==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEINASE INHIBITOR(CHYMOTRYPSIN) 10-JAN-93 1YPA . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HORDEUM VULGARE; . AUTHOR Y.HARPAZ,N.ELMASRY,A.R.FERSHT,K.HENRICK . 64 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4159.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 43 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 14.1 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 . 6 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 14.1 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 20 I M 0 0 166 0, 0.0 2,-0.3 0, 0.0 22,-0.0 0.000 360.0 360.0 360.0 116.6 -10.7 6.2 1.7 2 21 I K + 0 0 93 21,-0.1 3,-0.1 1,-0.1 0, 0.0 -0.666 360.0 172.7 -78.2 137.9 -11.0 9.9 1.2 3 22 I T + 0 0 50 -2,-0.3 60,-2.5 1,-0.2 2,-0.3 0.356 52.4 54.9-133.1 7.6 -7.5 11.4 1.8 4 23 I E B -A 62 0A 111 58,-0.2 58,-0.2 3,-0.0 -1,-0.2 -0.985 51.7-162.4-142.0 147.1 -7.7 15.0 0.8 5 24 I W > + 0 0 1 56,-2.6 3,-2.2 -2,-0.3 4,-0.1 -0.603 22.1 160.2-130.8 69.2 -10.0 17.9 1.9 6 25 I P G > S+ 0 0 71 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.780 71.5 70.3 -56.2 -30.6 -9.7 20.6 -0.8 7 26 I E G 3 S+ 0 0 97 1,-0.3 53,-0.0 -3,-0.1 -2,-0.0 0.638 89.2 63.4 -65.3 -15.3 -12.9 22.1 0.4 8 27 I L G X + 0 0 7 -3,-2.2 3,-2.1 53,-0.1 49,-0.3 0.335 68.6 124.1 -93.8 4.1 -11.2 23.2 3.6 9 28 I V T < S+ 0 0 68 -3,-1.8 49,-0.2 1,-0.3 3,-0.1 -0.510 80.6 19.2 -65.9 131.6 -8.8 25.7 1.9 10 29 I G T 3 S+ 0 0 49 47,-2.9 -1,-0.3 1,-0.3 2,-0.1 0.304 97.9 126.0 91.4 -4.8 -9.3 29.0 3.5 11 30 I K < - 0 0 106 -3,-2.1 46,-3.2 1,-0.1 -1,-0.3 -0.461 66.0-104.8 -85.8 157.4 -11.0 27.7 6.6 12 31 I A B > -E 56 0B 45 44,-0.2 4,-2.4 -2,-0.1 44,-0.2 -0.449 34.2-112.2 -73.9 155.7 -10.0 28.4 10.2 13 32 I V H > S+ 0 0 19 42,-1.0 4,-2.7 1,-0.2 5,-0.3 0.910 116.2 53.9 -54.9 -48.6 -8.2 25.5 12.0 14 33 I A H > S+ 0 0 82 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.922 111.3 45.2 -54.3 -48.5 -11.1 24.9 14.4 15 34 I A H > S+ 0 0 44 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.917 113.3 51.2 -62.2 -44.4 -13.6 24.5 11.5 16 35 I A H >X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 3,-0.6 0.912 105.3 53.0 -59.7 -50.6 -11.2 22.3 9.5 17 36 I K H 3X S+ 0 0 80 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.838 102.8 60.9 -54.7 -39.5 -10.5 19.7 12.3 