==== 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 SERINE PROTEASE INHIBITOR 02-OCT-95 1CIQ . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HORDEUM VULGARE; . AUTHOR A.M.BUCKLE,A.R.FERSHT . 61 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4112.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 43 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 14.8 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 . 1 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 7 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 14.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 3 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 K 0 0 128 0, 0.0 3,-0.1 0, 0.0 59,-0.0 0.000 360.0 360.0 360.0 94.6 7.7 -32.0 7.9 2 3 A T + 0 0 78 1,-0.1 59,-1.8 58,-0.1 2,-0.3 0.418 360.0 40.8-113.5 -1.0 7.3 -28.6 6.5 3 4 A E B -A 60 0A 80 57,-0.2 57,-0.2 0, 0.0 -1,-0.1 -0.970 50.9-158.8-150.9 150.9 3.8 -27.6 7.7 4 5 A W > + 0 0 0 55,-2.0 3,-2.2 -2,-0.3 4,-0.2 -0.656 22.5 160.1-127.2 69.0 1.5 -27.9 10.7 5 6 A P G > S+ 0 0 69 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.791 74.8 67.8 -63.7 -26.4 -2.1 -27.5 9.7 6 7 A E G 3 S+ 0 0 89 1,-0.2 52,-0.0 -3,-0.1 -2,-0.0 0.494 90.4 65.5 -70.7 -3.8 -3.2 -29.1 12.8 7 8 A L G X + 0 0 6 -3,-2.2 3,-1.7 52,-0.1 48,-0.4 0.496 65.8 120.8 -98.9 -7.8 -1.9 -26.0 14.8 8 9 A V T < S+ 0 0 65 -3,-1.3 48,-0.2 1,-0.2 3,-0.1 -0.430 83.4 15.3 -52.3 119.6 -4.4 -23.4 13.4 9 10 A G T 3 S+ 0 0 49 46,-3.9 -1,-0.2 1,-0.4 2,-0.2 0.285 99.8 113.6 98.1 -9.7 -6.3 -22.0 16.5 10 11 A K S < S- 0 0 78 -3,-1.7 45,-3.1 45,-0.2 -1,-0.4 -0.557 71.8 -94.0 -93.3 159.3 -3.9 -23.2 19.2 11 12 A S B > -E 54 0B 32 43,-0.3 4,-2.8 -2,-0.2 43,-0.2 -0.265 30.1-109.5 -74.2 162.1 -1.8 -20.9 21.3 12 13 A V H > S+ 0 0 19 41,-1.5 4,-3.4 1,-0.2 5,-0.2 0.913 118.0 53.5 -56.1 -47.9 1.7 -20.0 20.7 13 14 A E H > S+ 0 0 69 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.889 111.4 43.9 -52.7 -47.6 2.9 -22.1 23.7 14 15 A E H > S+ 0 0 94 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.902 115.5 50.2 -66.7 -45.3 1.2 -25.3 22.4 15 16 A A H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.947 109.2 50.3 -64.8 -44.0 2.4 -24.5 18.9 16 17 A K H X S+ 0 0 92 -4,-3.4 4,-2.0 1,-0.2 -2,-0.2 0.914 111.0 49.7 -57.5 -43.4 6.0 -24.0 20.1 17 18 A K H X S+ 0 0 167 -4,-2.3 