==== 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 16-JUN-99 1QRX . COMPND 2 MOLECULE: ALPHA-LYTIC PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LYSOBACTER ENZYMOGENES; . AUTHOR A.I.DERMAN,T.MAU,D.A.AGARD . 198 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7866.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 40.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 2.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 2.0 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 . 15 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 4.0 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 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 0 0 RESIDUES PER ALPHA HELIX . 2 0 1 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 . 1 3 2 3 3 3 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 1 0 0 0 0 2 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 1 A A 0 0 53 0, 0.0 73,-2.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 157.1 22.5 11.5 6.3 2 2 A N E -a 74 0A 96 71,-0.2 2,-0.8 73,-0.0 73,-0.2 -0.798 360.0-137.7 -89.0 126.3 25.6 13.6 5.9 3 3 A I E +a 75 0A 0 71,-3.4 73,-1.2 -2,-0.5 2,-0.4 -0.757 34.7 160.9 -93.4 109.6 25.9 16.2 8.6 4 4 A V E > - 0 0 13 -2,-0.8 3,-1.5 71,-0.1 15,-0.3 -0.978 43.8-102.9-128.9 137.1 26.9 19.6 7.3 5 5 A G E 3 S+a 79 0A 0 73,-3.0 75,-3.1 -2,-0.4 15,-0.2 -0.304 103.1 26.0 -59.9 140.0 26.5 23.0 9.0 6 6 A G T 3 S+ 0 0 4 13,-3.2 -1,-0.2 1,-0.3 102,-0.1 0.138 87.8 127.8 95.6 -18.6 23.6 25.1 7.6 7 7 A I < - 0 0 46 -3,-1.5 12,-2.4 11,-0.1 -1,-0.3 -0.303 61.6-101.8 -76.5 155.1 21.4 22.3 6.3 8 8 A E E +C 18 0B 84 10,-0.2 2,-0.3 96,-0.1 10,-0.2 -0.408 39.2 170.2 -73.8 144.6 17.8 21.9 7.2 9 9 A Y E -C 17 0B 1 8,-1.9 8,-2.5 -2,-0.1 2,-0.3 -0.968 23.4-132.9-147.6 150.6 16.4 19.4 9.7 10 10 A S E -CD 16 45B 17 35,-2.3 35,-1.9 -2,-0.3 2,-0.5 -0.771 9.0-139.3-105.7 156.7 12.9 19.1 11.2 11 11 A I E >> S-CD 15 44B 10 4,-2.5 3,-2.1 -2,-0.3 4,-0.7 -0.968 80.8 -21.0-119.0 119.4 11.9 18.7 14.9 12 12 A N T 34 S- 0 0 85 31,-2.7 -1,-0.2 -2,-0.5 32,-0.1 0.851 118.2 -65.7 49.0 43.2 9.0 16.3 15.7 13 13 A N T 34 S+ 0 0 115 30,-0.4 -1,-0.3 1,-0.1 3,-0.1 0.678 129.7 73.6 56.0 24.3 7.8 16.5 12.1 14 14 A A T <4 S+ 0 0 75 -3,-2.1 -2,-0.2 1,-0.3 -1,-0.1 0.561 78.1 