==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-JAN-11 3Q77 . COMPND 2 MOLECULE: NEUTROPHIL ELASTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.HANSEN,K.NIEFIND . 218 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9816.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 140 64.2 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 . 76 34.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.8 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 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 4 1 5 4 1 2 0 0 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 I 0 0 1 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 120.9 39.3 -7.0 -9.8 2 17 A V B +A 167 0A 19 165,-3.3 165,-1.6 1,-0.2 129,-0.1 -0.839 360.0 3.9 -96.1 126.3 37.1 -9.4 -12.0 3 18 A G S S+ 0 0 34 127,-0.6 -1,-0.2 -2,-0.5 165,-0.1 0.672 102.9 118.5 80.6 16.7 35.2 -7.9 -14.9 4 19 A G - 0 0 27 -3,-0.4 2,-0.3 163,-0.1 139,-0.2 0.098 56.1-119.3 -93.7-153.2 36.7 -4.4 -14.5 5 20 A R E -B 142 0B 110 137,-2.3 137,-2.9 -3,-0.1 2,-0.2 -0.961 32.5 -82.0-148.0 161.1 38.9 -2.3 -16.8 6 21 A R E -B 141 0B 188 -2,-0.3 135,-0.3 135,-0.2 2,-0.2 -0.457 45.7-126.4 -64.3 134.7 42.3 -0.6 -16.7 7 22 A A - 0 0 4 133,-3.0 3,-0.1 -2,-0.2 133,-0.1 -0.527 30.2 -98.5 -74.0 149.9 42.5 2.7 -14.9 8 23 A R > - 0 0 173 -2,-0.2 3,-2.2 1,-0.1 4,-0.3 -0.479 62.5 -81.7 -58.8 138.3 43.8 5.7 -16.7 9 24 A P T 3 S- 0 0 73 0, 0.0 -1,-0.1 0, 0.0 49,-0.1 -0.223 111.2 -5.5 -52.2 126.1 47.4 6.0 -15.5 10 25 A H T 3 S+ 0 0 42 47,-0.2 48,-0.1 2,-0.1 -2,-0.1 0.731 85.8 139.1 60.9 28.4 47.5 7.7 -12.1 11 26 A A S < S+ 0 0 16 -3,-2.2 -1,-0.1 1,-0.3 92,-0.0 0.784 77.5 38.8 -63.6 -31.2 43.8 8.5 -12.1 12 27 A W S > S+ 0 0 61 -4,-0.3 3,-2.6 1,-0.1 -1,-0.3 -0.703 70.1 174.5-125.6 74.2 43.7 7.5 -8.4 13 28 A P T 3 S+ 0 0 19 0, 0.0 92,-1.3 0, 0.0 43,-0.4 0.561 76.7 63.9 -69.0 -9.4 46.9 9.0 -6.9 14 29 A F T 3 S+ 0 0 24 90,-0.2 16,-2.6 92,-0.1 2,-0.3 0.479 79.4 113.9 -81.2 -7.5 45.9 8.0 -3.4 15 30 A M E < -I 29 0C 5 -3,-2.6 41,-0.5 14,-0.2 42,-0.4 -0.533 50.4-166.2 -75.6 129.3 46.0 4.3 -4.5 16 31 A V