==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-APR-99 1QGF . COMPND 2 MOLECULE: ELASTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR R.C.WILMOUTH,S.KASSAMALLY,N.J.WESTWOOD,R.J.SHEPPARD, . 241 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10616.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 160 66.4 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 . 83 34.4 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 . 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 8.7 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 . 12 5.0 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 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 0.000 360.0 360.0 360.0 119.2 -11.4 33.2 35.8 2 17 A V B 3 +A 182 0A 10 180,-2.4 180,-1.9 1,-0.2 134,-0.1 -0.770 360.0 10.4 -90.0 138.2 -14.9 33.9 34.6 3 18 A G T 3 S+ 0 0 42 132,-0.6 -1,-0.2 -2,-0.4 178,-0.1 0.753 97.8 144.3 64.3 33.1 -16.2 37.4 35.2 4 19 A G < - 0 0 23 -3,-0.6 2,-0.3 131,-0.1 144,-0.2 -0.228 43.7-137.0 -92.1 177.8 -12.7 38.7 36.2 5 20 A T E -B 147 0B 87 142,-2.2 142,-2.4 -2,-0.1 2,-0.3 -0.946 38.9 -88.7-126.2 156.7 -11.0 42.0 35.7 6 21 A E E -B 146 0B 103 -2,-0.3 140,-0.2 140,-0.2 2,-0.1 -0.485 45.7-129.2 -71.1 126.8 -7.3 42.3 34.7 7 22 A A - 0 0 1 138,-2.6 138,-0.1 -2,-0.3 2,-0.1 -0.465 22.7-105.6 -69.9 148.7 -5.1 42.4 37.7 8 23 A Q >> - 0 0 133 -2,-0.1 3,-1.6 1,-0.1 4,-0.5 -0.479 37.8-115.4 -65.3 149.2 -2.5 45.2 38.2 9 24 A R T 34 S+ 0 0 103 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.636 111.4 40.7 -68.9 -11.7 0.9 43.5 37.5 10 25 A N T 34 S+ 0 0 89 1,-0.1 -1,-0.3 99,-0.0 -2,-0.1 0.222 90.1 90.3-116.6 15.1 2.2 44.0 41.0 11 26 A S T <4 S+ 0 0 57 -3,-1.6 -2,-0.1 1,-0.2 -1,-0.1 0.892 97.8 26.3 -72.8 -39.4 -1.0 43.2 43.0 12 27 A W >< + 0 0 27 -4,-0.5 3,-2.1 1,-0.1 -1,-0.2 -0.526 65.9 164.8-129.1 69.5 -0.3 39.4 43.3 13 28 A P T 3 S+ 0 0 30 0, 0.0 97,-1.5 0, 0.0 45,-0.3 0.643 73.0 61.1 -69.6 -11.4 3.4 38.8 43.2 14 29 A S T 3 S+ 0 0 8 95,-0.2 20,-2.8 97,-0.1 2,-0.3 0.596 78.6 107.5 -89.1 -10.9 3.2 35.2 44.6 15 30 A Q E < -I 33 0C 5 -3,-2.1 43,-0.4 18,-0.2 44,-0.4 -0.519 51.0-173.8 -68.5 132.7 1.0 34.0 41.7 16 31 A I E -I 32 0C 0 16,-2.3 16,-0.9 -2,-0.3 2,-0.5 -0.831 23.9-127.7-121.6 162.9 3.0 31.8 39.3 17 32 A S E -IJ 31 56C 0 39,-2.3 39,-2.4 -2,-0.3 2,-0.5 -0.962 18.2-154.5-107.6 122.6 2.2 30.1 36.0 18 33 A L E -IJ 30 55C 0 12,-3.1 11,-2.9 -2,-0.5 12,-1.9 -0.878 23.9-179.4-101.9 117.4 2.8 26.3 35.9 19 34 A Q E -IJ 28 54C 11 35,-2.8 35,-2.5 -2,-0.5 2,-0.3 -0.877 19.6-145.3-120.6 156.9 3.5 25.3 32.3 20 35 A Y E -IJ 27 53C 69 7,-2.5 7,-2.6 -2,-0.3 2,-0.3 -0.905 30.1-102.6-122.7 153.5 4.3 22.1 30.4 21 36 A R E +I 26 0C 129 31,-2.2 2,-0.4 -2,-0.3 31,-0.3 -0.572 37.5 177.8 -74.4 133.5 6.5 21.6 27.3 22 36AA S E > -I 25 0C 67 3,-3.0 3,-2.1 -2,-0.3 2,-0.3 -0.931 58.5 -59.3-139.6 98.3 4.5 21.2 24.1 23 36BA G T 3 S- 0 0 64 -2,-0.4 -2,-0.0 1,-0.3 -1,-0.0 -0.359 119.1 -14.6 66.8-118.6 6.7 20.8 21.0 24 36CA S T 3 S+ 0 0 134 -2,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.494 134.1 45.7 -97.1 -1.0 9.0 23.7 20.6 25 37 A S E < S-I 22 0C 73 -3,-2.1 -3,-3.0 -5,-0.0 2,-0.3 -0.526 79.1-108.2-131.4-171.0 7.1 25.9 23.1 26 38 A W E -I 21 0C 80 -5,-0.3 2,-0.4 -2,-0.2 -5,-0.2 -0.932 21.1-153.2-122.1 146.3 5.4 25.9 26.5 27 39 A A E -I 20 0C 29 -7,-2.6 -7,-2.5 -2,-0.3 2,-0.2 -0.988 20.4-120.1-126.7 133.4 1.7 25.9 27.5 28 40 A H E +I 19 0C 18 -2,-0.4 -9,-0.3 -9,-0.2 3,-0.1 -0.521 38.6 161.0 -63.6 137.8 0.1 27.3 30.7 29 41 A T E - 0 0 29 -11,-2.9 2,-0.3 1,-0.4 159,-0.2 0.638 57.4 -5.1-125.7 -32.3 -1.7 24.6 32.5 30 42 A a E -I 18 0C 0 -12,-1.9 -12,-3.1 157,-0.1 -1,-0.4 -0.967 60.1-115.0-153.7 170.8 -2.3 25.7 36.1 31 43 A G E -I 17 0C 0 157,-2.6 12,-0.4 -2,-0.3 2,-0.3 -0.487 29.3-179.6-100.0-170.2 -1.5 28.4 38.7 32 44 A G E -I 16 0C 0 -16,-0.9 -16,-2.3 -2,-0.2 2,-0.4 -0.918 25.9-115.3-171.6 174.3 0.6 28.1 41.8 33 45 A T E -IK 15 41C 0 8,-2.6 8,-3.0 -2,-0.3 2,-0.5 -0.996 22.9-129.8-127.7 126.1 1.8 30.2 44.8 34 46 A L E + K 0 40C 1 -20,-2.8 78,-3.4 -2,-0.4 6,-0.2 -0.668 35.5 166.1 -72.4 118.9 5.5 30.9 45.4 35 47 A I E + 0 0 2 4,-2.7 2,-0.3 -2,-0.5 5,-0.2 0.634 65.5 12.7-113.1 -19.7 6.0 30.0 49.0 36 48 A R E > S- K 0 39C 90 3,-1.7 