41.3-126.5 -90.3 7.0 20.2 12.7 15 15 A S E < -C 11 0B 77 -4,-0.7 -4,-2.5 22,-0.1 2,-0.4 -0.252 65.0-139.6 -68.3 156.9 9.4 23.1 13.1 16 16 A L E +C 10 0B 66 -6,-0.2 2,-0.3 -3,-0.1 -6,-0.2 -0.932 26.7 162.3-117.6 140.1 12.5 23.5 10.8 17 17 A a E -C 9 0B 5 -8,-2.5 -8,-1.9 -2,-0.4 2,-0.4 -0.830 33.2-106.0-140.0-176.7 15.9 24.6 11.9 18 18 A S E -C 8 0B 0 125,-3.1 16,-0.3 -2,-0.3 -10,-0.2 -0.918 31.9-107.5-121.0 144.5 19.5 24.5 10.6 19 19 A V - 0 0 0 -12,-2.4 -13,-3.2 -2,-0.4 127,-1.0 -0.441 25.3-164.7 -67.6 136.7 22.4 22.4 11.7 20 20 A G - 0 0 0 12,-2.0 2,-0.3 125,-0.3 126,-0.3 0.905 57.6 -29.9 -84.7 -80.0 25.1 24.2 13.6 21 21 A F E -E 32 0B 1 11,-0.9 11,-2.2 -16,-0.1 -1,-0.3 -1.000 54.7-109.5-147.1 145.8 28.2 22.0 13.7 22 22 A S E +E 31 0B 4 54,-0.5 174,-2.2 -2,-0.3 2,-0.3 -0.513 48.9 167.0 -67.7 134.2 29.2 18.3 13.6 23 23 A V E -EF 30 195B 0 7,-2.5 7,-2.0 172,-0.2 2,-0.3 -0.925 26.7-139.4-143.9 166.7 30.6 17.3 17.0 24 24 A T E -EF 29 194B 49 170,-2.3 170,-2.5 -2,-0.3 2,-0.3 -0.923 5.1-165.1-127.1 154.2 31.5 14.1 19.0 25 25 A R E > S-E 28 0B 126 3,-2.4 3,-2.0 -2,-0.3 2,-0.3 -0.790 72.8 -61.0-136.6 87.7 31.0 13.3 22.7 26 26 A G T 3 S- 0 0 72 -2,-0.3 -1,-0.2 1,-0.3 168,-0.1 -0.544 121.1 -15.9 68.2-130.3 33.2 10.3 23.2 27 27 A A T 3 S+ 0 0 107 -2,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.596 117.8 102.8 -79.6 -11.8 31.8 7.6 20.8 28 28 A T E < -E 25 0B 61 -3,-2.0 -3,-2.4 1,-0.0 2,-0.3 -0.580 62.7-145.8 -80.5 130.5 28.5 9.5 20.4 29 29 A K E +EG 24 69B 63 40,-0.5 40,-2.8 -2,-0.3 2,-0.3 -0.651 33.9 141.4 -89.1 148.8 28.0 11.5 17.2 30 30 A G E -EG 23 68B 0 -7,-2.0 -7,-2.5 -2,-0.3 2,-0.3 -0.958 38.8-126.1-167.8 179.3 26.0 14.7 17.2 31 31 A F E -EG 22 67B 0 36,-1.5 36,-2.8 -2,-0.3 2,-0.3 -0.987 21.6-129.2-141.6 141.3 25.5 18.3 16.1 32 32 A V E +EG 21 66B 0 -11,-2.2 -12,-2.0 -2,-0.3 -11,-0.9 -0.661 38.8 150.6 -86.4 151.5 25.1 21.5 18.0 33 33 A T E - G 0 65B 0 32,-2.4 32,-1.7 -2,-0.3 2,-0.3 -0.843 48.7 -54.9-158.8-171.0 22.1 23.8 17.2 34 34 A A > - 0 0 0 -16,-0.3 3,-1.2 -2,-0.2 30,-0.3 -0.623 36.6-135.3 -84.1 143.5 19.9 26.4 19.0 35 35 A G G > S+ 0 0 0 23,-0.3 3,-1.3 -2,-0.3 24,-0.2 0.827 102.7 63.5 -64.9 -33.6 18.0 25.5 22.1 36 36 A H G 3 S+ 0 0 57 1,-0.2 -1,-0.2 22,-0.2 3,-0.1 0.618 88.3 74.9 -68.6 -8.4 14.8 27.1 20.9 