==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-JUN-99 1QRW . COMPND 2 MOLECULE: ALHPA-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) . 7904.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 69.2 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 . 13 6.6 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 51 0, 0.0 73,-2.6 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 156.4 22.5 11.4 6.3 2 2 A N E -a 74 0A 97 71,-0.2 2,-0.8 73,-0.0 73,-0.2 -0.809 360.0-137.7 -91.4 123.2 25.6 13.6 5.8 3 3 A I E +a 75 0A 0 71,-3.1 73,-1.1 -2,-0.6 2,-0.4 -0.741 34.8 161.5 -89.1 109.7 25.8 16.2 8.6 4 4 A V E > - 0 0 13 -2,-0.8 3,-1.5 71,-0.1 15,-0.3 -0.981 43.2-103.1-128.7 136.7 26.9 19.5 7.2 5 5 A G E 3 S+a 79 0A 0 73,-2.8 75,-3.1 -2,-0.4 15,-0.2 -0.306 102.2 25.2 -61.1 139.9 26.5 22.9 8.9 6 6 A G T 3 S+ 0 0 4 13,-3.0 -1,-0.2 1,-0.3 102,-0.1 0.155 88.0 127.7 96.3 -18.4 23.6 25.0 7.7 7 7 A I < - 0 0 43 -3,-1.5 12,-2.4 11,-0.1 -1,-0.3 -0.320 61.8-100.8 -75.8 156.2 21.4 22.3 6.3 8 8 A E E +C 18 0B 93 10,-0.2 2,-0.3 96,-0.1 10,-0.2 -0.419 39.9 169.8 -76.3 145.8 17.7 21.9 7.2 9 9 A Y E -C 17 0B 1 8,-1.8 8,-2.5 -2,-0.1 2,-0.3 -0.971 23.7-131.7-149.3 151.6 16.4 19.4 9.7 10 10 A S E -CD 16 45B 18 35,-2.3 35,-1.9 -2,-0.3 2,-0.5 -0.774 8.7-141.1-108.1 156.2 12.9 19.0 11.2 11 11 A I E >> S-CD 15 44B 8 4,-2.4 3,-2.1 -2,-0.3 4,-0.7 -0.971 81.2 -20.0-120.0 119.6 11.9 18.6 14.9 12 12 A N T 34 S- 0 0 87 31,-2.8 -1,-0.2 -2,-0.5 32,-0.1 0.851 118.0 -66.9 50.5 39.8 9.1 16.2 15.8 13 13 A N T 34 S+ 0 0 117 30,-0.4 -1,-0.3 1,-0.1 3,-0.1 0.713 129.6 74.0 57.3 23.9 7.9 16.5 12.1 14 14 A A T <4 S+ 0 0 73 -3,-2.1 -2,-0.2 1,-0.3 -1,-0.1 0.515 78.3 42.4-125.6 -90.1 7.0 20.1 12.8 15 15 A S E < -C 11 0B 76 -4,-0.7 -4,-2.4 22,-0.1 2,-0.4 -0.225 64.2-142.4 -66.9 157.4 9.5 23.0 13.1 16 16 A L E +C 10 0B 59 -6,-0.2 2,-0.2 -3,-0.1 -6,-0.2 -0.981 26.1 162.0-123.9 132.2 12.5 23.4 10.8 17 17 A a E -C 9 0B 7 -8,-2.5 -8,-1.8 -2,-0.4 2,-0.4 -0.727 34.4-102.4-134.0-175.4 15.9 24.6 11.9 18 18 A S E -C 8 0B 0 125,-3.0 16,-0.3 -2,-0.2 -10,-0.2 -0.904 32.2-109.0-118.3 144.9 19.5 24.5 10.6 19 19 A V - 0 0 0 -12,-2.4 -13,-3.0 -2,-0.4 127,-1.0 -0.445 25.6-164.6 -69.4 139.4 22.4 22.3 11.7 20 20 A G - 0 0 0 12,-1.8 2,-0.3 125,-0.3 126,-0.3 0.906 55.5 -31.2 -87.0 -80.5 25.2 24.1 13.6 21 21 A F E -E 32 0B 1 11,-0.9 11,-2.1 -16,-0.1 -1,-0.2 -0.999 54.4-109.4-147.5 145.6 28.3 21.9 13.7 22 22 A S E +E 31 0B 5 54,-0.5 174,-2.2 -2,-0.3 2,-0.3 -0.510 48.4 167.1 -69.4 135.6 29.2 18.2 13.7 23 23 A V E -EF 30 195B 0 7,-2.7 7,-1.9 172,-0.2 2,-0.3 -0.922 26.3-138.9-144.7 167.1 30.6 17.2 17.1 24 24 A T E -EF 29 194B 49 170,-2.1 170,-2.5 -2,-0.3 2,-0.3 -0.939 5.7-165.8-129.2 153.2 31.5 14.1 19.1 25 25 A R E > S-E 28 0B 125 3,-2.4 3,-2.0 -2,-0.3 2,-0.3 -0.795 72.8 -61.0-136.3 