==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 24-JAN-11 3QGJ . COMPND 2 MOLECULE: ALPHA-LYTIC PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LYSOBACTER ENZYMOGENES; . AUTHOR P.EVERILL,G.MEINKE,A.BOHM,W.BACHOVCHIN . 401 5 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15597.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 275 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 164 40.9 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 . 8 2.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 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 . 25 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 2 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 . 4 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 6 4 6 6 6 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 2 0 0 0 0 2 2 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 2 A A 0 0 52 0, 0.0 73,-2.9 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 152.7 13.5 12.7 57.7 2 3 A N E -a 74 0A 93 71,-0.2 2,-0.7 73,-0.1 73,-0.2 -0.777 360.0-140.6 -80.4 116.6 13.1 16.4 58.1 3 4 A I E +a 75 0A 0 71,-3.1 73,-1.7 -2,-0.7 2,-0.4 -0.694 36.1 159.7 -89.3 111.0 15.2 17.4 61.1 4 5 A V E > - 0 0 20 -2,-0.7 3,-1.6 71,-0.1 15,-0.3 -0.996 44.8-102.1-135.1 136.6 13.3 20.1 63.0 5 6 A G E 3 S+a 79 0A 0 73,-3.1 75,-3.3 -2,-0.4 15,-0.2 -0.288 103.8 25.5 -59.2 137.4 13.7 21.1 66.6 6 7 A G T 3 S+ 0 0 4 13,-3.2 -1,-0.2 1,-0.3 102,-0.1 0.169 88.1 127.7 101.7 -20.9 11.1 19.7 69.0 7 8 A I < - 0 0 42 -3,-1.6 12,-2.5 1,-0.1 -1,-0.3 -0.312 62.6-100.0 -74.1 155.1 10.2 16.6 67.0 8 9 A E E +C 18 0B 83 10,-0.2 2,-0.3 96,-0.1 10,-0.2 -0.453 39.8 172.6 -67.9 144.5 10.2 13.1 68.5 9 10 A Y E -C 17 0B 1 8,-2.3 8,-2.7 -2,-0.2 2,-0.3 -0.978 21.3-136.6-138.9 156.9 12.9 10.6 68.0 10 11 A S E -CD 16 45B 17 35,-2.4 35,-1.9 -2,-0.3 2,-0.5 -0.771 7.0-143.8-108.7 160.1 13.5 7.3 69.7 11 12 A I E >> S-CD 15 44B 5 4,-2.3 3,-2.4 -2,-0.3 4,-1.1 -0.977 81.2 -17.0-124.2 120.0 16.7 5.8 71.0 12 13 A N T 34 S- 0 0 90 31,-2.6 -1,-0.1 -2,-0.5 32,-0.1 0.771 111.7 -77.0 57.2 28.6 17.3 2.0 70.6 13 14 A N T 34 S+ 0 0 115 30,-0.5 -1,-0.3 2,-0.2 3,-0.1 0.746 126.4 87.3 59.0 26.4 13.7 1.6 69.9 14 15 A A T <4 S+ 0 0 88 -3,-2.4 2,-0.3 1,-0.3 -2,-0.2 0.621 82.6 26.3-134.7 -29.9 13.2 2.0 73.7 15 16 A S E < -C 11 0B 56 -4,-1.1 -4,-2.3 22,-0.1 2,-0.4 -0.936 64.8-131.8-138.4 161.9 12.9 5.6 74.9 16 17 A L E +C 10 0B 70 -2,-0.3 2,-0.2 -6,-0.2 -6,-0.2 -0.966 27.1 159.2-122.6 141.8 11.7 8.9 73.4 17 18 A a E -C 9 0B 12 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.4 -0.768 34.5-105.7-139.6-176.3 13.3 12.3 73.3 18 19 A S E -C 8 0B 0 125,-2.8 16,-0.3 -10,-0.2 -10,-0.2 -0.917 30.4-109.8-123.8 141.3 13.0 15.5 71.3 19 20 A V - 0 0 0 -12,-2.5 -13,-3.2 -2,-0.4 127,-1.1 -0.477 24.7-163.8 -61.9 142.0 15.4 17.0 68.7 20 21 A G - 0 0 0 12,-2.0 2,-0.3 125,-0.3 126,-0.3 0.925 57.5 -30.7 -89.4 -77.0 17.2 20.1 69.8 21 22 A F E -E 32 0B 2 11,-1.0 11,-2.3 -16,-0.1 -1,-0.3 -0.996 55.9-108.0-146.8 145.9 18.6 21.8 66.7 22 23 A S E +E 31 0B 4 54,-0.5 174,-2.3 -2,-0.3 2,-0.3 -0.469 47.4 169.4 -64.2 135.0 20.0 20.9 63.3 23 24 A V E -EF 30 195B 0 7,-2.6 7,-2.2 172,-0.2 2,-0.3 -0.923 20.0-149.3-140.4 166.2 23.8 21.3 63.0 24 25 A T E -EF 29 194B 46 170,-2.3 170,-3.0 -2,-0.3 2,-0.3 -0.958 10.7-166.1-130.0 159.4 26.6 20.5 60.7 25 26 A R E > -E 28 0B 133 3,-2.7 3,-2.5 -2,-0.3 168,-0.1 -0.758 69.7 -63.0-138.9 100.8 30.2 19.7 61.0 26 27 A G T 3 S- 0 0 74 -2,-0.3 -1,-0.3 1,-0.3 168,-0.1 -0.389 121.3 -13.6 56.1-128.3 31.8 20.0 57.6 27 28 A A T 3 S+ 0 0 104 -3,-0.1 2,-0.5 -2,-0.1 -1,-0.3 0.542 117.5 98.6 -81.8 -6.5 30.1 17.3 55.5 28 29 A T E < -E 25 0B 65 -3,-2.5 -3,-2.7 40,-0.0 2,-0.2 -0.735 62.3-148.6 -88.9 127.3 28.5 15.5 58.6 29 30 A K E +EG 24 69B 64 40,-0.5 40,-2.9 -2,-0.5 2,-0.3 -0.640 30.1 151.1 -84.7 150.9 24.9 16.3 59.3 30 31 A G E -EG 23 68B 0 -7,-2.2 -7,-2.6 38,-0.3 2,-0.3 -0.970 34.9-135.3-161.3 175.2 23.7 16.2 62.9 31 32 A F E -EG 22 67B 0 36,-1.8 36,-2.7 -2,-0.3 2,-0.3 -0.993 21.5-131.0-138.6 148.1 21.4 17.4 65.6 32 33 A V E +EG 21 66B 0 -11,-2.3 -12,-2.0 -2,-0.3 -11,-1.0 -0.677 37.4 150.8 -88.8 153.6 22.1 18.4 69.2 33 34 A T E - G 0 65B 0 32,-2.2 32,-1.9 -2,-0.3 2,-0.2 -0.812 48.3 -57.0-161.8-171.8 20.0 17.0 72.1 34 35 A A > - 0 0 0 -16,-0.3 3,-1.0 30,-0.3 30,-0.3 -0.606 38.4-128.5 -86.8 153.2 20.5 16.2 75.8 35 36 A G G > S+ 0 0 0 23,-0.3 3,-1.3 1,-0.3 24,-0.2 0.851 104.9 60.4 -69.0 -36.1 23.1 13.8 77.1 36 37 A H G 3 S+ 0 0 78 1,-0.2 -1,-0.3 22,-0.2 3,-0.1 0.686 88.0 77.5 -70.4 -11.0 20.8 