==== 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 18-JUN-99 1QR3 . COMPND 2 MOLECULE: ELASTASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR I.NAKANISHI,T.KINOSHITA,A.SATO,T.TADA . 246 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10900.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 164 66.7 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 32.9 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 2.4 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 . 24 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 4.5 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 . 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 E V > 0 0 1 0, 0.0 3,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 121.7 -11.4 33.5 36.1 2 17 E V B 3 +A 182 0A 8 180,-2.6 180,-1.7 1,-0.2 134,-0.1 -0.734 360.0 13.7 -88.3 144.9 -14.9 34.4 35.0 3 18 E G T 3 S+ 0 0 41 132,-0.6 146,-0.2 -2,-0.4 -1,-0.2 0.778 100.2 136.0 75.3 20.2 -16.3 37.9 35.8 4 19 E G < - 0 0 24 -3,-0.6 2,-0.3 131,-0.1 144,-0.2 -0.203 46.2-136.9 -98.0-175.7 -12.8 39.1 36.7 5 20 E T E -B 147 0B 91 142,-2.3 142,-2.3 -3,-0.1 2,-0.2 -0.976 37.3 -85.7-137.6 156.7 -10.7 42.2 36.0 6 21 E E E -B 146 0B 114 -2,-0.3 140,-0.3 140,-0.2 2,-0.2 -0.383 44.7-133.2 -63.5 132.0 -7.1 42.7 35.1 7 22 E A - 0 0 2 138,-2.9 138,-0.1 -2,-0.2 -1,-0.1 -0.522 24.2-103.0 -73.3 150.4 -4.9 42.7 38.1 8 23 E Q > - 0 0 140 -2,-0.2 3,-1.3 1,-0.1 4,-0.4 -0.336 36.7-106.6 -64.3 156.6 -2.2 45.3 38.5 9 24 E R T 3 S+ 0 0 122 1,-0.2 -1,-0.1 2,-0.1 3,-0.1 0.782 113.1 30.5 -51.5 -35.1 1.4 44.2 37.7 10 25 E N T 3 S+ 0 0 85 1,-0.1 -1,-0.2 99,-0.0 -2,-0.0 0.147 90.1 93.0-116.6 16.6 2.5 44.1 41.3 11 26 E S S < S+ 0 0 50 -3,-1.3 -2,-0.1 1,-0.2 -1,-0.1 0.836 93.5 31.1 -90.1 -22.5 -0.5 43.3 43.4 12 27 E W > + 0 0 29 -4,-0.4 3,-1.9 1,-0.1 -1,-0.2 -0.540 66.2 165.1-126.0 67.0 -0.3 39.5 43.8 13 28 E P T 3 + 0 0 35 0, 0.0 97,-1.3 0, 0.0 45,-0.3 0.551 69.3 63.0 -71.2 -7.7 3.5 38.8 43.7 14 29 E S T 3 S+ 0 0 8 95,-0.2 20,-2.8 97,-0.1 98,-0.2 0.609 77.1 110.0 -90.2 -11.3 3.2 35.2 45.0 15 30 E Q E < -I 33 0C 7 -3,-1.9 43,-0.4 18,-0.2 