86.7 31.0 13.2 22.7 26 26 A G T 3 S- 0 0 72 -2,-0.3 -1,-0.2 1,-0.3 168,-0.1 -0.556 120.9 -15.9 69.2-129.6 33.2 10.2 23.2 27 27 A A T 3 S+ 0 0 108 -2,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.555 117.8 103.5 -82.6 -7.6 31.9 7.6 20.8 28 28 A T E < -E 25 0B 61 -3,-2.0 -3,-2.4 1,-0.0 2,-0.2 -0.613 62.0-146.4 -82.7 131.9 28.6 9.5 20.4 29 29 A K E +EG 24 69B 66 40,-0.6 40,-2.6 -2,-0.3 2,-0.3 -0.640 34.0 137.1 -91.4 150.9 28.0 11.4 17.2 30 30 A G E -EG 23 68B 0 -7,-1.9 -7,-2.7 38,-0.3 2,-0.3 -0.978 40.0-123.4-171.7-178.9 26.0 14.7 17.2 31 31 A F E -EG 22 67B 0 36,-1.5 36,-2.9 -2,-0.3 2,-0.2 -0.993 21.7-129.0-143.6 143.5 25.5 18.2 16.1 32 32 A V E +EG 21 66B 0 -11,-2.1 -12,-1.8 -2,-0.3 -11,-0.9 -0.640 38.9 149.7 -88.9 153.4 25.1 21.5 18.0 33 33 A T E - G 0 65B 0 32,-2.4 32,-1.5 -2,-0.2 2,-0.3 -0.848 49.2 -52.6-161.0-170.2 22.2 23.8 17.3 34 34 A A > - 0 0 0 -16,-0.3 3,-1.2 -2,-0.2 30,-0.3 -0.609 36.9-136.5 -84.4 142.4 19.9 26.3 19.0 35 35 A G G > S+ 0 0 0 23,-0.3 3,-1.3 -2,-0.3 24,-0.2 0.820 101.9 62.9 -65.1 -32.1 18.1 25.4 22.1 36 36 A H G 3 S+ 0 0 58 1,-0.2 -1,-0.2 22,-0.2 3,-0.1 0.604 88.7 74.4 -71.7 -6.1 14.8 27.0 21.0 37 37 A a G < S- 0 0 7 -3,-1.2 2,-0.3 1,-0.2 -1,-0.2 0.706 109.0 -5.2 -77.9 -21.1 14.7 24.5 18.1 38 38 A G < - 0 0 7 -3,-1.3 -1,-0.2 -4,-0.3 2,-0.2 -0.975 59.7-117.1-171.9 157.1 13.7 21.6 20.3 39 39 A T > - 0 0 75 -2,-0.3 3,-2.4 1,-0.1 15,-0.3 -0.567 58.1 -73.0 -93.9 158.9 12.9 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 -0.263 121.7 16.8 -54.5 133.0 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 0.304 88.0 146.2 84.8 -5.7 14.1 13.9 23.4 42 42 A A < - 0 0 2 -3,-2.4 12,-2.4 12,-0.1 2,-0.5 -0.337 51.9-114.0 -62.3 144.6 12.5 15.6 20.4 43 43 A T E - H 0 53B 35 10,-0.2 -31,-2.8 -3,-0.1 -30,-0.4 -0.706 24.4-153.7 -89.8 126.6 13.1 13.7 17.2 44 44 A A E -DH 11 52B 0 8,-2.6 7,-2.7 -2,-0.5 8,-1.2 -0.799 12.3-172.4 -99.3 137.3 15.3 15.2 14.4 45 45 A R E -DH 10 50B 56 -35,-1.9 -35,-2.3 -2,-0.4 2,-0.4 -0.970 10.4-175.2-130.3 144.8 14.9 14.3 10.8 46 46 A I E > S+ H 0 49B 24 3,-2.3 3,-1.7 -2,-0.4 -37,-0.1 -0.995 79.5 0.8-137.3 129.7 16.9 15.0 7.6 47 47 A G T 3 S- 0 0 87 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.792 131.2 -60.3 63.5 26.7 15.8 14.0 4.2 48 48 A G T 3 S+ 0 0 71 1,-0.2 2,-0.3 -38,-0.0 -1,-0.3 0.323 115.6 108.5 84.2 -8.2 12.7 12.5 5.7 49 49 A A E < S-H 46 0B 57 -3,-1.7 -3,-2.3 1,-0.0 -1,-0.2 -0.798 75.8-109.6-107.1 146.0 14.6 10.0 7.9 50 50 A V E +H 45 0B 72 -2,-0.3 -5,-0.3 -5,-0.2 3,-0.1 -0.516 36.9 170.9 -68.9 131.3 15.2 10.0 11.6 51 51 A V E - 0 0 2 -7,-2.7 19,-2.2 1,-0.4 2,-0.3 0.569 55.4 -55.4-117.5 -16.7 18.8 10.9 12.4 52 52 A G E -HI 44 69B 5 -8,-1.2 -8,-2.6 17,-0.3 -1,-0.4 -0.989 51.4 -92.3 167.3-166.3 18.7 11.4 16.2 53 53 A T E -HI 43 68B 49 15,-2.1 15,-2.6 -2,-0.3 2,-0.4 -0.958 42.2 -89.2-140.4 157.5 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 -0.540 36.9-173.8 -68.3 119.6 17.8 16.3 21.2 55 55 A A E - 0 0 35 11,-2.3 2,-0.3 -2,-0.4 -1,-0.2 0.824 63.4 -16.8 -84.4 -35.0 20.1 15.1 24.1 56 56 A A E + I 0 66B 21 10,-1.2 10,-1.7 -17,-0.1 -1,-0.3 -0.978 60.9 179.6-165.8 159.0 20.0 18.4 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 18.2-152.0-163.9 156.3 19.2 22.1 25.7 58 58 A V E + I 0 64B 39 6,-2.6 6,-2.2 -2,-0.3 -23,-0.3 -0.959 28.0 177.6-136.8 114.9 19.1 25.4 27.6 59 59 A F + 0 0 26 -2,-0.4 2,-0.2 4,-0.2 4,-0.2 -0.815 53.2 19.5-169.9 129.8 16.6 28.0 26.4 60 60 A P S S+ 0 0 51 0, 0.0 2,-1.9 0, 0.0 68,-0.2 0.498 121.8 40.3 -79.3-153.3 15.8 30.7 27.4 61 61 A G B S+j 128 0C 31 66,-2.5 68,-2.2 -2,-0.2 2,-0.2 -0.463 136.6 13.9 87.6 -64.7 18.6 32.2 29.5 62 62 A N S S- 0 0 50 -2,-1.9 68,-0.1 66,-0.2 2,-0.0 -0.579 78.5-137.4-120.9-175.0 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 -0.512 53.4 119.1-150.6 76.1 20.0 29.3 23.5 64 64 A R E + I 0 58B 18 -6,-2.2 -6,-2.6 -30,-0.3 2,-0.3 -0.956 23.1 154.0-142.1 158.4 21.9 26.0 23.0 65 65 A A E -GI 33 57B 0 -32,-1.5 -32,-2.4 -2,-0.3 2,-0.4 -0.973 23.3-141.6-171.3 164.0 21.4 22.4 22.4 66 66 A W E -GI 32 56B 16 -10,-1.7 -11,-2.3 -2,-0.3 -10,-1.2 -0.997 12.2-141.4-141.1 142.4 22.9 19.3 20.9 67 67 A V E -GI 31 54B 0 -36,-2.9 -36,-1.5 -2,-0.4 2,-0.6 -0.910 14.7-141.0-104.0 122.5 21.3 16.4 19.0 68 68 A S E -GI 30 53B 28 -15,-2.6 -15,-2.1 -2,-0.5 -38,-0.3 -0.767 26.1-153.7 -85.8 121.4 22.7 13.0 19.6 69 69 A L E -GI 29 52B 13 -40,-2.6 -40,-0.6 -2,-0.6 -17,-0.3 -0.570 16.9-103.3 -97.8 158.3 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 -0.400 38.1-109.7 -73.1 156.5 22.6 7.4 15.5 71 71 A S T 3 S+ 0 0 105 1,-0.3 -1,-0.1 -2,-0.1 -2,-0.0 0.696 114.1 70.7 -60.5 -19.1 25.9 5.7 14.6 72 72 A A T 3 S+ 0 0 76 2,-0.1 -1,-0.3 -21,-0.1 -21,-0.0 0.685 77.8 99.5 -72.9 -18.5 24.8 5.5 10.9 73 73 A Q S < S- 0 0 11 -3,-1.9 2,-0.7 -22,-0.2 -71,-0.2 -0.322 72.7-129.8 -69.8 153.0 25.0 9.3 10.5 74 74 A T E -a 2 0A 60 -73,-2.6 -71,-3.1 -45,-0.0 2,-0.3 -0.897 16.8-151.5-110.4 106.9 28.1 10.8 8.7 75 75 A L E -a 3 0A 30 -2,-0.7 -71,-0.1 -73,-0.2 -44,-0.1 -0.581 16.5-172.7 -77.1 135.1 29.8 13.6 10.6 76 76 A L E - 0 0 36 -73,-1.1 2,-1.6 -2,-0.3 -54,-0.5 -0.987 31.2-132.2-133.6 140.9 31.6 16.1 8.4 77 77 A P E S+ 0 0 18 0, 0.0 11,-2.8 0, 0.0 2,-0.3 -0.311 74.6 101.8 -84.0 54.4 33.9 19.1 9.2 78 78 A R E - B 0 87A 88 -2,-1.6 -73,-2.8 -75,-0.4 2,-0.4 -0.933 55.4-153.1-141.5 161.6 32.0 21.4 6.9 79 79 A V E -aB 5 86A 0 7,-1.9 7,-2.5 -2,-0.3 2,-0.2 -0.986 36.2-108.4-130.7 139.0 29.5 24.2 6.5 80 80 A A E + B 0 85A 19 -75,-3.1 2,-0.3 -2,-0.4 5,-0.2 -0.482 32.0 176.1 -73.6 134.7 27.4 24.7 3.4 81 81 A N E > - 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