E -I 28 0C 1 12,-2.4 12,-1.4 -2,-0.3 2,-0.5 -0.890 16.5-148.4-120.4 142.2 48.7 2.3 -2.8 17 32 A S E -IJ 27 54C 0 37,-2.4 37,-2.8 -2,-0.3 2,-0.5 -0.951 12.1-153.1-107.2 124.3 50.3 -1.1 -3.5 18 33 A L E -IJ 26 53C 0 8,-3.3 7,-2.6 -2,-0.5 8,-1.4 -0.855 25.7-179.3 -95.5 131.4 51.5 -3.0 -0.4 19 34 A Q E -IJ 24 52C 32 33,-2.5 33,-3.2 -2,-0.5 5,-0.2 -0.919 23.4-164.3-137.0 150.2 54.3 -5.4 -1.4 20 35 A L E > -I 23 0C 51 3,-2.2 3,-3.5 -2,-0.3 31,-0.1 -0.696 58.2 -77.3-117.6 176.9 56.7 -8.0 -0.0 21 36 A R T 3 S+ 0 0 243 1,-0.3 3,-0.1 -2,-0.2 30,-0.0 0.913 136.9 54.5 -35.7 -48.1 59.9 -9.4 -1.6 22 38 A G T 3 S- 0 0 82 1,-0.2 -1,-0.3 -3,-0.0 2,-0.2 0.545 116.6-116.2 -69.2 -9.4 57.5 -11.4 -3.7 23 39 A G E < +I 20 0C 21 -3,-3.5 -3,-2.2 29,-0.0 -1,-0.2 -0.699 65.8 12.3 110.1-162.6 55.6 -8.3 -4.9 24 40 A H E +I 19 0C 22 -5,-0.2 -5,-0.3 -2,-0.2 3,-0.1 -0.253 49.5 153.0 -57.6 130.4 52.0 -7.0 -4.5 25 41 A F E + 0 0 47 -7,-2.6 146,-0.3 1,-0.4 2,-0.3 0.481 65.2 5.8-129.3 -14.2 49.8 -8.7 -1.9 26 42 A a E -I 18 0C 7 -8,-1.4 -8,-3.3 146,-0.1 -1,-0.4 -0.991 62.8-120.1-163.7 158.9 47.3 -5.9 -0.9 27 43 A G E +I 17 0C 0 146,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.460 26.7 178.5 -94.0 174.4 46.0 -2.4 -1.6 28 44 A A E -I 16 0C 0 -12,-1.4 -12,-2.4 -2,-0.1 2,-0.4 -0.939 23.7-119.9-161.9 175.8 46.0 0.6 0.7 29 45 A T E -IK 15 37C 0 8,-2.3 8,-2.6 -2,-0.3 2,-0.6 -0.997 20.3-127.3-130.1 127.8 45.0 4.3 0.6 30 46 A L E + K 0 36C 1 -16,-2.6 77,-2.6 -2,-0.4 6,-0.3 -0.623 33.7 169.6 -71.4 114.8 47.3 7.2 1.3 31 47 A I E - 0 0 8 4,-2.2 5,-0.2 -2,-0.6 -1,-0.2 0.459 67.9 -0.3-111.0 -3.6 45.4 9.2 4.0 32 48 A A E > S- K 0 35C 11 3,-1.2 3,-1.6 73,-0.1 -1,-0.4 -0.895 89.5 -90.1-170.8 161.5 48.2 11.7 4.9 33 49 A P T 3 S+ 0 0 50 0, 0.0 65,-2.3 0, 0.0 63,-0.1 0.830 128.1 30.4 -56.5 -26.9 51.7 12.1 3.6 34 50 A N T 3 S+ 0 0 42 63,-0.2 60,-2.9 183,-0.1 2,-0.3 0.142 114.0 66.1-119.2 20.4 53.0 9.6 6.3 35 51 A F E < -KL 32 93C 12 -3,-1.6 -4,-2.2 58,-0.3 -3,-1.2 -0.998 49.6-178.3-139.3 137.6 50.0 7.3 6.8 36 52 A V E -KL 30 92C 0 56,-2.1 56,-2.9 -2,-0.3 2,-0.4 -0.927 16.9-144.6-121.7 