37 37 A a G < S- 0 0 8 -3,-1.2 2,-0.3 1,-0.2 -1,-0.2 0.710 109.2 -11.3 -75.7 -22.7 14.7 24.5 18.1 38 38 A G < - 0 0 9 -3,-1.3 2,-0.2 -4,-0.3 -1,-0.2 -0.985 59.3-114.6-172.0 161.7 13.6 21.6 20.3 39 39 A T > - 0 0 74 -2,-0.3 3,-2.3 1,-0.1 15,-0.3 -0.592 58.4 -70.0 -99.1 162.2 13.0 20.1 23.7 40 40 A V T 3 S+ 0 0 69 1,-0.3 15,-0.2 -2,-0.2 -1,-0.1 -0.290 122.3 15.7 -55.4 134.3 14.9 17.2 25.2 41 41 A N T 3 S+ 0 0 121 13,-3.1 -1,-0.3 1,-0.3 14,-0.1 0.289 88.0 145.5 81.2 -5.2 14.0 13.9 23.4 42 42 A A < - 0 0 3 -3,-2.3 12,-2.4 12,-0.1 2,-0.5 -0.366 52.7-114.1 -61.3 141.4 12.5 15.7 20.4 43 43 A T E - H 0 53B 33 10,-0.2 -31,-2.7 -3,-0.1 -30,-0.4 -0.695 24.1-153.1 -86.1 125.9 13.1 13.8 17.1 44 44 A A E -DH 11 52B 0 8,-2.6 7,-2.7 -2,-0.5 8,-1.2 -0.793 12.2-170.8 -98.8 137.2 15.3 15.3 14.4 45 45 A R E -DH 10 50B 57 -35,-1.9 -35,-2.3 -2,-0.4 2,-0.4 -0.975 10.1-175.9-128.9 142.3 14.8 14.3 10.8 46 46 A I E > S- H 0 49B 24 3,-2.3 3,-1.9 -2,-0.4 -37,-0.1 -0.998 78.8 -0.7-134.4 131.7 16.9 15.1 7.6 47 47 A G T 3 S- 0 0 87 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.800 131.2 -59.1 59.2 30.5 15.8 14.0 4.1 48 48 A G T 3 S+ 0 0 71 1,-0.2 2,-0.3 -38,-0.0 -1,-0.3 0.358 115.8 108.8 81.6 -5.6 12.7 12.5 5.6 49 49 A A E < S-H 46 0B 55 -3,-1.9 -3,-2.3 1,-0.0 2,-0.3 -0.803 75.8-109.5-108.4 147.4 14.6 10.1 7.8 50 50 A V E +H 45 0B 73 -2,-0.3 -5,-0.3 -5,-0.2 3,-0.1 -0.543 37.1 171.4 -69.3 129.6 15.1 10.1 11.6 51 51 A V E - 0 0 1 -7,-2.7 19,-2.2 1,-0.4 2,-0.3 0.589 55.0 -56.4-114.5 -18.2 18.7 11.0 12.4 52 52 A G E -HI 44 69B 5 -8,-1.2 -8,-2.6 17,-0.3 -1,-0.4 -0.987 51.4 -92.8 167.5-166.6 18.7 11.4 16.2 53 53 A T E -HI 43 68B 50 15,-2.1 15,-2.6 -2,-0.3 2,-0.4 -0.949 42.6 -88.3-139.7 158.0 17.1 13.2 19.1 54 54 A F E - I 0 67B 0 -12,-2.4 -13,-3.1 -15,-0.3 13,-0.3 -0.551 37.1-175.1 -68.4 118.9 17.7 16.3 21.2 55 55 A A E - 0 0 35 11,-2.3 2,-0.3 -2,-0.4 -1,-0.2 0.828 64.0 -13.2 -83.6 -36.7 20.0 15.2 24.1 56 56 A A E + I 0 66B 21 10,-1.2 10,-1.8 -17,-0.1 -1,-0.3 -0.981 60.4 178.8-163.6 155.5 20.0 18.5 26.0 57 57 A R E - I 0 65B 72 -2,-0.3 2,-0.4 8,-0.2 8,-0.2 -0.986 17.6-155.6-160.7 154.5 19.1 22.1 25.7 58 58 A V E + I 0 64B 39 6,-2.4 6,-2.3 -2,-0.3 -23,-0.3 -0.979 28.0 177.7-136.3 114.4 19.1 25.4 27.5 59 59 A F + 0 0 25 -2,-0.4 4,-0.2 4,-0.2 