11.6 79.1 37 38 A a G < S- 0 0 9 -3,-1.0 2,-0.3 1,-0.2 -1,-0.2 0.741 109.3 -17.3 -68.4 -24.8 18.8 10.8 75.9 38 39 A G < - 0 0 9 -3,-1.3 2,-0.2 -4,-0.3 -1,-0.2 -0.977 56.9-114.2-169.6 161.2 21.5 8.3 74.8 39 40 A T > - 0 0 81 -2,-0.3 3,-2.5 1,-0.2 15,-0.3 -0.614 59.6 -69.2-100.1 163.8 25.0 6.8 74.9 40 41 A V T 3 S+ 0 0 73 1,-0.3 15,-0.2 -2,-0.2 -1,-0.2 -0.221 121.6 15.8 -55.9 141.3 27.5 6.9 72.2 41 42 A N T 3 S+ 0 0 121 13,-2.9 -1,-0.3 1,-0.3 14,-0.1 0.286 86.8 142.2 72.6 2.2 26.5 4.7 69.2 42 43 A A < - 0 0 6 -3,-2.5 12,-2.4 1,-0.1 2,-0.5 -0.360 55.4-112.2 -66.4 152.0 22.9 4.3 70.4 43 44 A T E - H 0 53B 36 10,-0.2 -31,-2.6 -3,-0.1 -30,-0.5 -0.702 25.1-154.5 -95.8 127.1 20.5 4.4 67.3 44 45 A A E -DH 11 52B 0 8,-2.5 7,-3.0 -2,-0.5 8,-1.3 -0.795 12.0-171.7 -99.4 137.3 18.2 7.3 66.7 45 46 A R E -DH 10 50B 53 -35,-1.9 -35,-2.4 -2,-0.4 2,-0.4 -0.974 10.1-172.6-125.6 145.6 14.9 6.8 64.7 46 47 A I E > S- H 0 49B 21 3,-2.3 3,-1.9 -2,-0.4 -37,-0.1 -0.997 81.5 -0.4-132.6 132.0 12.3 9.3 63.3 47 48 A G T 3 S- 0 0 90 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.822 132.0 -60.7 64.0 24.0 9.1 8.1 61.7 48 49 A G T 3 S+ 0 0 67 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.420 114.5 111.6 83.5 0.4 10.3 4.5 62.4 49 50 A A E < S-H 46 0B 53 -3,-1.9 -3,-2.3 1,-0.0 -1,-0.2 -0.850 75.6-109.3-112.8 141.8 13.4 4.9 60.2 50 51 A V E +H 45 0B 73 -2,-0.4 -5,-0.3 -5,-0.2 3,-0.1 -0.466 37.6 172.0 -64.3 127.5 17.0 5.0 61.4 51 52 A V E - 0 0 0 -7,-3.0 19,-2.5 1,-0.4 2,-0.3 0.599 55.0 -56.4-111.0 -22.9 18.4 8.5 61.0 52 53 A G E -HI 44 69B 6 -8,-1.3 -8,-2.5 17,-0.3 -1,-0.4 -0.984 51.3 -93.3 168.1-168.3 21.7 8.3 62.8 53 54 A T E -HI 43 68B 48 15,-2.0 15,-2.3 -2,-0.3 2,-0.2 -0.973 44.0 -86.2-138.3 154.8 23.6 7.4 66.0 54 55 A F E - I 0 67B 0 -12,-2.4 -13,-2.9 -15,-0.3 13,-0.3 -0.437 36.4-173.5 -65.4 125.9 24.8 9.3 69.1 55 56 A A E - 0 0 35 11,-2.7 2,-0.3 1,-0.4 12,-0.2 0.816 62.6 -16.8 -86.3 -41.0 28.2 10.7 68.3 56 57 A A E - I 0 66B 22 10,-1.3 10,-2.0 -17,-0.1 -1,-0.4 -0.966 60.0-179.4-163.7 155.1 29.1 12.1 71.8 57 58 A R E - I 0 65B 71 -2,-0.3 2,-0.4 8,-0.2 8,-0.2 -0.979 17.6-154.2-158.2 154.1 27.6 13.0 75.1 58 59 A V E - I 0 64B 43 6,-2.6 6,-2.2 -2,-0.3 -23,-0.3 -0.982 26.0-178.4-129.4 124.3 28.3 14.3 78.6 59 60 A F + 0 0 23 -2,-0.4 2,-0.2 4,-0.2 4,-0.2 -0.811 53.9 18.0-166.5 134.7 25.9 13.4 81.4 60 61 A P S S+ 0 0 54 0, 0.0 2,-1.9 0, 0.0 68,-0.2 0.464 122.0 37.3 -81.0-155.1 25.7 14.1 84.3 61 62 A G B S+j 128 0C 25 66,-2.6 68,-2.8 -2,-0.2 2,-0.2 -0.563 136.9 18.6 86.5 -74.6 27.8 17.2 85.2 62 63 A N S S- 0 0 55 -2,-1.9 2,-0.1 66,-0.2 68,-0.1 -0.533 78.2-144.6-100.0-176.2 26.7 18.5 81.9 63 64 A D + 0 0 1 -2,-0.2 2,-0.3 -4,-0.2 -4,-0.2 -0.614 49.9 118.4-152.8 81.2 23.7 17.2 79.9 64 65 A R E + I 0 58B 21 -6,-2.2 -6,-2.6 -30,-0.3 2,-0.3 -0.986 24.7 158.9-147.5 155.3 24.5 17.4 76.2 65 66 A A E -GI 33 57B 0 -32,-1.9 -32,-2.2 -2,-0.3 2,-0.3 -0.977 21.6-142.2-159.9 167.9 24.9 15.2 73.1 66 67 A W E -GI 32 56B 30 -10,-2.0 -11,-2.7 -2,-0.3 -10,-1.3 -0.990 9.7-145.9-141.7 151.7 24.8 15.2 69.4 67 68 A V E -GI 31 54B 0 -36,-2.7 -36,-1.8 -2,-0.3 2,-0.3 -0.951 14.5-141.6-110.0 121.1 23.6 12.6 66.9 68 69 A S E -GI 30 53B 34 -15,-2.3 -15,-2.0 -2,-0.5 2,-0.3 -0.730 25.9-148.2 -83.8 137.2 25.4 12.2 63.7 69 70 A L E -GI 29 52B 18 -40,-2.9 -40,-0.5 -2,-0.3 -17,-0.3 -0.732 15.7-102.5-109.0 156.8 23.0 11.6 60.8 70 71 A T > - 0 0 61 -19,-2.5 3,-1.8 -2,-0.3 -1,-0.1 -0.332 40.3-111.5 -68.0 159.5 22.9 9.8 57.5 71 72 A S T 3 S+ 0 0 101 1,-0.3 -1,-0.1 -2,-0.0 -2,-0.0 0.747 113.2 70.6 -70.5 -18.3 23.5 12.0 54.5 72 73 A A T 3 S+ 0 0 76 2,-0.1 -1,-0.3 -21,-0.1 2,-0.1 0.597 75.7 104.4 -73.4 -13.5 19.9 11.3 53.4 73 74 A Q < - 0 0 10 -3,-1.8 2,-0.7 -22,-0.2 -71,-0.2 -0.437 69.8-133.6 -68.5 148.7 18.5 13.5 56.3 74 75 A T E -a 2 0A 66 -73,-2.9 -71,-3.1 -2,-0.1 2,-0.4 -0.891 16.8-150.4-108.6 108.1 17.1 16.9 55.5 75 76 A L E -a 3 0A 33 -2,-0.7 -71,-0.1 -73,-0.2 -73,-0.1 -0.648 16.0-173.1 -80.4 127.5 18.5 19.6 58.0 76 77 A L E - 0 0 36 -73,-1.7 2,-2.0 -2,-0.4 -54,-0.5 -0.980 31.1-132.0-120.1 142.2 16.1 22.5 58.5 77 78 A P E S+ 0 0 28 0, 0.0 11,-2.7 0, 0.0 2,-0.3 -0.377 72.8 112.0 -83.8 64.2 16.7 25.7 60.4 78 79 A R E - B 0 87A 89 -2,-2.0 -73,-3.1 -75,-0.3 2,-0.4 -0.955 56.7-152.3-141.5 149.3 13.4 25.3 62.2 79 80 A V E -aB 5 86A 0 7,-1.9 7,-2.7 -2,-0.3 -73,-0.2 -1.000 40.0-112.4-121.9 126.0 11.8 24.6 65.6 80 81 A A E - B 0 85A 21 -75,-3.3 2,-0.3 -2,-0.4 5,-0.3 -0.318 32.7-179.0 -57.8 133.9 8.4 23.0 65.4 81 82 A N E > - 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