3,-1.6 74,-0.1 -1,-0.4 -0.906 89.5 -98.6-139.1 168.4 9.8 29.9 49.3 37 49 A Q T 3 S+ 0 0 84 -2,-0.3 66,-2.4 1,-0.3 64,-0.1 0.794 128.1 27.8 -64.0 -20.4 12.4 31.1 46.8 38 50 A N T 3 S+ 0 0 52 64,-0.2 61,-2.4 62,-0.1 2,-0.4 0.084 112.5 77.4-123.1 23.5 12.7 27.5 45.6 39 51 A W E < -KL 36 98C 5 -3,-1.6 -4,-2.7 59,-0.2 -3,-1.7 -0.987 50.9-169.5-137.6 137.0 9.2 26.1 46.4 40 52 A V E -KL 34 97C 0 57,-2.1 57,-3.0 -2,-0.4 2,-0.5 -0.960 13.7-146.0-120.8 136.6 5.8 26.4 44.8 41 53 A M E +KL 33 96C 0 -8,-3.0 -8,-2.6 -2,-0.4 2,-0.2 -0.879 36.6 145.6 -98.2 126.1 2.5 25.3 46.2 42 54 A T E - L 0 95C 0 53,-2.7 53,-2.2 -2,-0.5 2,-0.4 -0.703 50.3 -70.4-143.5-171.7 -0.0 24.0 43.6 43 55 A A >> - 0 0 0 -12,-0.4 3,-0.8 51,-0.3 4,-0.5 -0.777 30.8-133.7 -89.0 145.2 -2.8 21.4 43.2 44 56 A A G >4 S+ 0 0 0 -2,-0.4 3,-1.5 1,-0.2 4,-0.2 0.878 105.8 61.0 -59.2 -38.1 -1.9 17.7 43.1 45 57 A H G >4 S+ 0 0 41 1,-0.3 3,-0.9 2,-0.2 4,-0.3 0.784 94.1 63.7 -66.9 -17.2 -4.3 17.4 40.0 46 58 A a G <4 S+ 0 0 7 -3,-0.8 -1,-0.3 1,-0.2 3,-0.2 0.780 107.3 42.0 -74.4 -24.0 -2.1 19.8 38.0 47 59 A V G << S+ 0 0 15 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.249 82.0 104.1-110.8 16.7 0.9 17.4 38.2 48 60 A D < + 0 0 52 -3,-0.9 -1,-0.2 -4,-0.2 -2,-0.1 0.898 65.9 76.1 -64.7 -41.0 -1.0 14.1 37.6 49 61 A R S S- 0 0 54 -4,-0.3 2,-2.0 -3,-0.2 0, 0.0 -0.420 91.8-116.1 -73.0 154.5 0.2 13.9 33.9 50 62 A E + 0 0 193 -2,-0.1 -1,-0.1 2,-0.0 2,-0.1 -0.245 67.0 141.4 -80.1 52.4 3.8 12.7 33.2 51 63 A L - 0 0 74 -2,-2.0 2,-0.6 -4,-0.1 -31,-0.0 -0.438 60.5-106.5 -96.3 168.6 4.7 16.1 31.6 52 64 A T - 0 0 72 -31,-0.3 -31,-2.2 -2,-0.1 2,-0.3 -0.883 46.7-163.6 -91.8 119.7 7.8 18.3 31.6 53 65 A F E -J 20 0C 14 -2,-0.6 21,-1.4 -33,-0.2 2,-0.3 -0.753 18.4-179.9-110.9 151.3 7.0 21.3 33.8 54 65AA R E -JM 19 73C 46 -35,-2.5 -35,-2.8 -2,-0.3 2,-0.4 -0.957 20.1-135.1-135.5 160.5 8.4 24.7 34.4 55 66 A V E -JM 18 72C 0 17,-2.9 17,-2.4 -2,-0.3 2,-0.5 -0.949 10.7-159.0-113.6 136.6 7.4 27.6 36.6 56 67 A V E -JM 17 71C 0 -39,-2.4 -39,-2.3 -2,-0.4 3,-0.3 -0.972 11.1-174.2-116.0 119.8 7.2 31.2 35.5 57 68 A V E + M 0 70C 1 13,-2.4 