==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 22-AUG-01 1GL1 . COMPND 2 MOLECULE: PROTEASE INHIBITOR LCMI II; . SOURCE 2 SYNTHETIC: YES; . AUTHOR A.ROUSSEL,C.KELLENBERGER . 817 12 24 18 6 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34406.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 523 64.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 256 31.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 9 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 18 2.2 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 . 70 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 0 0 0 0 3 2 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 . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 12 8 12 10 9 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 0 0 0 0 3 0 0 0 1 2 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 0 105 0, 0.0 118,-0.2 0, 0.0 202,-0.1 0.000 360.0 360.0 360.0 166.5 14.1 44.7 4.4 2 2 A G + 0 0 0 116,-2.3 201,-2.3 200,-0.2 117,-0.1 0.536 360.0 104.0 65.1 10.7 13.3 47.3 1.8 3 3 A V - 0 0 50 115,-0.3 2,-0.1 199,-0.2 -1,-0.1 -0.859 61.6-148.1-126.5 95.9 9.6 47.7 2.7 4 4 A P - 0 0 4 0, 0.0 3,-0.1 0, 0.0 110,-0.1 -0.402 12.7-138.9 -66.3 132.7 8.9 51.0 4.6 5 5 A A S S+ 0 0 46 1,-0.2 2,-0.8 108,-0.2 110,-0.1 0.847 103.1 52.0 -56.9 -34.5 6.1 50.9 7.2 6 6 A I S S- 0 0 34 108,-0.5 -1,-0.2 17,-0.5 15,-0.1 -0.865 98.8-132.8-107.0 97.2 5.2 54.4 5.9 7 7 A Q - 0 0 53 -2,-0.8 2,-0.1 1,-0.1 17,-0.1 -0.200 19.6-126.0 -53.2 130.0 4.9 54.0 2.1 8 8 A P - 0 0 24 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.478 14.2-141.9 -78.4 151.4 6.8 56.8 0.2 9 9 A V - 0 0 52 -2,-0.1 2,-0.5 2,-0.0 12,-0.2 -0.963 15.2-170.1-119.7 116.9 5.1 58.9 -2.4 10 10 A L - 0 0 55 -2,-0.5 2,-1.5 10,-0.1 10,-0.0 -0.920 16.7-151.3-110.6 124.9 7.0 59.9 -5.5 11 11 A S 0 0 89 -2,-0.5 144,-0.1 1,-0.1 -2,-0.0 -0.544 360.0 360.0 -92.1 70.2 5.6 62.4 -7.9 12 12 A G 0 0 109 -2,-1.5 -1,-0.1 142,-0.1 142,-0.0 0.124 360.0 360.0-165.5 360.0 7.3 61.0 -11.0 13 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 14 16 A I > 0 0 1 0, 0.0 3,-0.