153.9 48.2 4.8 4.6 37 53 A M E +KL 29 91C 0 -8,-2.6 -8,-2.3 -2,-0.3 2,-0.2 -0.940 28.3 151.4-117.6 150.0 45.2 2.8 5.6 38 54 A S E - L 0 90C 0 52,-2.4 52,-2.1 -2,-0.4 2,-0.4 -0.791 49.3 -60.9-154.4-173.8 44.4 -0.8 4.6 39 55 A A >> - 0 0 0 -12,-0.4 3,-1.2 50,-0.2 4,-0.6 -0.713 35.1-136.4 -87.0 137.3 42.6 -3.9 5.8 40 56 A A H >> S+ 0 0 0 -2,-0.4 4,-1.3 1,-0.3 3,-1.3 0.872 104.7 63.4 -57.8 -38.1 43.7 -5.5 9.0 41 57 A H H 34 S+ 0 0 55 1,-0.3 -1,-0.3 2,-0.2 147,-0.0 0.761 93.0 64.3 -61.4 -23.7 43.5 -8.9 7.4 42 58 A a H <4 S+ 0 0 6 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.838 113.2 31.8 -64.3 -33.0 46.3 -7.8 5.0 43 59 A V H X< S+ 0 0 10 -3,-1.3 3,-1.7 -4,-0.6 2,-0.4 0.508 86.9 110.1-110.0 -4.8 48.8 -7.5 7.8 44 60 A A T 3< S+ 0 0 36 -4,-1.3 3,-0.1 1,-0.3 0, 0.0 -0.584 97.1 7.7 -67.3 125.7 47.7 -10.2 10.2 45 61 A N T 3 S+ 0 0 177 -2,-0.4 2,-0.4 1,-0.3 -1,-0.3 0.707 106.9 116.1 72.0 20.0 50.4 -12.9 10.1 46 62 A V S < S- 0 0 40 -3,-1.7 2,-1.1 5,-0.0 -1,-0.3 -0.913 74.8-115.7-114.2 146.7 52.7 -10.8 7.9 47 62AA N > - 0 0 105 -2,-0.4 3,-1.9 1,-0.2 4,-0.4 -0.733 28.7-165.1 -79.0 102.8 56.1 -9.4 8.9 48 62BA V G > S+ 0 0 26 -2,-1.1 3,-0.6 1,-0.3 24,-0.5 0.705 83.0 64.7 -66.9 -21.5 55.3 -5.7 8.8 49 63 A R G 3 S+ 0 0 215 1,-0.2 -1,-0.3 22,-0.1 -2,-0.1 0.648 102.0 52.3 -74.9 -14.1 59.0 -4.8 8.8 50 64 A A G < S+ 0 0 34 -3,-1.9 2,-0.3 21,-0.1 -1,-0.2 0.550 85.1 111.9 -94.2 -11.6 59.2 -6.5 5.4 51 65 A V < - 0 0 1 -3,-0.6 21,-0.6 -4,-0.4 2,-0.5 -0.480 53.2-155.3 -73.5 126.4 56.3 -4.6 3.9 52 65AA R E -JM 19 71C 104 -33,-3.2 -33,-2.5 -2,-0.3 2,-0.7 -0.892 6.8-149.2 -98.1 127.0 57.1 -2.1 1.1 53 66 A V E -JM 18 70C 0 17,-3.4 17,-2.8 -2,-0.5 2,-0.7 -0.860 15.5-162.8-101.0 109.9 54.6 0.7 0.7 54 67 A V E -JM 17 69C 4 -37,-2.8 -37,-2.4 -2,-0.7 3,-0.3 -0.850 9.6-179.0-106.5 112.8 54.5 1.7 -2.9 55 68 A L E + M 0 68C 2 13,-3.3 13,-2.0 -2,-0.7 -39,-0.1 -0.694 62.0 29.5-103.0 159.9 52.9 5.0 -3.9 56 69 A G S S+ 0 0 3 -41,-0.5 -1,-0.2 -43,-0.4 2,-0.1 0.611 84.2 144.2 72.3 15.4 52.5 6.5 -7.3 57 70 A A + 0 0 8 -42,-0.4 -47,-0.2 -3,-0.3 -1,-0.2 -0.445 19.7 154.8 -89.1 157.6 52.3 3.1 -9.1 58 71 A H S S+ 0 0 19 1,-0.1 82,-1.9 4,-0.1 2,-0.7 0.389 73.6 36.4-137.1 -57.4 50.2 2.1 -12.2 59 72 A N B > -O 139 0D 18 80,-0.2 3,-1.5 1,-0.1 80,-0.2 -0.884 61.3-169.1-108.1 104.0 51.8 -0.8 -14.0 60 73 A L T 3 S+ 0 0 32 78,-2.7 -1,-0.1 -2,-0.7 79,-0.1 0.707 83.7 63.8 -69.5 -17.5 53.4 -3.1 -11.4 61 74 A S T 3 S+ 0 0 78 77,-0.1 2,-0.3 -3,-0.1 -1,-0.3 0.660 99.9 60.7 -79.8 -17.7 55.2 -5.1 -14.2 62 75 A R S < S- 0 0 166 -3,-1.5 2,-0.5 76,-0.1 -4,-0.1 -0.750 89.7-110.0-106.4 156.0 57.3 -2.0 -15.2 63 76 A R - 0 0 250 -2,-0.3 -2,-0.1 3,-0.0 3,-0.1 -0.752 40.0-163.3 -78.3 128.5 59.8 0.1 -13.3 64 77 A E > - 0 0 33 -2,-0.5 3,-1.6 1,-0.1 -4,-0.0 -0.970 24.2-159.7-125.4 117.9 58.1 3.4 -12.8 65 78 A P T 3 S+ 0 0 132 0, 0.0 -1,-0.1 0, 0.0 -8,-0.1 0.710 91.9 72.0 -61.8 -23.3 60.0 6.7 -11.8 66 79 A T T 3 S+ 0 0 44 -10,-0.1 2,-0.2 -3,-0.1 37,-0.1 0.585 81.4 103.7 -68.8 -9.7 56.7 8.0 -10.6 67 80 A R < - 0 0 55 -3,-1.6 2,-0.4 -13,-0.0 -11,-0.2 -0.474 51.5-166.6 -81.4 145.0 56.8 5.6 -7.6 68 81 A Q E -M 55 0C 31 -13,-2.0 -13,-3.3 -2,-0.2 2,-0.5 -0.999 12.1-156.8-126.0 128.7 57.7 6.4 -4.1 69 82 A V E +M 54 0C 83 -2,-0.4 2,-0.3 -15,-0.2 -15,-0.2 -0.901 14.5 174.0-114.5 129.3 58.5 3.5 -1.7 70 83 A F E -M 53 0C 28 -17,-2.8 -17,-3.4 -2,-0.5 2,-0.2 -0.812 22.5-132.6-125.0 165.4 58.3 3.6 2.0 71 84 A A E -M 52 0C 18 -2,-0.3 24,-1.6 -19,-0.2 2,-0.5 -0.696 35.1 -98.6-108.6 168.1 58.6 1.2 4.9 72 85 A V E +N 94 0C 18 -21,-0.6 22,-0.2 -24,-0.5 3,-0.1 -0.784 35.1 176.9 -95.4 126.7 56.2 0.8 7.8 73 86 A Q E - 0 0 124 20,-3.9 2,-0.3 -2,-0.5 21,-0.2 0.873 66.4 -0.8 -93.2 -43.2 57.2 2.6 11.0 74 87 A R E -N 93 0C 152 19,-1.2 19,-2.6 -26,-0.0 2,-0.4 -0.983 60.7-139.1-149.6 150.4 54.2 1.8 13.2 75 88 A I E -N 92 0C 61 -2,-0.3 2,-0.5 17,-0.2 17,-0.2 -0.958 10.3-166.1-116.6 136.6 50.9 0.0 13.1 76 89 A F E -N 91 0C 37 15,-3.0 15,-2.6 -2,-0.4 2,-0.2 -0.978 11.9-176.2-117.3 126.1 47.6 1.2 14.5 77 90 A E E -N 90 0C 83 -2,-0.5 13,-0.2 13,-0.2 11,-0.1 -0.734 18.9-155.4-117.8 170.1 44.7 -1.2 14.9 78 91 A N - 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