18 37 I K H 3X S+ 0 0 127 -4,-1.3 4,-0.6 -5,-0.3 -1,-0.2 0.861 109.6 40.5 -57.7 -41.3 -14.3 19.3 12.8 19 38 I V H XX S+ 0 0 58 -4,-1.1 4,-1.5 -3,-0.6 3,-0.6 0.918 114.8 51.1 -76.2 -43.8 -14.7 18.0 9.2 20 39 I I H 3X S+ 0 0 0 -4,-2.3 4,-3.6 1,-0.2 -2,-0.2 0.890 106.6 54.2 -59.7 -43.6 -11.5 15.9 9.2 21 40 I L H 3< S+ 0 0 65 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.722 103.4 56.8 -66.4 -19.4 -12.4 14.1 12.4 22 41 I Q H << S+ 0 0 135 -4,-0.6 -1,-0.2 -3,-0.6 -2,-0.2 0.899 116.1 36.4 -75.1 -41.1 -15.7 13.1 10.9 23 42 I D H < S+ 0 0 88 -4,-1.5 -2,-0.2 1,-0.3 -1,-0.1 0.819 136.2 20.3 -78.0 -38.3 -13.9 11.4 8.0 24 43 I K >< - 0 0 45 -4,-3.6 3,-2.0 -5,-0.1 -1,-0.3 -0.742 69.0-177.4-134.9 81.3 -10.9 10.1 10.0 25 44 I P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.766 82.6 45.4 -52.5 -34.7 -11.8 10.0 13.7 26 45 I E T 3 S+ 0 0 184 2,-0.1 -5,-0.1 0, 0.0 2,-0.0 0.071 82.4 144.5-100.8 27.4 -8.4 8.8 14.8 27 46 I A < - 0 0 17 -3,-2.0 2,-0.8 -7,-0.1 19,-0.2 -0.378 50.6-134.5 -65.7 144.0 -6.4 11.3 12.8 28 47 I Q E -b 46 0A 91 17,-3.2 19,-2.3 -2,-0.0 2,-0.6 -0.897 29.6-162.1 -94.7 106.4 -3.2 12.7 14.2 29 48 I I E -b 47 0A 29 -2,-0.8 2,-0.4 17,-0.2 19,-0.2 -0.895 11.6-179.2-103.5 119.8 -3.6 16.4 13.2 30 49 I I E -b 48 0A 52 17,-1.5 19,-3.3 -2,-0.6 2,-0.5 -0.894 15.0-147.3-115.9 142.0 -0.5 18.7 13.2 31 50 I V E +b 49 0A 60 -2,-0.4 19,-0.2 17,-0.2 17,-0.1 -0.950 22.5 168.0-114.2 129.0 -0.5 22.4 12.4 32 51 I L E -b 50 0A 42 17,-2.5 19,-2.4 -2,-0.5 2,-0.1 -0.974 42.4 -99.6-138.1 148.9 2.5 24.0 10.7 33 52 I P E > -b 51 0A 83 0, 0.0 3,-1.7 0, 0.0 19,-0.2 -0.429 53.3-100.0 -65.6 140.8 3.0 27.4 9.1 34 53 I V T 3 S+ 0 0 57 17,-2.7 3,-0.1 1,-0.2 19,-0.0 -0.377 111.1 39.8 -61.0 141.5 2.7 27.1 5.3 35 54 I G T 3 S+ 0 0 62 1,-0.4 -1,-0.2 -3,-0.1 2,-0.1 0.225 78.0 142.4 99.8 -13.3 6.1 26.9 3.7 36 55 I T < - 0 0 54 -3,-1.7 2,-0.4 1,-0.1 -1,-0.4 -0.467 56.1-120.1 -62.2 132.2 7.6 24.7 6.5 37 56 I I - 0 0 157 -2,-0.1 2,-0.3 -3,-0.1 -1,-0.1 -0.668 38.7-177.2 -76.0 127.1 10.0 22.2 4.9 38 57 I V - 0 0 60 -2,-0.4 2,-0.1 1,-0.1 -1,-0.0 -0.741 23.9-109.0-121.6 167.0 8.8 18.6 5.7 39 58 I T - 0 0 99 -2,-0.3 -1,-0.1 1,-0.1 0, 0.0 -0.407 27.2-114.4 -89.9 171.0 10.3 15.2 4.9 40 59 I M + 0 0 103 -2,-0.1 -1,-0.1 2,-0.1 -2,-0.0 0.365 67.8 130.1 -85.6 -0.5 8.9 12.7 2.4 41 60 I E - 0 0 81 23,-0.1 2,-0.6 