13,-2.2 -2,-0.5 52,-0.1 -0.772 68.7 33.6-107.0 155.1 7.3 33.9 38.2 58 69 A G S S+ 0 0 5 50,-0.6 2,-0.3 -43,-0.4 10,-0.2 0.811 87.0 151.7 71.2 24.7 6.9 37.6 37.5 59 70 A E + 0 0 20 -44,-0.4 -1,-0.2 -3,-0.3 3,-0.1 -0.690 16.9 150.1 -92.7 142.5 4.4 36.7 34.8 60 71 A H + 0 0 7 1,-0.3 85,-1.7 -2,-0.3 2,-0.6 0.531 69.7 34.7-131.2 -51.6 1.5 39.0 33.7 61 72 A N B > -O 144 0D 10 3,-0.3 3,-1.2 83,-0.2 -1,-0.3 -0.932 60.9-160.5-113.2 119.4 0.7 38.4 30.0 62 73 A L T 3 S+ 0 0 39 81,-2.8 -1,-0.1 -2,-0.6 82,-0.1 0.694 92.2 45.7 -68.7 -21.6 1.2 34.8 28.8 63 74 A N T 3 S+ 0 0 102 80,-0.2 2,-0.3 2,-0.0 -1,-0.3 0.229 110.8 53.5-105.1 10.6 1.4 35.9 25.1 64 75 A Q S < S- 0 0 122 -3,-1.2 2,-0.6 79,-0.2 -3,-0.3 -0.999 84.9-106.3-145.3 148.8 3.8 38.9 25.5 65 76 A N - 0 0 136 -2,-0.3 -3,-0.1 1,-0.2 -6,-0.0 -0.619 31.2-175.9 -74.0 119.9 7.3 39.6 26.9 66 77 A N - 0 0 30 -2,-0.6 -1,-0.2 -5,-0.2 -4,-0.0 0.545 35.2-126.9 -90.0 -15.6 6.6 41.6 30.1 67 78 A G S S+ 0 0 62 1,-0.1 -2,-0.1 2,-0.0 -8,-0.1 0.709 95.2 75.4 73.7 21.5 10.3 42.2 30.9 68 79 A T + 0 0 26 -10,-0.2 2,-0.1 -11,-0.1 40,-0.1 0.425 63.6 117.0-136.1 -10.8 9.8 40.9 34.4 69 80 A E - 0 0 26 -13,-0.0 2,-0.4 40,-0.0 -11,-0.2 -0.353 39.8-165.6 -69.7 150.4 9.5 37.1 34.1 70 81 A Q E -M 57 0C 46 -13,-2.2 -13,-2.4 -2,-0.1 2,-0.4 -0.995 11.8-152.7-131.3 133.3 11.9 34.5 35.5 71 82 A Y E +M 56 0C 113 -2,-0.4 2,-0.3 -15,-0.2 -15,-0.2 -0.946 18.4 171.9-111.2 129.3 11.7 30.9 34.2 72 83 A V E -M 55 0C 8 -17,-2.4 -17,-2.9 -2,-0.4 2,-0.1 -0.999 27.6-122.6-142.3 141.8 12.7 27.9 36.3 73 84 A G E -M 54 0C 31 -2,-0.3 27,-2.8 -19,-0.2 2,-0.7 -0.374 28.9-113.0 -78.0 162.2 12.5 24.1 35.9 74 85 A V E +N 99 0C 31 -21,-1.4 25,-0.2 25,-0.2 -21,-0.2 -0.854 32.2 179.9 -94.8 115.1 10.7 21.8 38.4 75 86 A Q E + 0 0 112 23,-2.5 2,-0.3 -2,-0.7 24,-0.2 0.834 66.1 13.2 -86.6 -34.6 13.3 19.6 40.1 76 87 A K E -N 98 0C 85 22,-1.6 22,-2.8 2,-0.0 2,-0.5 -0.998 59.4-154.4-147.9 139.1 11.1 17.7 42.4 77 88 A I E -N 97 0C 68 -2,-0.3 2,-0.6 20,-0.2 20,-0.2 -0.968 9.0-173.9-116.9 119.2 7.3 17.1 42.8 78 89 A V E -N 96 0C 27 18,-3.2 18,-2.7 -2,-0.5 2,-0.2 -0.902 