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 125.3 19.7 67.3 -4.1 15 17 A V B 3 +A 185 0A 16 170,-3.2 170,-1.4 1,-0.2 128,-0.1 -0.704 360.0 4.5 -88.7 134.8 18.9 69.9 -6.7 16 18 A N T 3 S+ 0 0 109 126,-0.8 -1,-0.2 -2,-0.4 2,-0.1 0.795 100.0 127.7 64.5 30.3 15.4 70.1 -8.3 17 19 A G < - 0 0 29 -3,-0.7 2,-0.3 168,-0.1 137,-0.2 -0.084 52.1-119.5 -97.1-158.7 14.1 67.4 -6.0 18 20 A E E -B 153 0B 30 135,-2.4 135,-2.6 -3,-0.1 2,-0.3 -0.953 28.0 -90.8-143.7 161.2 11.1 67.4 -3.7 19 21 A E E -B 152 0B 68 -2,-0.3 133,-0.2 133,-0.2 2,-0.1 -0.546 45.6-133.3 -75.0 135.6 10.3 67.0 -0.0 20 22 A A - 0 0 4 131,-2.2 131,-0.1 -2,-0.3 -1,-0.1 -0.431 24.2 -93.6 -88.6 163.4 9.7 63.4 1.1 21 23 A V > - 0 0 14 -12,-0.2 3,-2.2 -2,-0.1 4,-0.2 -0.606 58.0 -97.5 -72.9 129.4 6.9 62.0 3.2 22 24 A P T 3 S+ 0 0 48 0, 0.0 -1,-0.1 0, 0.0 47,-0.1 -0.248 104.5 5.2 -52.8 128.4 8.3 61.9 6.8 23 25 A G T 3 S+ 0 0 18 45,-0.2 -17,-0.5 2,-0.1 -18,-0.1 0.480 92.0 118.7 77.0 4.4 9.6 58.5 7.7 24 26 A S S < S+ 0 0 0 -3,-2.2 3,-0.1 1,-0.3 -1,-0.1 0.558 75.3 48.8 -79.9 -8.1 9.1 57.0 4.2 25 27 A W S > S+ 0 0 7 -4,-0.2 3,-1.8 90,-0.1 -1,-0.3 -0.592 72.1 171.8-128.7 66.8 12.8 56.3 3.8 26 28 A P T 3 + 0 0 4 0, 0.0 91,-1.1 0, 0.0 41,-0.3 0.524 70.0 58.2 -54.0 -17.8 13.5 54.6 7.2 27 29 A W T 3 S+ 0 0 0 89,-0.2 17,-2.1 91,-0.1 2,-0.4 0.595 78.5 109.2 -92.6 -11.6 17.0 53.4 6.4 28 30 A Q E < +M 43 0C 8 -3,-1.8 39,-0.4 15,-0.2 40,-0.4 -0.500 46.9 178.5 -69.3 118.6 18.3 57.0 5.7 29 31 A V E -M 42 0C 0 13,-2.4 13,-1.1 -2,-0.4 2,-0.4 -0.741 22.8-132.1-116.9 168.6 20.7 58.1 8.5 30 32 A S E -MN 41 65C 0 35,-2.0 35,-2.9 -2,-0.3 2,-0.6 -0.964 12.0-143.6-121.3 136.2 22.7 61.3 9.0 31 33 A L E -MN 40 64C 1 9,-3.1 8,-2.3 -2,-0.4 9,-1.2 -0.903 26.8-179.1-102.4 122.2 26.3 61.3 10.0 32 34 A Q E -MN 38 63C 26 31,-2.9 31,-3.5 -2,-0.6 6,-0.2 -0.915 20.1-132.1-126.0 149.7 27.2 64.1 12.4 33 35 A D > - 0 0 36 4,-1.9 3,-2.3 -2,-0.3 29,-0.1 -0.232 46.9 -82.0 -86.5-179.7 30.3 65.4 14.2 34 36 A K T 3 S+ 0 0 175 1,-0.3 -1,-0.1 2,-0.1 28,-0.0 0.808 130.0 54.0 -53.5 -34.4 30.8 66.3 17.8 35 37 A T T 3 S- 0 0 121 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.513 121.0-106.3 -80.7 -4.3 29.3 69.7 17.2 36 38 A G < + 0 0 44 -3,-2.3 2,-0.5 1,-0.3 -2,-0.1 0.646 68.0 152.1 88.8 15.4 26.1 68.2 15.7 37 39 A F - 0 0 62 1,-0.0 -4,-1.9 720,-0.0 2,-0.5 -0.698 43.3-133.9 -84.7 127.2 27.1 69.2 12.1 38 40 A H E +M 32 0C 18 -2,-0.5 -6,-0.2 -6,-0.2 3,-0.1 -0.693 38.0 157.4 -79.1 121.8 25.7 67.0 9.4 39 