44,-0.4 -0.339 49.0-172.9 -55.7 133.4 1.1 34.0 42.1 16 31 E I E -I 32 0C 0 16,-2.1 16,-1.1 41,-0.1 2,-0.6 -0.920 23.1-130.4-125.2 161.3 2.9 31.6 39.8 17 32 E S E -IJ 31 56C 0 39,-2.6 39,-2.6 -2,-0.3 2,-0.6 -0.947 18.0-152.0-105.7 121.8 2.2 30.0 36.4 18 33 E L E -IJ 30 55C 0 12,-3.2 11,-3.0 -2,-0.6 12,-1.7 -0.817 23.1-173.3 -94.4 122.4 2.8 26.3 36.3 19 34 E Q E -IJ 28 54C 10 35,-3.1 35,-2.5 -2,-0.6 2,-0.4 -0.858 14.7-149.6-119.6 146.5 3.7 25.2 32.8 20 35 E Y E -IJ 27 53C 72 7,-2.8 7,-2.7 -2,-0.3 33,-0.2 -0.905 30.6-100.7-117.4 153.3 4.3 22.0 31.0 21 36 E R E +I 26 0C 126 31,-2.3 2,-0.4 -2,-0.4 5,-0.2 -0.399 44.9 179.8 -60.9 125.6 6.5 21.0 28.1 22 36AE S E > -I 25 0C 44 3,-3.4 3,-2.7 -2,-0.2 2,-0.1 -0.878 50.8 -59.3-144.0 103.0 4.3 20.9 25.0 23 36BE G T 3 S- 0 0 53 -2,-0.4 -1,-0.1 1,-0.3 0, 0.0 -0.338 121.2 -18.1 51.5-122.9 5.6 20.0 21.5 24 36CE S T 3 S+ 0 0 132 -3,-0.1 -1,-0.3 -2,-0.1 2,-0.2 0.517 134.5 38.3 -90.6 7.2 8.2 22.6 20.9 25 37 E S E < S-I 22 0C 72 -3,-2.7 -3,-3.4 -5,-0.0 2,-0.5 -0.607 81.9 -90.5-135.0-166.3 7.1 25.1 23.6 26 38 E W E -I 21 0C 90 -5,-0.2 2,-0.4 -2,-0.2 -5,-0.2 -0.928 31.2-163.3-116.8 139.2 5.6 25.6 27.0 27 39 E A E -I 20 0C 31 -7,-2.7 -7,-2.8 -2,-0.5 2,-0.2 -0.928 22.6-116.1-121.5 141.6 2.0 25.8 27.9 28 40 E H E +I 19 0C 17 -2,-0.4 -9,-0.2 -9,-0.2 3,-0.1 -0.470 39.9 158.9 -66.7 135.0 0.2 27.2 31.0 29 41 E T E - 0 0 9 -11,-3.0 2,-0.3 1,-0.4 159,-0.2 0.679 57.1 -7.1-123.5 -32.8 -1.7 24.5 32.9 30 42 E a E -I 18 0C 0 -12,-1.7 -12,-3.2 157,-0.1 -1,-0.4 -0.979 59.7-116.1-152.0 162.5 -2.3 25.6 36.4 31 43 E G E +I 17 0C 1 157,-2.2 12,-0.5 -2,-0.3 2,-0.3 -0.438 28.4 176.3 -92.0-178.3 -1.5 28.2 39.0 32 44 E G E -I 16 0C 0 -16,-1.1 -16,-2.1 10,-0.1 2,-0.5 -0.977 26.9-111.3-161.2-178.8 0.3 28.0 42.3 33 45 E T E -IK 15 41C 1 8,-2.8 8,-2.9 -2,-0.3 2,-0.6 -0.968 22.2-131.1-123.8 128.9 1.6 30.1 45.2 34 46 E L E + K 0 40C 0 -20,-2.8 78,-3.3 -2,-0.5 6,-0.2 -0.649 35.6 163.5 -71.9 120.8 5.2 30.7 45.9 35 47 E I E + 0 0 3 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.610 64.9 18.4-116.3 -16.6 5.7 30.0 49.6 36 48 E R E > S- K 0 39C 103 3,-1.9 3,-2.0 