4,-1.1 1,-0.2 -1,-0.2 0.855 112.1 48.5 -66.9 -33.9 5.9 -27.3 22.0 18 19 A V H >X S+ 0 0 48 -4,-2.2 4,-1.5 1,-0.2 3,-0.5 0.949 112.0 46.0 -72.9 -48.5 4.6 -29.2 19.0 19 20 A I H 3X S+ 0 0 0 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.839 109.6 53.7 -62.7 -36.6 7.1 -27.8 16.5 20 21 A L H 3< S+ 0 0 80 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.729 105.9 55.2 -69.0 -24.9 10.1 -28.3 18.7 21 22 A Q H << S+ 0 0 152 -4,-1.1 -1,-0.2 -3,-0.5 -2,-0.2 0.843 118.1 33.2 -71.8 -43.0 9.1 -32.0 19.1 22 23 A D H < S+ 0 0 52 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.608 134.0 27.2 -84.9 -23.7 9.0 -32.5 15.3 23 24 A K >< - 0 0 18 -4,-1.9 3,-2.0 -5,-0.2 -1,-0.2 -0.642 63.3-178.5-149.8 87.0 11.8 -30.1 14.4 24 25 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.703 83.6 54.1 -56.7 -32.4 14.4 -29.7 17.2 25 26 A E T 3 S+ 0 0 96 2,-0.1 -5,-0.1 19,-0.0 18,-0.0 0.346 79.2 135.7 -88.6 7.1 16.4 -27.2 15.3 26 27 A A < - 0 0 8 -3,-2.0 2,-0.7 -7,-0.2 18,-0.2 -0.239 47.4-149.8 -59.1 137.6 13.5 -24.8 14.6 27 28 A Q E -b 44 0A 110 16,-3.0 18,-2.4 2,-0.0 2,-0.5 -0.918 23.5-146.8-102.7 105.0 14.0 -21.0 15.0 28 29 A I E -b 45 0A 36 -2,-0.7 2,-0.4 16,-0.2 18,-0.2 -0.703 15.7-170.9 -83.8 118.4 10.4 -19.9 16.0 29 30 A I E -b 46 0A 62 16,-2.6 18,-4.6 -2,-0.5 2,-0.6 -0.959 6.4-158.3-113.6 126.2 9.4 -16.4 14.8 30 31 A V E +b 47 0A 66 -2,-0.4 18,-0.2 16,-0.2 16,-0.1 -0.915 22.3 162.5-114.0 107.2 6.1 -14.9 16.2 31 32 A L E -b 48 0A 33 16,-2.4 18,-2.2 -2,-0.6 2,-0.1 -0.933 41.9 -96.6-125.6 152.5 4.5 -12.2 14.1 32 33 A P E > -b 49 0A 78 0, 0.0 3,-2.1 0, 0.0 18,-0.2 -0.331 50.2 -98.7 -70.1 139.2 1.1 -10.6 13.8 33 34 A V T 3 S+ 0 0 68 16,-2.2 3,-0.1 1,-0.3 16,-0.0 -0.432 113.1 34.0 -55.2 139.7 -1.1 -11.9 11.1 34 35 A G T 3 S+ 0 0 64 1,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.357 75.8 146.5 91.3 -3.6 -0.8 -9.6 8.1 35 36 A T < - 0 0 60 -3,-2.1 2,-0.4 1,-0.1 -1,-0.3 -0.636 54.4-121.7 -69.3 126.2 2.9 -8.6 8.7 36 37 A I 0 0 160 -2,-0.3 -1,-0.1 -3,-0.1 -3,-0.0 -0.680 360.0 360.0 -77.0 123.2 4.2 -8.1 5.1 37 38 A V 0 0 116 -2,-0.4 -2,-0.0 0, 0.0 -3,-0.0 -0.914 360.0 360.0-107.7 360.0 7.1 -10.5 4.5 38 !