41 A F E + 0 0 15 -8,-2.3 718,-2.1 -2,-0.5 2,-0.3 0.599 59.3 11.3-120.5 -18.7 28.5 66.2 6.9 40 42 A b E -M 31 0C 0 -9,-1.2 -9,-3.1 716,-0.2 -1,-0.3 -0.989 60.8-130.2-155.7 161.0 27.4 62.9 5.2 41 43 A G E +M 30 0C 3 150,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.446 26.2 173.4-103.1-178.3 24.5 60.6 4.7 42 44 A G E -M 29 0C 0 -13,-1.1 -13,-2.4 -2,-0.2 2,-0.4 -0.972 23.7-116.2-174.3 175.8 24.3 56.8 5.1 43 45 A S E -MO 28 51C 1 8,-2.2 8,-2.9 -2,-0.3 2,-0.3 -0.995 17.4-130.9-137.3 132.3 22.0 53.7 5.1 44 46 A L E + O 0 50C 0 -17,-2.1 75,-2.3 -2,-0.4 6,-0.2 -0.598 22.0 177.1 -76.1 133.7 21.1 51.1 7.7 45 47 A I - 0 0 20 4,-2.2 2,-0.3 1,-0.4 -1,-0.1 0.533 69.6 -16.8-112.5 -15.4 21.5 47.6 6.4 46 48 A N S S- 0 0 35 3,-1.1 -1,-0.4 71,-0.1 3,-0.4 -0.935 87.6 -72.9-169.7-178.5 20.6 45.8 9.7 47 49 A E S S+ 0 0 88 -2,-0.3 63,-2.8 1,-0.2 61,-0.1 0.775 127.3 32.5 -63.0 -27.0 20.4 46.6 13.4 48 50 A N S S+ 0 0 65 61,-0.2 58,-2.6 1,-0.1 2,-0.4 0.513 110.1 66.5-108.9 -5.2 24.1 46.9 14.0 49 51 A W E - P 0 105C 13 -3,-0.4 -4,-2.2 56,-0.2 -3,-1.1 -0.947 46.7-172.2-130.5 144.2 25.5 48.2 10.7 50 52 A V E -OP 44 104C 0 54,-1.9 54,-2.6 -2,-0.4 2,-0.4 -0.969 14.3-150.1-125.5 137.9 25.5 51.3 8.6 51 53 A V E +OP 43 103C 5 -8,-2.9 -8,-2.2 -2,-0.4 2,-0.2 -0.913 30.4 142.3-111.5 137.6 27.0 51.7 5.1 52 54 A T E - P 0 102C 0 50,-2.6 50,-2.7 -2,-0.4 2,-0.3 -0.794 50.1 -59.8-150.9-167.9 28.4 54.9 3.7 53 55 A A > - 0 0 1 -12,-0.4 3,-1.1 48,-0.3 5,-0.4 -0.657 29.9-139.4 -91.1 143.4 31.2 56.4 1.6 54 56 A A G > S+ 0 0 6 -2,-0.3 3,-2.0 1,-0.2 4,-0.2 0.896 101.3 62.0 -64.3 -40.2 34.9 55.9 2.4 55 57 A H G 3 S+ 0 0 22 1,-0.3 -1,-0.2 2,-0.1 701,-0.1 0.611 84.0 78.4 -64.6 -10.1 35.7 59.5 1.4 56 58 A b G < S- 0 0 1 -3,-1.1 -1,-0.3 -15,-0.1 -2,-0.2 0.757 92.0-144.0 -69.5 -21.0 33.4 60.8 4.1 57 59 A G < - 0 0 49 -3,-2.0 -2,-0.1 -4,-0.3 -3,-0.1 0.879 24.0-171.9 61.7 42.8 36.2 60.0 6.5 58 60 A V - 0 0 13 -5,-0.4 2,-0.3 -4,-0.2 -1,-0.2 -0.389 2.5-169.3 -68.9 141.5 34.1 58.9 9.5 59 61 A T > - 0 0 70 -2,-0.1 3,-2.4 26,-0.0 24,-0.1 -0.828 41.0-100.1-126.4 166.4 35.7 58.2 12.8 60 62 A T T 3 S+ 0 0 90 1,-0.3 23,-0.4 -2,-0.3 -2,-0.0 0.439 119.6 66.8 -66.6 4.2 34.6 56.6 16.1 61 63 A S T 3 S+ 0 0 57 21,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.491 86.1 85.9-101.3 -6.7 