -0.871 10.7-172.1-102.8 102.4 56.6 16.0 46.8 79 94 A V E -N 95 0C 53 -2,-0.7 16,-0.2 16,-0.2 14,-0.1 -0.639 41.2 -84.5 -89.9 161.8 52.9 15.4 46.5 80 95 A H > - 0 0 17 14,-1.8 3,-2.1 12,-0.4 -1,-0.1 -0.501 37.5-131.0 -63.8 124.8 50.7 14.8 49.5 81 96 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.694 106.5 49.7 -49.3 -25.1 50.9 11.1 50.4 82 97 A Y T 3 S+ 0 0 166 10,-0.1 11,-0.1 2,-0.0 2,-0.1 0.477 81.1 121.4 -96.2 -10.7 47.2 10.9 50.7 83 98 A W < - 0 0 24 -3,-2.1 2,-0.5 9,-0.2 9,-0.1 -0.383 44.1-163.1 -52.7 132.2 46.4 12.6 47.3 84 99 A N B > -P 87 0E 73 7,-0.5 3,-2.4 3,-0.5 6,-0.2 -0.960 16.6-153.8-128.2 123.1 44.4 10.5 45.0 85 100 A T T 3 S+ 0 0 62 -2,-0.5 3,-0.3 1,-0.3 -1,-0.1 0.771 97.8 51.0 -56.0 -34.8 44.1 11.3 41.3 86 101 A D T 3 S+ 0 0 150 1,-0.2 -1,-0.3 2,-0.1 2,-0.1 0.290 113.2 45.6 -85.4 1.0 40.8 9.6 41.0 87 102 A D B X +P 84 0E 74 -3,-2.4 3,-0.7 4,-0.1 -3,-0.5 -0.591 51.4 159.6-148.8 81.0 39.2 11.4 43.9 88 103 A V G > S+ 0 0 32 -3,-0.3 3,-1.6 1,-0.2 5,-0.2 0.852 77.2 66.0 -69.9 -26.7 39.9 15.2 44.0 89 104 A A G 3 S+ 0 0 22 1,-0.3 -1,-0.2 -3,-0.1 3,-0.1 0.668 88.2 68.3 -74.1 -11.8 36.8 15.6 46.3 90 105 A A G < S- 0 0 34 -3,-0.7 2,-0.3 1,-0.3 -1,-0.3 0.766 102.9-137.1 -70.3 -23.4 38.7 13.6 49.0 91 106 A G < + 0 0 2 -3,-1.6 -7,-0.5 -4,-0.3 -1,-0.3 -0.734 67.2 118.3 103.4-156.9 41.1 16.5 49.4 92 107 A Y + 0 0 72 -2,-0.3 2,-2.2 1,-0.2 -12,-0.4 0.656 34.9 154.9 59.5 27.2 44.9 16.5 49.7 93 108 A D + 0 0 0 -5,-0.2 2,-0.3 -50,-0.1 131,-0.2 -0.479 32.8 107.7 -86.0 74.7 45.3 18.4 46.5 94 109 A I + 0 0 0 -2,-2.2 -14,-1.8 -51,-0.3 2,-0.3 -0.999 38.6 176.8-149.6 141.9 48.6 20.0 47.4 95 110 A A E -LN 42 79C 0 -53,-2.4 -53,-2.4 -2,-0.3 2,-0.4 -0.982 18.0-142.3-144.0 157.9 52.2 19.5 46.2 96 111 A L E -LN 41 78C 0 -18,-2.4 -18,-3.0 -2,-0.3 2,-0.5 -0.982 12.4-156.7-125.1 133.2 55.6 21.0 46.9 97 112 A L E -LN 40 77C 0 -57,-2.8 -57,-2.4 -2,-0.4 2,-0.6 -0.940 8.1-146.2-115.5 123.2 58.2 21.5 44.2 98 113 A R E -LN 39 76C 50 -22,-2.8 -23,-2.7 -2,-0.5 -22,-1.4 -0.824 24.0-136.1 -80.0 117.9 61.9 21.9 45.0 99 114 A L E - 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