* 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 39 41 B E 0 0 173 0, 0.0 2,-0.9 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 115.2 15.4 -15.6 2.1 40 42 B Y - 0 0 162 22,-0.2 2,-0.7 2,-0.0 22,-0.1 -0.774 360.0-173.2 -84.1 109.8 14.2 -19.3 2.4 41 43 B R > - 0 0 123 -2,-0.9 3,-2.0 1,-0.1 21,-1.0 -0.896 16.5-156.5-109.1 107.5 15.6 -20.6 5.7 42 44 B I T 3 S+ 0 0 102 -2,-0.7 -1,-0.1 1,-0.3 19,-0.1 0.627 92.7 48.1 -55.5 -19.6 15.0 -24.3 6.2 43 45 B D T 3 S+ 0 0 43 -17,-0.1 -16,-3.0 18,-0.1 2,-0.4 0.460 91.4 92.1-107.6 0.6 15.3 -24.0 9.9 44 46 B R E < -b 27 0A 36 -3,-2.0 18,-2.6 -18,-0.2 2,-0.4 -0.784 49.3-171.4 -93.7 142.7 12.9 -21.0 10.5 45 47 B V E -bC 28 61A 0 -18,-2.4 -16,-2.6 -2,-0.4 2,-0.5 -0.963 11.2-153.7-133.8 108.0 9.2 -21.4 11.3 46 48 B R E -bC 29 60A 60 14,-1.1 2,-0.6 -2,-0.4 14,-0.5 -0.737 3.2-158.7 -88.2 131.8 7.1 -18.2 11.3 47 49 B L E -b 30 0A 0 -18,-4.6 -16,-2.4 -2,-0.5 2,-0.6 -0.933 3.6-156.4-103.1 116.3 4.0 -18.3 13.5 48 50 B F E -b 31 0A 30 -2,-0.6 8,-2.5 9,-0.3 9,-0.9 -0.907 20.8-164.0 -97.7 109.8 1.4 -15.6 12.5 49 51 B V E -bD 32 55A 12 -18,-2.2 -16,-2.2 -2,-0.6 6,-0.2 -0.617 12.0-134.1 -98.9 150.8 -0.8 -14.9 15.6 50 52 B D > - 0 0 69 4,-1.8 3,-2.1 -2,-0.2 -1,-0.1 -0.208 49.2 -77.2 -93.5-175.2 -4.2 -13.2 16.1 51 53 B K T 3 S+ 0 0 195 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.655 135.3 46.8 -61.6 -21.6 -5.1 -10.6 18.7 52 54 B L T 3 S- 0 0 126 2,-0.1 -1,-0.3 -41,-0.0 0, 0.0 0.193 119.1-109.1-103.2 13.1 -5.3 -13.4 21.3 53 55 B D S < S+ 0 0 93 -3,-2.1 -41,-1.5 1,-0.2 2,-0.3 0.859 71.8 140.2 58.5 44.6 -2.0 -15.0 20.3 54 56 B N B -E 11 0B 46 -43,-0.2 -4,-1.8 -42,-0.1 2,-0.3 -0.876 66.5 -93.4-106.5 147.5 -3.6 -18.1 18.7 55 57 B I B -D 49 0A 2 -45,-3.1 -46,-3.9 -48,-0.4 -6,-0.2 -0.553 41.8-176.7 -66.1 122.8 -2.1 -19.4 15.4 56 58 B A + 0 0 44 -8,-2.5 2,-0.3 -2,-0.3 -7,-0.2 0.614 63.9 30.6 -91.5 -30.3 -4.1 -17.8 12.6 57 59 B Q S S- 0 0 79 -9,-0.9 -9,-0.3 -50,-0.1 -1,-0.1 -0.945 97.9 -82.1-132.7 158.8 -2.5 -19.5 9.6 58 60 B V - 0 0 36 -2,-0.3 2,-0.1 1,-0.1 -2,-0.0 -0.445 49.6-124.8 -62.9 117.3 -0.8 -22.8 8.9 59 61 B P + 0 0 3 0, 0.0 -55,-2.0 0, 0.0 2,-0.3 -0.409 35.8 177.1 -65.0 137.8 2.8 -22.7 10.1 60 62 B R E -AC 3 46A 139 -14,-0.5 -14,-1.1 -57,-0.2 -57,-0.2 -0.982 31.5-108.0-142.0 148.3 5.4 -23.6 7.4 61 63 B V E C 0 45A 11 -59,-1.8 -16,-0.3 -2,-0.3 -19,-0.2 -0.469 360.0 360.0 -75.0 150.8 9.2 -23.6 7.4 62 64 B G 0 0 10 -18,-2.6 -16,-0.2 -21,-1.0 -22,-0.2 -0.625 360.0 360.0 148.8 360.0 11.0 -20.9 5.4