==== 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 (SERINE PROTEASE) 15-OCT-99 1QNJ . COMPND 2 MOLECULE: ELASTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR M.WURTELE,M.HAHN,K.HILPERT,W.HOHNE . 240 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10668.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 152 63.3 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 . 83 34.6 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 . 18 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 4.2 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,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 122.3 11.3 -4.5 -1.5 2 17 A V B 3 +A 182 0A 10 180,-2.5 180,-1.9 1,-0.2 134,-0.1 -0.786 360.0 10.7 -89.5 133.9 14.8 -5.2 -2.7 3 18 A G T 3 S+ 0 0 42 132,-0.6 146,-0.2 -2,-0.4 -1,-0.2 0.789 97.8 139.4 71.9 24.4 16.1 -8.7 -2.0 4 19 A G < - 0 0 22 -3,-0.5 2,-0.3 144,-0.1 144,-0.2 -0.245 46.1-133.2 -89.9-179.6 12.7 -10.0 -0.9 5 20 A T E -B 147 0B 85 142,-2.3 142,-2.5 -2,-0.1 2,-0.3 -0.908 39.1 -87.4-126.9 157.6 10.8 -13.3 -1.5 6 21 A E E -B 146 0B 115 -2,-0.3 140,-0.3 140,-0.2 2,-0.1 -0.541 46.6-127.9 -69.6 126.2 7.2 -13.6 -2.5 7 22 A A - 0 0 2 138,-2.7 2,-0.1 -2,-0.3 138,-0.1 -0.478 22.7-106.1 -67.2 145.7 4.9 -13.6 0.5 8 23 A Q > - 0 0 129 -2,-0.1 3,-1.8 1,-0.1 4,-0.5 -0.429 37.5-111.5 -62.0 147.4 2.4 -16.4 1.0 9 24 A R T 3 S+ 0 0 104 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.728 112.8 37.0 -57.6 -29.0 -1.1 -15.1 0.2 10 25 A N T 3 S+ 0 0 70 1,-0.1 -1,-0.3 2,-0.0 -2,-0.0 0.268 90.5 93.1-113.7 17.3 -2.3 -15.3 3.8 11 26 A S S < S+ 0 0 50 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.892 95.6 26.3 -72.6 -36.8 0.8 -14.3 5.7 12 27 A W > + 0 0 26 -4,-0.5 3,-2.0 1,-0.1 -1,-0.2 -0.568 66.0 165.2-129.0 65.0 0.3 -10.5 6.1 13 28 A P T 3 S+ 0 0 31 0, 0.0 97,-1.6 0, 0.0 45,-0.3 0.567 71.9 62.3 -68.9 -9.1 -3.5 -9.9 6.0 14 29 A S T 3 S+ 0 0 8 95,-0.2 20,-2.6 97,-0.1 98,-0.2 0.550 78.4 107.6 -88.0 -9.9 -3.3 -6.4 7.3 15 30 A Q E < -I 33 0C 6 -3,-2.0 43,-0.4 18,-0.2 44,-0.3 -0.526 49.2-175.6 -68.8 135.7 -1.2 -5.2 4.4 16 31 A I E -I 32 0C 0 16,-2.2 16,-0.9 -2,-0.2 2,-0.5 -0.879 