34.1 60.1 17.3 62 64 A D S < S- 0 0 19 -3,-2.4 21,-0.5 -29,-0.1 2,-0.4 -0.402 72.3-128.7 -88.6 169.3 31.3 60.9 14.9 63 65 A V E -NQ 32 82C 39 -31,-3.5 -31,-2.9 19,-0.1 2,-0.5 -0.949 1.8-141.3-126.4 144.5 27.6 60.1 15.5 64 66 A V E -NQ 31 81C 0 17,-2.5 17,-3.4 -2,-0.4 2,-0.6 -0.891 16.3-162.3-102.5 124.4 24.9 58.3 13.6 65 67 A V E -NQ 30 80C 2 -35,-2.9 -35,-2.0 -2,-0.5 3,-0.3 -0.931 11.2-173.8-111.6 115.1 21.4 59.8 13.8 66 68 A A E + Q 0 79C 0 13,-2.5 13,-2.0 -2,-0.6 -37,-0.1 -0.704 58.5 29.4-106.5 158.1 18.5 57.6 12.8 67 69 A G S S+ 0 0 17 -39,-0.4 2,-0.2 48,-0.3 -1,-0.2 0.649 82.8 143.3 72.6 19.3 14.8 58.3 12.3 68 70 A E + 0 0 25 -40,-0.4 -1,-0.2 -3,-0.3 -45,-0.2 -0.554 20.6 156.5 -94.1 153.5 15.2 62.0 11.4 69 71 A F S S+ 0 0 19 1,-0.3 82,-1.5 -2,-0.2 2,-0.7 0.476 73.1 38.2-134.5 -55.1 13.3 64.1 8.9 70 72 A D B > -S 150 0D 21 80,-0.2 3,-1.3 1,-0.1 -1,-0.3 -0.924 61.6-165.6-109.7 110.7 13.6 67.7 9.8 71 73 A Q T 3 S+ 0 0 48 78,-3.0 -1,-0.1 -2,-0.7 79,-0.1 0.602 88.1 58.9 -71.6 -11.4 17.1 68.6 11.0 72 74 A G T 3 S+ 0 0 51 77,-0.2 -1,-0.3 -3,-0.0 2,-0.2 0.480 90.9 93.0 -94.4 -3.4 16.0 71.9 12.4 73 75 A S < - 0 0 43 -3,-1.3 -4,-0.0 76,-0.2 3,-0.0 -0.511 49.8-171.4 -90.7 158.0 13.4 70.2 14.7 74 76 A S S S+ 0 0 127 -2,-0.2 -1,-0.1 1,-0.0 -3,-0.0 0.214 76.6 69.8-129.6 11.2 13.8 69.2 18.3 75 77 A S S S+ 0 0 110 2,-0.0 2,-0.2 0, 0.0 -1,-0.0 0.219 70.2 109.9-115.2 13.7 10.6 67.3 18.8 76 78 A E S S- 0 0 59 -6,-0.2 2,-1.5 1,-0.1 -8,-0.1 -0.633 74.4-118.3 -90.2 149.8 11.2 64.2 16.6 77 79 A K + 0 0 196 -2,-0.2 2,-0.2 -10,-0.1 -1,-0.1 -0.649 54.1 161.5 -88.1 84.3 11.8 60.8 18.1 78 80 A I - 0 0 60 -2,-1.5 2,-0.5 -13,-0.0 -11,-0.2 -0.546 35.6-132.2-102.9 168.3 15.3 60.2 16.9 79 81 A Q E -Q 66 0C 45 -13,-2.0 -13,-2.5 -2,-0.2 2,-0.8 -0.976 8.7-158.1-125.0 118.8 18.1 57.8 17.9 80 82 A K E -Q 65 0C 156 -2,-0.5 2,-0.4 -15,-0.2 -15,-0.2 -0.858 20.5-167.6 -96.7 112.5 21.7 59.0 18.4 81 83 A L E -Q 64 0C 10 -17,-3.4 -17,-2.5 -2,-0.8 2,-0.2 -0.862 13.4-136.7-109.4 136.6 24.0 56.0 18.0 82 84 A K E -Q 63 0C 139 -2,-0.4 25,-2.3 -19,-0.2 26,-0.7 -0.484 22.6-120.3 -84.0 156.3 27.7 55.7 18.9 83 85 A I E -R 106 0C 11 -21,-0.5 23,-0.3 -23,-0.4 3,-0.1 -0.865 22.2-175.4-104.8 128.4 30.2 54.0 16.6 84 86 A A E - 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