==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-OCT-01 1K9O . COMPND 2 MOLECULE: ALASERPIN; . SOURCE 2 ORGANISM_SCIENTIFIC: MANDUCA SEXTA; . AUTHOR S.YE,A.L.CECH,R.BELMARES,R.C.BERGSTROM,Y.TONG,D.R.COREY, . 599 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24847.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 402 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 151 25.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 63 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 1 3 0 2 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 1 1 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 PARALLEL BRIDGES PER LADDER . 8 2 4 5 4 3 1 2 0 1 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 1 0 1 0 1 1 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 11 I G > 0 0 92 0, 0.0 3,-1.9 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 -65.1 -38.1 57.5 5.4 2 12 I E T 3> + 0 0 123 1,-0.3 4,-0.5 2,-0.2 3,-0.3 0.407 360.0 73.6 -68.5 1.2 -37.8 61.1 6.5 3 13 I T H 3> S+ 0 0 92 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.701 90.6 55.6 -84.5 -25.8 -34.0 60.4 6.3 4 14 I D H <4 S+ 0 0 123 -3,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.265 109.2 47.7 -88.6 8.2 -34.2 60.5 2.5 5 15 I L H 4 S+ 0 0 37 -3,-0.3 -1,-0.2 3,-0.1 -2,-0.2 0.510 118.2 37.8-118.3 -20.9 -35.8 64.0 2.7 6 16 I Q H X S+ 0 0 113 -4,-0.5 4,-0.7 2,-0.2 -2,-0.2 0.761 113.8 49.2-102.3 -37.8 -33.3 65.5 5.1 7 17 I K T < S+ 0 0 122 -4,-1.8 -3,-0.1 1,-0.2 4,-0.1 0.327 117.7 47.3 -83.7 8.1 -29.9 64.0 4.0 8 18 I I T > S+ 0 0 63 2,-0.1 4,-0.9 3,-0.1 -1,-0.2 0.563 108.4 52.8-113.3 -28.7 -31.1 65.1 0.6 9 19 I L H > S+ 0 0 19 2,-0.2 4,-0.9 1,-0.2 -2,-0.2 0.561 106.6 55.8 -82.8 -13.4 -32.1 68.6 1.8 10 20 I R H X S+ 0 0 81 -4,-0.7 4,-1.9 2,-0.2 -1,-0.2 0.814 102.7 53.9 -87.6 -33.1 -28.6 68.9 3.3 11 21 I E H > S+ 0 0 92 2,-0.2 4,-0.9 1,-0.2 -2,-0.2 0.830 109.0 48.1 -70.3 -34.9 -26.9 68.2 -0.1 12 22 I S H >X S+ 0 0 5 -4,-0.9 4,-2.6 2,-0.2 3,-0.6 0.941 109.2 53.4 -68.3 -50.8 -28.8 71.0 -1.9 13 23 I N H 3X S+ 0 0 0 -4,-0.9 4,-4.0 1,-0.2 5,-0.3 0.903 105.4 53.9 -50.4 -49.5 -28.1 73.5 0.9 14 24 I D H 3X S+ 0 0 26 -4,-1.9 4,-1.3 2,-0.2 -1,-0.2 0.809 111.0 45.8 -59.7 -33.0 -24.3 72.8 0.7 15 25 I Q H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 3,-0.5 0.836 111.6 51.2 -71.9 -35.3 -22.2 88.0 -1.8 25 35 I V H 3< S+ 0 0 14 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.902 109.9 50.6 -67.0 -37.9 -18.5 88.3 -1.2 26 36 I K T 3< S+ 0 0 112 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.562 113.7 46.4 -76.0 -7.8 -18.1 89.3 -4.9 27 37 I A T <4 S+ 0 0 38 -3,-0.5 -2,-0.2 -4,-0.2 -1,-0.2 0.703 118.5 38.5-103.9 -26.8 -20.9 91.9 -4.4 28 38 I N S >< S- 0 0 39 -4,-2.0 3,-0.5 3,-0.1 -2,-0.1 -0.430 82.8-171.1-125.1 60.6 -19.6 93.4 -1.1 29 39 I P T 3 + 0 0 98 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.112 64.3 10.7 -56.5 139.7 -15.7 93.5 -1.6 30 40 I G T 3 S+ 0 0 63 1,-0.2 2,-0.3 -5,-0.1 -5,-0.0 0.879 110.9 88.0 59.6 45.5 -13.4 94.5 1.3 31 41 I Q S < S- 0 0 114 -3,-0.5 2,-0.3 -6,-0.1 -1,-0.2 -0.980 81.4 -81.9-161.9 168.0 -16.1 94.3 4.0 32 42 I N - 0 0 27 -2,-0.3 2,-0.3 343,-0.2 341,-0.2 -0.588 45.9-174.6 -78.7 135.4 -17.9 92.1 6.5 33 43 I V E -A 372 0A 1 339,-1.4 339,-1.1 -2,-0.3 2,-0.3 -0.870 16.5-176.0-132.0 160.6 -20.8 90.0 5.2 34 44 I V E +A 371 0A 3 -2,-0.3 2,-0.3 337,-0.2 337,-0.2 -0.957 14.2 166.4-152.3 138.9 -23.5 87.7 6.6 35 45 I L E -A 370 0A 0 335,-1.8 335,-2.0 -2,-0.3 2,-0.6 -0.986 31.3-142.3-156.2 151.7 -26.1 85.7 4.6 36 46 I S + 0 0 0 -2,-0.3 4,-0.5 333,-0.2 333,-0.2 -0.860 22.2 169.5-121.2 91.6 -28.6 82.9 5.0 37 47 I A S >> S+ 0 0 0 -2,-0.6 3,-1.0 1,-0.2 4,-0.5 0.879 78.1 60.4 -66.0 -38.5 -28.6 80.7 1.9 38 48 I F G >4 S+ 0 0 13 330,-0.4 3,-1.1 329,-0.3 -1,-0.2 0.873 100.6 52.3 -55.0 -48.2 -30.7 78.1 3.6 39 49 I S G 34 S+ 0 0 6 329,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.612 102.7 60.0 -67.7 -15.9 -33.6 80.5 4.2 40 50 I V G <> S+ 0 0 1 -3,-1.0 4,-0.8 -4,-0.5 -1,-0.2 0.595 90.4 71.8 -88.0 -12.2 -33.8 81.5 0.5 41 51 I L H S+ 0 0 24 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.862 107.4 49.0 -58.4 -40.3 -38.1 77.7 0.7 43 53 I P H > S+ 0 0 0 0, 0.0 4,-0.7 0, 0.0 -2,-0.2 0.757 112.6 49.7 -70.0 -26.1 -39.2 80.8 -1.3 44 54 I L H X S+ 0 0 0 -4,-0.8 4,-1.8 -3,-0.4 5,-0.1 0.854 111.7 46.0 -78.4 -36.5 -37.5 79.3 -4.4 45 55 I G H < S+ 0 0 0 -4,-2.3 -1,-0.2 2,-0.2 4,-0.1 0.751 113.8 50.5 -73.7 -25.9 -39.2 76.0 -3.9 46 56 I Q H < S+ 0 0 12 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.723 115.6 43.2 -78.4 -27.0 -42.4 78.0 -3.3 47 57 I L H >X S+ 0 0 4 -4,-0.7 4,-1.7 1,-0.2 3,-1.1 0.645 102.6 63.6 -91.6 -24.0 -41.6 79.8 -6.6 48 58 I A T 3< S+ 0 0 1 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.1 0.538 98.6 60.8 -77.7 -6.9 -40.6 76.7 -8.6 49 59 I L T 34 S+ 0 0 36 -4,-0.1 -1,-0.2 -5,-0.1 -2,-0.1 0.119 110.0 36.7-105.3 16.0 -44.2 75.6 -8.0 50 60 I A T <4 S+ 0 0 5 -3,-1.1 254,-1.1 1,-0.1 253,-0.6 0.450 103.3 80.6-130.1 -35.4 -45.7 78.6 -9.9 51 61 I S B < -I 302 0B 2 -4,-1.7 2,-0.3 251,-0.2 251,-0.2 -0.643 67.0-167.2 -79.0 127.6 -43.1 78.9 -12.6 52 62 I V > + 0 0 35 249,-1.5 3,-1.0 -2,-0.4 2,-0.1 -0.764 42.9 8.4-117.5 162.7 -43.6 76.4 -15.4 53 63 I G T 3> S- 0 0 27 -2,-0.3 4,-1.7 1,-0.2 3,-0.5 -0.411 126.8 -4.8 74.8-143.6 -41.4 75.2 -18.3 54 64 I E H 3> S+ 0 0 139 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.629 132.2 61.2 -60.0 -17.7 -37.7 76.2 -18.5 55 65 I S H X> S+ 0 0 1 -3,-1.0 4,-2.0 2,-0.2 3,-0.6 0.933 105.1 45.7 -73.7 -49.6 -38.1 78.5 -15.5 56 66 I H H 3> S+ 0 0 35 -3,-0.5 4,-2.8 1,-0.2 5,-0.2 0.906 112.3 51.6 -58.4 -44.1 -39.1 75.6 -13.2 57 67 I D H 3< S+ 0 0 96 -4,-1.7 4,-0.5 1,-0.2 -1,-0.2 0.669 109.2 50.7 -69.1 -20.3 -36.2 73.4 -14.6 58 68 I E H S+ 0 0 6 -4,-2.8 5,-3.0 2,-0.2 -1,-0.2 0.766 109.3 53.9 -61.8 -28.5 -35.0 72.9 -9.6 61 71 I R H >45S+ 0 0 206 -4,-0.5 3,-1.2 -5,-0.2 -2,-0.2 0.980 114.7 39.5 -66.7 -56.1 -31.5 72.6 -11.1 62 72 I A H 3<5S+ 0 0 11 -4,-2.3 -2,-0.2 228,-0.3 -1,-0.2 0.788 112.4 54.4 -62.9 -35.8 -30.2 75.2 -8.7 63 73 I L T 3<5S- 0 0 3 -4,-3.0 -1,-0.3 -5,-0.1 -2,-0.2 0.548 111.5-125.4 -75.0 -7.9 -32.3 74.0 -5.7 64 74 I A T < 5 + 0 0 44 -3,-1.2 -3,-0.2 -5,-0.2 -2,-0.1 0.920 62.9 140.2 61.6 46.9 -30.6 70.6 -6.5 65 75 I L < - 0 0 21 -5,-3.0 -1,-0.2 -6,-0.1 -2,-0.1 -0.897 53.4-143.8-122.3 148.3 -34.0 68.9 -6.7 66 76 I P S S- 0 0 101 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.884 76.5 -27.4 -74.3 -45.9 -35.3 66.2 -9.1 67 77 I N > - 0 0 71 -7,-0.1 4,-0.8 0, 0.0 3,-0.2 -0.938 64.3 -95.1-160.7 173.9 -38.9 67.4 -9.5 68 78 I D T 4 S+ 0 0 60 -2,-0.3 4,-0.3 1,-0.2 -12,-0.0 0.124 109.7 78.7 -89.9 23.2 -41.6 69.3 -7.6 69 79 I N T > S+ 0 0 116 2,-0.1 4,-0.8 3,-0.1 3,-0.4 0.895 106.9 28.8 -86.7 -54.0 -43.1 66.1 -6.4 70 80 I V H > S+ 0 0 46 -3,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.623 108.9 73.3 -79.7 -19.5 -40.3 65.8 -3.7 71 81 I T H X S+ 0 0 0 -4,-0.8 4,-1.7 2,-0.2 -1,-0.2 0.878 98.6 47.9 -63.2 -38.8 -39.9 69.7 -3.4 72 82 I K H > S+ 0 0 88 -3,-0.4 4,-2.2 -4,-0.3 -1,-0.2 0.895 112.7 47.0 -68.8 -41.8 -43.2 69.9 -1.6 73 83 I D H X S+ 0 0 74 -4,-0.8 4,-0.7 2,-0.2 -2,-0.2 0.766 109.8 54.5 -70.7 -31.1 -42.4 67.1 0.8 74 84 I V H X S+ 0 0 4 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.900 119.4 32.4 -69.3 -41.7 -38.9 68.5 1.5 75 85 I F H X S+ 0 0 3 -4,-1.7 4,-1.1 2,-0.2 -2,-0.2 0.700 114.9 57.2 -88.2 -23.5 -40.4 71.9 2.5 76 86 I A H < S+ 0 0 22 -4,-2.2 -3,-0.2 2,-0.2 -1,-0.2 0.713 113.2 44.3 -75.5 -22.3 -43.6 70.5 4.0 77 87 I D H >< S+ 0 0 43 -4,-0.7 3,-1.8 -5,-0.2 -2,-0.2 0.874 112.9 48.5 -82.7 -48.1 -41.2 68.5 6.2 78 88 I L H 3< S+ 0 0 34 -4,-1.7 3,-0.4 1,-0.3 -2,-0.2 0.744 106.3 61.2 -65.1 -21.4 -39.1 71.6 6.8 79 89 I N T 3< S+ 0 0 31 -4,-1.1 -1,-0.3 1,-0.2 3,-0.2 0.289 94.6 62.7 -89.6 8.8 -42.3 73.4 7.6 80 90 I R S < S+ 0 0 142 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.1 -0.386 108.5 36.8-127.2 50.2 -43.1 71.1 10.6 81 91 I G S S+ 0 0 70 -3,-0.4 -1,-0.2 2,-0.0 -4,-0.0 -0.005 80.3 118.8 165.4 64.0 -40.1 71.9 12.7 82 92 I V + 0 0 105 -3,-0.2 10,-0.2 10,-0.0 -3,-0.0 0.163 46.0 83.2-134.7 24.4 -39.6 75.6 12.2 83 93 I R S S- 0 0 219 8,-0.1 7,-0.1 0, 0.0 -3,-0.0 0.851 86.3 -62.9 -97.3 -94.7 -40.0 77.5 15.5 84 94 I A + 0 0 65 5,-0.1 4,-0.2 7,-0.1 6,-0.2 0.677 49.9 161.6-124.4 -80.0 -37.4 78.1 18.3 85 95 I V - 0 0 89 2,-0.1 2,-0.2 4,-0.1 3,-0.1 0.032 47.8 -25.2 72.9-176.7 -35.7 75.5 20.5 86 96 I K S S+ 0 0 112 1,-0.2 2,-0.5 140,-0.1 142,-0.2 -0.420 108.0 7.9 -79.0 143.3 -32.5 75.6 22.7 87 97 I G S S+ 0 0 16 -2,-0.2 86,-2.7 139,-0.1 138,-0.3 -0.360 109.1 53.0 95.5 -50.8 -29.4 77.8 22.5 88 98 I V B -J 172 0C 17 -2,-0.5 2,-0.6 84,-0.2 84,-0.2 -0.768 61.3-136.5-125.9 166.1 -30.2 80.3 19.8 89 99 I D + 0 0 67 82,-1.8 82,-0.5 -2,-0.3 2,-0.5 -0.828 34.3 175.7-118.4 84.6 -32.7 83.0 18.6 90 100 I L - 0 0 35 -2,-0.6 2,-0.5 -6,-0.2 80,-0.2 -0.819 11.2-170.0 -94.8 131.4 -33.0 82.4 14.9 91 101 I K E +K 169 0D 31 78,-2.2 78,-1.4 -2,-0.5 2,-0.5 -0.843 7.9 177.3-126.3 93.1 -35.6 84.5 13.0 92 102 I M E +K 168 0D 66 -2,-0.5 2,-0.3 76,-0.2 76,-0.2 -0.870 7.0 171.3-101.2 122.5 -36.2 83.3 9.4 93 103 I A E +K 167 0D 5 74,-3.1 74,-1.7 -2,-0.5 2,-0.3 -0.930 8.8 167.7-130.4 152.0 -38.8 85.1 7.3 94 104 I S E +K 166 0D 21 -2,-0.3 2,-0.3 72,-0.2 72,-0.2 -0.882 6.2 164.2-164.2 132.1 -39.9 85.1 3.6 95 105 I K E -K 165 0D 12 70,-1.9 70,-1.8 -2,-0.3 2,-0.5 -0.998 27.7-132.8-153.5 151.0 -42.9 86.5 1.7 96 106 I I E -Kl 164 120D 9 23,-0.9 25,-2.6 -2,-0.3 2,-0.6 -0.909 16.0-161.8-108.6 130.1 -44.1 87.4 -1.9 97 107 I Y E -Kl 163 121D 0 66,-2.2 66,-1.5 -2,-0.5 2,-0.4 -0.940 7.8-173.0-115.5 112.2 -45.8 90.7 -2.6 98 108 I V E -Kl 162 122D 0 23,-2.2 25,-1.2 -2,-0.6 64,-0.2 -0.887 38.5 -91.7-106.7 133.9 -47.8 90.9 -5.8 99 109 I A E - 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