24.3-127.2-123.0 163.3 -3.1 -2.9 2.0 17 32 A S E -IJ 31 56C 0 39,-2.2 39,-2.4 -2,-0.3 2,-0.6 -0.944 18.1-152.2-107.8 123.4 -2.3 -1.3 -1.3 18 33 A L E +IJ 30 55C 0 12,-3.0 11,-2.9 -2,-0.5 12,-1.7 -0.887 24.5 179.8 -97.3 122.2 -2.9 2.5 -1.5 19 34 A Q E -IJ 28 54C 9 35,-2.7 35,-2.4 -2,-0.6 2,-0.3 -0.880 18.8-147.1-126.0 155.4 -3.6 3.5 -5.1 20 35 A Y E -IJ 27 53C 57 7,-2.2 7,-2.6 -2,-0.3 2,-0.3 -0.907 32.8 -98.3-122.9 154.2 -4.4 6.7 -6.9 21 36 A R E -I 26 0C 138 31,-2.1 2,-0.4 -2,-0.3 31,-0.3 -0.556 40.5-179.0 -76.6 129.3 -6.6 7.3 -9.9 22 36AA S E > -I 25 0C 46 3,-3.6 3,-3.1 -2,-0.3 2,-0.1 -0.958 56.7 -60.3-136.1 101.7 -4.5 7.5 -13.1 23 36BA G T 3 S- 0 0 74 -2,-0.4 -2,-0.0 1,-0.3 -1,-0.0 -0.353 119.2 -20.5 55.6-122.4 -6.4 8.1 -16.3 24 36CA S T 3 S+ 0 0 125 -2,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.135 135.0 67.5-100.9 17.6 -8.8 5.2 -16.7 25 37 A S E < S-I 22 0C 57 -3,-3.1 -3,-3.6 -5,-0.0 2,-0.4 -0.686 76.2-121.8-128.4 178.3 -6.7 3.2 -14.3 26 38 A W E -I 21 0C 68 -5,-0.3 2,-0.4 -2,-0.2 -5,-0.2 -0.968 22.6-157.2-120.1 141.5 -5.5 2.9 -10.8 27 39 A A E -I 20 0C 25 -7,-2.6 -7,-2.2 -2,-0.4 2,-0.3 -0.983 18.5-124.2-123.7 128.6 -1.8 3.0 -9.8 28 40 A H E +I 19 0C 19 -2,-0.4 -9,-0.3 -9,-0.2 3,-0.1 -0.499 37.9 161.2 -62.7 136.7 -0.2 1.6 -6.6 29 41 A T E - 0 0 26 -11,-2.9 2,-0.3 1,-0.4 157,-0.3 0.643 56.3 -3.8-125.9 -27.8 1.7 4.2 -4.8 30 42 A a E -I 18 0C 5 -12,-1.7 -12,-3.0 157,-0.1 -1,-0.4 -0.972 60.3-114.0-158.7 165.2 2.2 3.1 -1.2 31 43 A G E +I 17 0C 1 157,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.400 29.2 178.4 -93.7-177.5 1.4 0.5 1.4 32 44 A G E -I 16 0C 0 -16,-0.9 -16,-2.2 -2,-0.2 2,-0.4 -0.944 26.1-115.4-168.9 174.5 -0.6 0.7 4.5 33 45 A T E -IK 15 41C 0 8,-2.5 8,-2.9 -2,-0.3 2,-0.5 -0.993 22.7-130.5-126.3 124.8 -1.9 -1.3 7.5 34 46 A L E + K 0 40C 0 -20,-2.6 78,-3.2 -2,-0.4 6,-0.2 -0.666 34.4 166.6 -70.2 119.2 -5.5 -2.0 8.1 35 47 A I E + 0 0 2 4,-2.7 2,-0.3 -2,-0.5 5,-0.2 0.611 66.5 13.2-115.7 -18.0 -6.0 -1.1 11.8 36 48 A R E > S- K 0 39C 90 3,-1.8 3,-1.5 74,-0.1 -1,-0.4 -0.913 89.7 -99.2-140.0 167.4 -9.9 -1.0 12.0 37 49 A Q T 3 S+ 0 0 87 -2,-0.3 66,-2.7 1,-0.3 64,-0.1 0.779 