74,-0.1 -1,-0.4 -0.969 88.1-101.9-144.6 158.9 9.4 29.6 50.0 37 49 E Q T 3 S+ 0 0 76 -2,-0.3 66,-2.8 1,-0.3 64,-0.1 0.781 127.0 24.2 -55.4 -24.2 12.2 30.8 47.7 38 50 E N T 3 S+ 0 0 54 64,-0.2 61,-2.3 62,-0.1 2,-0.4 0.061 113.7 82.7-128.2 22.0 12.5 27.3 46.4 39 51 E W E < -KL 36 98C 6 -3,-2.0 -4,-2.4 59,-0.2 -3,-1.9 -0.997 50.3-170.6-133.6 137.6 9.0 26.0 47.2 40 52 E V E -KL 34 97C 0 57,-2.3 57,-3.1 -2,-0.4 2,-0.5 -0.970 12.0-148.4-122.9 133.6 5.6 26.2 45.4 41 53 E M E +KL 33 96C 0 -8,-2.9 -8,-2.8 -2,-0.4 2,-0.2 -0.873 34.8 142.8-101.5 129.4 2.2 25.2 46.6 42 54 E T E - L 0 95C 0 53,-2.8 53,-2.4 -2,-0.5 2,-0.4 -0.798 51.5 -67.0-147.1-173.5 -0.3 24.0 44.1 43 55 E A >> - 0 0 0 -12,-0.5 3,-1.7 -2,-0.2 4,-0.6 -0.695 32.8-134.4 -87.8 140.8 -3.1 21.5 43.5 44 56 E A G >4 S+ 0 0 0 -2,-0.4 3,-1.4 1,-0.3 -1,-0.1 0.907 106.4 60.0 -55.0 -37.5 -2.3 17.7 43.5 45 57 E H G >4 S+ 0 0 3 1,-0.2 3,-0.8 2,-0.2 -1,-0.3 0.723 96.5 63.8 -63.7 -18.7 -4.5 17.2 40.4 46 58 E a G <4 S+ 0 0 4 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.705 108.6 38.2 -71.3 -24.3 -2.1 19.6 38.6 47 59 E V G << S+ 0 0 9 -3,-1.4 2,-1.9 -4,-0.6 -1,-0.2 -0.043 81.2 119.6-112.4 21.6 0.8 17.3 39.0 48 60 E D < + 0 0 41 -3,-0.8 2,-0.3 2,-0.1 -3,-0.1 -0.248 67.6 67.5 -84.7 45.4 -1.2 14.1 38.4 49 61 E R S S- 0 0 150 -2,-1.9 -3,-0.0 2,-0.1 0, 0.0 -0.970 87.5-107.5-168.3 156.3 0.9 13.3 35.6 50 62 E E S S+ 0 0 182 -2,-0.3 2,-0.1 2,-0.1 -2,-0.1 -0.035 70.9 125.2-106.1 34.3 3.9 12.4 33.9 51 63 E L - 0 0 66 1,-0.0 2,-0.6 -29,-0.0 -2,-0.1 -0.412 64.5-112.8 -82.8 158.2 4.7 15.8 32.4 52 64 E T - 0 0 85 -31,-0.2 -31,-2.3 -2,-0.1 2,-0.3 -0.856 41.2-161.9 -91.9 125.9 7.7 18.0 32.6 53 65 E F E -J 20 0C 14 -2,-0.6 21,-1.0 -33,-0.2 2,-0.3 -0.800 17.2-175.7-107.0 147.6 6.9 21.1 34.5 54 65AE R E -JM 19 73C 54 -35,-2.5 -35,-3.1 -2,-0.3 2,-0.4 -0.965 18.5-136.2-128.8 161.4 8.4 24.5 34.9 55 66 E V E -JM 18 72C 1 17,-2.8 17,-2.8 -2,-0.3 2,-0.5 -0.934 10.1-157.1-113.2 136.8 7.4 27.4 37.1 56 67 E V E -JM 17 71C 0 -39,-2.6 -39,-2.6 -2,-0.4 3,-0.3 -0.947 11.2-177.9-118.0 129.2 7.2 31.0 36.2 57 68 E V E + M 0 70C 0 13,-2.1 13,-2.6 -2,-0.5 52,-0.1 -0.740 66.0 34.0-114.1 154.8 7.4 33.8 38.7 58 69 E G S S+ 0 0 5 50,-0.5 2,-0.4 -43,-0.4 10,-0.3 0.836 86.4 151.9 65.2 28.4 7.1 37.5 38.1 59 70 E E + 0 0 18 -44,-0.4 -1,-0.2 -3,-0.3 3,-0.1 -0.806 19.7 150.0-101.6 134.6 4.6 36.8 35.3 60 71 E H S S+ 0 0 9 -2,-0.4 85,-1.7 1,-0.3 2,-0.5 0.668 71.7 35.1-119.9 -51.0 1.8 39.1 34.2 61 72 E N B > -O 144 0D 24 3,-0.3 3,-0.6 83,-0.2 -1,-0.3 -0.945 66.0-154.4-109.9 120.0 1.1 38.5 30.5 62 73 E L T 3 S+ 0 0 33 81,-2.6 -1,-0.1 -2,-0.5 82,-0.1 0.837 91.0 37.4 -62.2 -30.4 1.6 34.8 29.3 63 74 E N T 3 S+ 0 0 119 80,-0.2 2,-0.3 2,-0.1 -1,-0.2 0.366 110.5 55.2-106.5 -2.7 2.4 35.7 25.7 64 75 E Q S < S- 0 0 139 -3,-0.6 2,-0.6 79,-0.2 -3,-0.3 -0.939 87.5 -98.3-132.0 151.1 4.4 38.8 25.8 65 76 E N - 0 0 124 -2,-0.3 2,-0.2 -5,-0.1 -3,-0.1 -0.555 34.5-171.4 -76.5 122.8 7.6 39.7 27.6 66 77 E N - 0 0 6 -2,-0.6 3,-0.3 -5,-0.2 -7,-0.0 -0.457 37.6-111.0 -86.1 177.1 7.2 41.6 30.8 67 78 E G S S+ 0 0 77 1,-0.2 -8,-0.1 -2,-0.2 -2,-0.1 0.532 102.5 54.7 -79.5 8.9 10.3 43.0 32.3 68 79 E T + 0 0 25 -10,-0.3 -1,-0.2 2,-0.0 2,-0.1 0.319 63.7 127.6-135.0 -1.4 10.1 40.6 35.2 69 80 E E - 0 0 29 -3,-0.3 2,-0.4 -13,-0.0 -11,-0.2 -0.391 29.3-165.8 -79.5 148.2 9.9 36.9 34.8 70 81 E Q E -M 57 0C 56 -13,-2.6 -13,-2.1 -2,-0.1 2,-0.5 -0.998 9.1-154.8-125.2 141.0 11.9 34.2 36.1 71 82 E Y E +M 56 0C 113 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.912 18.1 177.6-115.4 124.9 11.8 30.6 34.8 72 83 E V E -M 55 0C 2 -17,-2.8 -17,-2.8 -2,-0.5 -2,-0.0 -0.978 24.6-121.7-135.9 138.6 12.7 27.8 37.0 73 84 E G E -M 54 0C 27 -2,-0.4 27,-2.5 -19,-0.2 2,-0.7 -0.242 24.0-123.3 -67.9 157.7 12.8 23.9 36.8 74 85 E V E +N 99 0C 33 -21,-1.0 25,-0.2 25,-0.2 -21,-0.2 -0.911 30.0 172.9-100.1 115.7 10.9 21.6 39.1 75 86 E Q E + 0 0 103 23,-2.4 2,-0.4 -2,-0.7 24,-0.2 0.828 63.5 21.4 -96.4 -24.3 13.1 19.2 40.8 76 87 E K E -N 98 0C 83 22,-1.6 22,-3.0 2,-0.0 2,-0.5 -0.985 57.7-160.0-142.0 136.5 10.8 17.4 43.3 77 88 E I E -N 97 0C 69 -2,-0.4 2,-0.7 20,-0.2 20,-0.2 -0.937 7.3-173.8-114.6 119.7 7.0 16.9 43.5 78 89 E V E -N 96 0C 28 18,-3.3 18,-2.7 -2,-0.5 2,-0.2 -0.862 