7.4-171.5-115.5 102.7 5.9 16.2 46.1 79 90 A V E -N 95 0C 44 -2,-0.6 16,-0.2 16,-0.2 14,-0.1 -0.633 41.0 -91.4 -86.5 147.2 2.1 15.3 46.0 80 91 A H > - 0 0 24 14,-2.4 3,-2.0 12,-0.3 -1,-0.1 -0.365 37.0-129.4 -54.9 133.8 0.2 14.8 49.2 81 92 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.681 104.9 54.6 -65.3 -15.6 0.5 11.1 49.9 82 93 A Y T 3 S+ 0 0 167 10,-0.1 -2,-0.1 2,-0.0 11,-0.1 0.475 80.3 120.3 -95.3 -0.7 -3.3 10.8 50.4 83 94 A W < - 0 0 30 -3,-2.0 2,-0.4 9,-0.2 9,-0.1 -0.373 41.4-170.8 -63.0 142.7 -4.2 12.3 47.0 84 95 A N > - 0 0 71 7,-0.4 3,-2.3 3,-0.3 6,-0.2 -0.938 19.6-151.9-137.4 116.3 -6.2 10.1 44.6 85 96 A T T 3 S+ 0 0 74 -2,-0.4 3,-0.4 1,-0.3 -1,-0.1 0.748 97.1 58.1 -57.9 -26.4 -6.7 11.2 41.0 86 97 A D T 3 S+ 0 0 146 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.499 110.9 42.6 -80.9 -7.6 -10.0 9.2 40.8 87 98 A D X + 0 0 76 -3,-2.3 3,-1.8 4,-0.1 4,-0.4 -0.546 53.5 161.5-143.0 74.7 -11.5 11.2 43.8 88 99 A V G > S+ 0 0 42 -3,-0.4 3,-1.4 1,-0.3 5,-0.2 0.863 80.3 64.0 -63.0 -29.2 -10.9 15.0 43.7 89 99AA A G 3 S+ 0 0 20 1,-0.3 -1,-0.3 -3,-0.1 3,-0.1 0.685 87.1 69.6 -70.6 -13.4 -13.8 15.3 46.2 90 99BA A G < S- 0 0 38 -3,-1.8 -1,-0.3 1,-0.3 2,-0.3 0.745 100.3-142.5 -76.6 -21.9 -11.8 13.3 48.8 91 100 A G < + 0 0 3 -3,-1.4 -7,-0.4 -4,-0.4 -1,-0.3 -0.616 65.9 121.5 99.8-156.4 -9.5 16.3 49.1 92 101 A Y + 0 0 79 -2,-0.3 2,-2.1 1,-0.2 -12,-0.3 0.742 37.3 156.2 63.1 26.7 -5.7 16.3 49.6 93 102 A D + 0 0 1 -5,-0.2 2,-0.3 -50,-0.1 131,-0.2 -0.498 32.3 105.9 -86.7 76.8 -5.5 18.3 46.3 94 103 A I + 0 0 0 -2,-2.1 -14,-2.4 -51,-0.3 2,-0.3 -0.991 38.8 174.7-153.1 147.7 -2.1 19.9 47.0 95 104 A A E -LN 42 79C 0 -53,-2.2 -53,-2.7 -2,-0.3 2,-0.4 -0.986 20.6-138.4-154.7 148.5 1.5 19.5 45.9 96 105 A L E -LN 41 78C 0 -18,-2.7 -18,-3.2 -2,-0.3 2,-0.5 -0.954 13.2-156.5-114.0 136.9 4.8 21.2 46.5 97 106 A L E -LN 40 77C 0 -57,-3.0 -57,-2.1 -2,-0.4 2,-0.5 -0.945 6.8-148.8-113.1 119.2 7.2 21.8 43.6 98 107 A R E -LN 39 76C 53 -22,-2.8 -23,-2.5 -2,-0.5 -22,-1.6 -0.785 23.2-135.2 -84.8 124.4 10.9 22.2 44.4 99 108 A L E - 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