2,-0.1 -0.789 53.5 18.6-168.8 126.0 16.5 28.0 26.4 60 60 A P S S+ 0 0 48 0, 0.0 2,-1.8 0, 0.0 68,-0.2 0.548 121.7 40.7 -85.1-151.8 15.8 30.7 27.3 61 61 A G B S+j 128 0C 34 66,-2.5 68,-2.3 -2,-0.1 2,-0.2 -0.511 136.4 13.9 87.0 -70.5 18.6 32.2 29.5 62 62 A N S S- 0 0 51 -2,-1.8 2,-0.1 66,-0.2 68,-0.1 -0.571 79.3-136.7-115.9-177.6 21.0 30.7 27.0 63 63 A D + 0 0 0 -2,-0.2 2,-0.3 -4,-0.2 -4,-0.2 -0.516 52.9 118.6-145.7 79.6 20.0 29.4 23.5 64 64 A R E + I 0 58B 20 -6,-2.3 -6,-2.4 -30,-0.3 2,-0.3 -0.967 23.9 158.1-144.8 156.5 21.9 26.1 22.9 65 65 A A E -GI 33 57B 0 -32,-1.7 -32,-2.4 -2,-0.3 2,-0.4 -0.981 21.7-144.2-167.1 160.8 21.3 22.4 22.3 66 66 A W E -GI 32 56B 16 -10,-1.8 -11,-2.3 -2,-0.3 -10,-1.2 -0.997 12.5-143.1-137.7 140.5 22.9 19.3 20.8 67 67 A V E -GI 31 54B 0 -36,-2.8 -36,-1.5 -2,-0.4 2,-0.6 -0.918 15.1-139.7-101.4 122.3 21.3 16.5 18.9 68 68 A S E -GI 30 53B 29 -15,-2.6 -15,-2.1 -2,-0.5 -38,-0.3 -0.746 26.0-152.5 -83.8 122.7 22.6 13.0 19.6 69 69 A L E -GI 29 52B 14 -40,-2.8 -40,-0.5 -2,-0.6 -17,-0.3 -0.598 16.0-106.8 -98.1 157.2 22.8 11.1 16.3 70 70 A T > - 0 0 63 -19,-2.2 3,-1.9 -2,-0.2 -1,-0.1 -0.428 38.4-109.5 -74.3 156.1 22.6 7.4 15.4 71 71 A S T 3 S+ 0 0 104 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.0 0.653 113.2 72.5 -62.7 -13.6 25.9 5.8 14.5 72 72 A A T 3 S+ 0 0 81 -21,-0.1 -1,-0.3 2,-0.1 2,-0.0 0.647 77.9 98.6 -73.6 -14.9 24.7 5.6 10.8 73 73 A Q S < S- 0 0 10 -3,-1.9 2,-0.6 -22,-0.2 -71,-0.2 -0.350 72.9-130.3 -74.1 154.6 25.0 9.4 10.4 74 74 A T E -a 2 0A 61 -73,-2.8 -71,-3.4 -2,-0.0 2,-0.3 -0.914 16.2-151.6-112.3 107.8 28.1 10.8 8.7 75 75 A L E -a 3 0A 29 -2,-0.6 -71,-0.1 -73,-0.2 -44,-0.1 -0.624 16.4-172.4 -77.9 133.3 29.8 13.7 10.6 76 76 A L E - 0 0 35 -73,-1.2 2,-1.6 -2,-0.3 -54,-0.5 -0.974 31.7-131.5-131.3 142.9 31.6 16.2 8.4 77 77 A P E S+ 0 0 17 0, 0.0 11,-2.7 0, 0.0 2,-0.3 -0.337 74.8 105.3 -84.6 56.4 33.9 19.1 9.2 78 78 A R E - B 0 87A 86 -2,-1.6 -73,-3.0 -75,-0.4 2,-0.4 -0.949 54.7-155.2-145.0 157.1 32.0 21.4 6.9 79 79 A V E -aB 5 86A 0 7,-2.0 7,-2.6 -2,-0.3 -73,-0.2 -0.982 36.9-108.0-128.8 135.9 29.5 24.3 6.6 80 80 A A E + B 0 85A 19 -75,-3.1 2,-0.3 -2,-0.4 5,-0.2 -0.439 33.4 174.3 -69.1 132.8 27.3 24.8 3.5 81 81 A N E > - 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