6.2-171.3-114.9 99.0 5.4 16.0 46.7 79 90 E V E -N 95 0C 59 -2,-0.7 16,-0.2 16,-0.2 14,-0.1 -0.515 41.0 -87.6 -77.5 153.8 1.7 15.2 46.5 80 91 E H > - 0 0 18 14,-1.9 3,-2.3 12,-0.4 -1,-0.1 -0.411 35.7-131.1 -58.8 131.0 -0.4 14.7 49.6 81 92 E P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.845 106.2 49.2 -56.6 -31.4 -0.2 11.0 50.7 82 93 E Y T 3 S+ 0 0 162 2,-0.0 2,-0.2 10,-0.0 -2,-0.1 0.455 81.1 126.1 -84.7 0.7 -4.0 10.7 51.0 83 94 E W < - 0 0 29 -3,-2.3 2,-0.5 9,-0.2 9,-0.1 -0.377 38.1-171.7 -60.4 130.0 -4.7 12.3 47.6 84 95 E N > - 0 0 73 7,-0.5 3,-2.6 3,-0.3 6,-0.2 -0.870 15.1-161.1-123.4 106.3 -6.9 10.1 45.4 85 96 E T T 3 S+ 0 0 61 -2,-0.5 3,-0.4 1,-0.3 -1,-0.1 0.795 92.5 59.0 -57.5 -23.4 -7.4 11.2 41.8 86 97 E D T 3 S+ 0 0 147 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.555 112.1 43.6 -79.1 -4.5 -10.6 9.1 41.5 87 98 E D X + 0 0 73 -3,-2.6 3,-1.4 1,-0.1 -3,-0.3 -0.484 57.6 162.2-140.6 80.6 -12.1 11.0 44.3 88 99 E V G > S+ 0 0 36 -3,-0.4 3,-1.5 1,-0.2 5,-0.2 0.854 78.5 63.3 -55.2 -39.1 -11.5 14.8 44.2 89 99AE A G 3 S+ 0 0 23 1,-0.3 -1,-0.2 -3,-0.1 3,-0.1 0.630 86.4 73.1 -70.9 -9.7 -14.3 15.3 46.7 90 99BE A G < S- 0 0 34 -3,-1.4 -1,-0.3 1,-0.2 2,-0.2 0.699 100.0-131.7 -70.2 -20.8 -12.4 13.4 49.4 91 100 E G S < S+ 0 0 4 -3,-1.5 -7,-0.5 -4,-0.3 -1,-0.2 -0.683 70.8 113.9 108.3-163.4 -10.0 16.3 49.8 92 101 E Y + 0 0 74 -2,-0.2 2,-2.1 1,-0.2 -12,-0.4 0.639 35.3 154.3 67.8 16.2 -6.3 16.4 50.0 93 102 E D + 0 0 0 -5,-0.2 2,-0.3 -49,-0.1 131,-0.2 -0.510 35.0 107.5 -78.9 76.0 -5.9 18.3 46.8 94 103 E I + 0 0 0 -2,-2.1 -14,-1.9 -51,-0.2 2,-0.3 -0.992 39.7 177.8-155.2 142.5 -2.6 19.9 47.6 95 104 E A E -LN 42 79C 0 -53,-2.4 -53,-2.8 -2,-0.3 2,-0.4 -0.996 17.9-140.8-148.7 146.6 0.9 19.4 46.4 96 105 E L E -LN 41 78C 0 -18,-2.7 -18,-3.3 -2,-0.3 2,-0.6 -0.936 12.6-157.1-113.3 135.0 4.4 20.9 47.0 97 106 E L E -LN 40 77C 0 -57,-3.1 -57,-2.3 -2,-0.4 2,-0.6 -0.926 7.2-148.6-109.6 119.6 7.0 21.5 44.4 98 107 E R E -LN 39 76C 55 -22,-3.0 -23,-2.4 -2,-0.6 -22,-1.6 -0.752 23.4-137.0 -78.0 122.3 10.6 21.8 45.1 99 108 E L E - 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