1,-0.1 -2,-0.1 -0.292 55.1-133.8 -59.6 143.8 7.9 10.0 4.9 42 61 I Y - 0 0 142 22,-0.2 2,-0.6 2,-0.0 -1,-0.1 -0.922 22.5-176.2-103.1 117.5 4.3 8.8 4.5 43 62 I R > - 0 0 88 -2,-0.6 3,-1.3 3,-0.1 21,-0.7 -0.949 11.4-164.4-120.3 104.0 2.3 8.6 7.8 44 63 I I T 3 S+ 0 0 100 -2,-0.6 -1,-0.1 1,-0.3 19,-0.0 0.648 89.4 54.6 -61.9 -20.1 -1.2 7.1 7.2 45 64 I D T 3 S+ 0 0 55 -18,-0.1 -17,-3.2 18,-0.1 2,-0.3 0.643 96.8 90.8 -85.1 -21.4 -2.4 8.3 10.6 46 65 I R E < +b 28 0A 11 -3,-1.3 18,-2.4 -19,-0.2 2,-0.4 -0.572 43.7 178.6 -95.2 148.3 -1.4 11.9 9.9 47 66 I V E -bC 29 63A 0 -19,-2.3 -17,-1.5 -2,-0.3 2,-0.4 -0.922 18.1-156.4-139.3 108.7 -3.0 15.0 8.4 48 67 I R E -bC 30 62A 36 14,-0.8 2,-0.6 -2,-0.4 14,-0.5 -0.722 2.8-152.5 -90.9 135.2 -0.9 18.2 8.4 49 68 I L E -b 31 0A 0 -19,-3.3 -17,-2.5 -2,-0.4 2,-0.6 -0.953 5.6-158.2-109.0 112.6 -2.6 21.6 8.3 50 69 I F E -b 32 0A 29 -2,-0.6 8,-3.3 9,-0.3 9,-0.9 -0.839 20.6-169.5 -92.8 116.9 -0.5 24.3 6.6 51 70 I V E -bD 33 57A 10 -19,-2.4 -17,-2.7 -2,-0.6 6,-0.2 -0.843 15.7-135.3-115.2 154.5 -1.7 27.6 7.8 52 71 I D > - 0 0 60 4,-2.5 3,-2.2 -2,-0.3 -1,-0.0 -0.250 46.0 -83.3 -90.8-177.7 -1.2 31.2 6.9 53 72 I K T 3 S+ 0 0 139 1,-0.3 -1,-0.0 2,-0.2 -2,-0.0 0.590 130.2 56.8 -65.5 -10.9 -0.6 34.2 9.2 54 73 I L T 3 S- 0 0 140 2,-0.2 -1,-0.3 -42,-0.0 3,-0.1 0.299 119.1-112.8 -99.7 3.8 -4.3 34.6 9.7 55 74 I D S < S+ 0 0 96 -3,-2.2 -42,-1.0 1,-0.3 2,-0.3 0.744 73.0 135.8 69.1 28.8 -4.4 31.0 10.9 56 75 I N B -E 12 0B 46 -44,-0.2 -4,-2.5 -43,-0.1 -1,-0.3 -0.789 68.1 -91.0-105.5 151.5 -6.4 29.8 7.9 57 76 I I B -D 51 0A 2 -46,-3.2 -47,-2.9 -49,-0.3 -6,-0.3 -0.426 42.7-179.9 -59.9 122.9 -5.8 26.6 5.9 58 77 I A + 0 0 38 -8,-3.3 2,-0.3 -2,-0.2 -7,-0.2 0.547 61.2 32.7-104.1 -15.1 -3.4 27.7 3.1 59 78 I Q S S- 0 0 98 -9,-0.9 -9,-0.3 -51,-0.1 -1,-0.1 -0.965 98.6 -79.9-140.4 155.7 -3.0 24.4 1.2 60 79 I V - 0 0 69 -2,-0.3 2,-0.2 1,-0.1 -2,-0.0 -0.380 48.3-127.8 -59.5 119.4 -5.1 21.3 0.6 61 80 I P + 0 0 1 0, 0.0 -56,-2.6 0, 0.0 2,-0.3 -0.505 38.2 172.2 -68.9 135.5 -5.0 19.1 3.7 62 81 I R E -AC 4 48A 34 -14,-0.5 -14,-0.8 -58,-0.2 -58,-0.2 -0.992 38.4 -99.1-148.0 150.5 -4.1 15.5 2.9 63 82 I V E C 0 47A 14 -60,-2.5 -16,-0.2 -2,-0.3 -19,-0.1 -0.510 360.0 360.0 -66.8 134.9 -3.2 12.3 4.7 64 83 I G 0 0 17 -18,-2.4 -16,-0.3 -21,-0.7 -22,-0.2 -0.709 360.0 360.0 156.9 360.0 0.6 11.7 4.8