127.8 28.6 -61.7 -18.3 -12.4 -2.3 9.5 38 50 A N T 3 S+ 0 0 51 64,-0.2 61,-2.5 1,-0.1 2,-0.4 0.142 112.6 75.5-125.3 21.0 -12.7 1.4 8.3 39 51 A W E < -KL 36 98C 5 -3,-1.5 -4,-2.7 59,-0.2 -3,-1.8 -0.995 51.2-170.8-138.6 135.7 -9.3 2.8 9.1 40 52 A V E -KL 34 97C 0 57,-2.3 57,-2.9 -2,-0.4 2,-0.5 -0.955 14.7-144.6-119.1 138.0 -5.8 2.4 7.5 41 53 A M E +KL 33 96C 0 -8,-2.9 -8,-2.5 -2,-0.4 2,-0.2 -0.885 36.3 147.7 -97.0 127.8 -2.5 3.6 8.9 42 54 A T E - L 0 95C 0 53,-2.7 53,-2.2 -2,-0.5 2,-0.4 -0.743 50.5 -71.7-142.4-174.0 -0.0 4.8 6.3 43 55 A A > - 0 0 0 -12,-0.4 3,-1.0 51,-0.3 4,-0.4 -0.744 32.9-133.4 -86.4 138.6 2.8 7.4 5.9 44 56 A A G > S+ 0 0 0 -2,-0.4 3,-1.8 1,-0.2 -1,-0.1 0.882 105.5 60.9 -54.2 -40.9 1.8 11.1 5.7 45 57 A H G > S+ 0 0 55 1,-0.3 3,-1.1 2,-0.2 4,-0.3 0.759 92.8 66.0 -65.4 -23.8 4.1 11.6 2.7 46 58 A a G < S+ 0 0 3 -3,-1.0 -1,-0.3 1,-0.2 3,-0.2 0.730 106.8 41.1 -64.3 -23.2 2.1 9.1 0.7 47 59 A V G < S+ 0 0 15 -3,-1.8 -1,-0.2 -4,-0.4 -2,-0.2 0.144 80.0 106.6-116.2 22.3 -0.9 11.4 0.8 48 60 A D < + 0 0 60 -3,-1.1 2,-0.2 -4,-0.1 -1,-0.1 0.880 66.6 80.3 -61.1 -41.3 0.9 14.7 0.1 49 61 A R S S- 0 0 117 -4,-0.3 2,-1.6 -3,-0.2 0, 0.0 -0.508 89.3-122.1 -78.4 148.5 -0.5 14.8 -3.4 50 62 A E + 0 0 196 -2,-0.2 2,-0.1 2,-0.0 -1,-0.1 -0.322 65.1 137.3 -83.8 53.8 -4.0 16.0 -4.0 51 63 A L - 0 0 59 -2,-1.6 2,-0.6 -4,-0.1 -31,-0.0 -0.463 64.0-102.3 -99.2 163.6 -5.1 12.7 -5.7 52 64 A T - 0 0 87 -31,-0.3 -31,-2.1 -2,-0.1 2,-0.3 -0.865 48.1-164.1 -85.1 117.9 -8.1 10.4 -5.6 53 65 A F E -J 20 0C 13 -2,-0.6 21,-1.5 -33,-0.2 2,-0.3 -0.818 15.9-179.2-109.8 149.3 -7.0 7.5 -3.4 54 65AA R E -JM 19 73C 47 -35,-2.4 -35,-2.7 -2,-0.3 2,-0.4 -0.937 18.5-136.7-134.6 157.7 -8.4 4.1 -2.9 55 66 A V E -JM 18 72C 0 17,-3.0 17,-2.6 -2,-0.3 2,-0.5 -0.946 9.0-157.8-111.5 139.1 -7.4 1.2 -0.7 56 67 A V E -JM 17 71C 0 -39,-2.4 -39,-2.2 -2,-0.4 3,-0.3 -0.980 10.5-173.9-116.0 121.3 -7.3 -2.4 -1.8 57 68 A V E S+ M 0 70C 2 13,-2.4 13,-2.3 -2,-0.5 52,-0.1 -0.748 70.7 33.6-102.8 156.6 -7.5 -5.1 1.0 58 69 A G S S+ 0 0 5 50,-0.6 2,-0.3 -43,-0.4 10,-0.3 0.779 86.2 151.3 69.7 22.2 -7.0 -8.8 0.2 59 70 A E + 0 0 18 -44,-0.3 -1,-0.2 -3,-0.3 3,-0.1 -0.698 15.5 150.3 -91.3 138.8 -4.5 -7.9 -2.5 60 71 A H S S+ 0 0 6 -2,-0.3 85,-1.8 1,-0.3 2,-0.5 0.604 70.6 33.7-126.4 -54.3 -1.7 -10.2 -3.6 61 72 A N B > -O 144 0D 10 3,-0.3 3,-1.2 83,-0.2 -1,-0.3 -0.956 62.1-159.1-111.4 116.2 -0.9 -9.6 -7.3 62 73 A L T 3 S+ 0 0 36 81,-2.7 -1,-0.1 -2,-0.5 82,-0.1 0.718 93.8 44.3 -63.4 -22.8 -1.4 -6.0 -8.4 63 74 A N T 3 S+ 0 0 105 80,-0.2 2,-0.3 2,-0.0 -1,-0.3 0.222 111.6 50.8-107.0 4.0 -1.7 -7.2 -12.0 64 75 A Q S < S- 0 0 132 -3,-1.2 2,-0.5 79,-0.2 -3,-0.3 -0.982 85.8 -98.3-147.1 149.1 -4.0 -10.2 -11.7 65 76 A N - 0 0 140 -2,-0.3 -3,-0.1 1,-0.2 -2,-0.0 -0.592 31.5-179.3 -70.8 119.6 -7.3 -11.2 -10.2 66 77 A D - 0 0 28 -2,-0.5 -1,-0.2 -5,-0.2 -4,-0.0 0.605 36.5-129.2 -90.9 -16.9 -6.7 -12.9 -6.9 67 78 A G S S+ 0 0 62 1,-0.0 -8,-0.1 2,-0.0 -2,-0.1 0.541 94.3 74.5 76.7 8.4 -10.4 -13.5 -6.1 68 79 A T + 0 0 26 -10,-0.3 2,-0.1 40,-0.0 -9,-0.1 0.398 63.4 120.1-129.6 -3.7 -9.9 -12.0 -2.6 69 80 A E - 0 0 27 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.398 38.6-166.6 -74.3 148.2 -9.7 -8.2 -3.2 70 81 A Q E -M 57 0C 47 -13,-2.3 -13,-2.4 -2,-0.1 2,-0.5 -0.999 11.1-154.7-127.3 130.8 -12.0 -5.6 -1.7 71 82 A Y E +M 56 0C 115 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.912 18.8 172.7-108.3 124.1 -11.7 -2.1 -3.2 72 83 A V E -M 55 0C 6 -17,-2.6 -17,-3.0 -2,-0.5 -2,-0.0 -0.994 27.4-121.1-140.5 137.9 -12.8 0.9 -1.1 73 84 A G E -M 54 0C 30 -2,-0.4 27,-2.7 -19,-0.2 2,-0.6 -0.292 26.7-115.8 -72.6 155.9 -12.6 4.6 -1.4 74 85 A V E +N 99 0C 31 -21,-1.5 25,-0.2 25,-0.2 -21,-0.2 -0.863 31.5 179.1 -91.3 119.2 -10.8 6.9 1.0 75 86 A Q E + 0 0 109 23,-2.5 2,-0.3 -2,-0.6 24,-0.2 0.790 64.7 12.6 -93.8 -34.7 -13.3 9.2 2.7 76 87 A K E -N 98 0C 79 22,-1.6 22,-2.7 2,-0.0 2,-0.5 -0.990 59.2-154.3-150.2 140.8 -11.1 11.2 5.0 77 88 A I E -N 97 0C 67 -2,-0.3 2,-0.6 20,-0.2 20,-0.2 -0.986 8.2-173.4-118.3 120.0 -7.4 11.7 5.4 78 89 A V E -N 96 0C 28 18,-3.2 18,-2.8 -2,-0.5 2,-0.3 -0.942 8.9-169.4-116.3 103.6 -6.0 12.7 8.8 79 90 A V E -N 95 0C 47 -2,-0.6 16,-0.2 16,-0.3 14,-0.1 -0.675 40.1 -90.6 -85.7 146.0 -2.3 13.5 8.6 80 91 A H > - 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