==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEINASE INHIBITOR (CHYMOTRYPSIN) 05-SEP-88 2CI2 . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HORDEUM VULGARE; . AUTHOR C.A.MCPHALEN,M.N.G.JAMES . 65 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4561.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 46 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 10.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 13.8 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 1.5 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 . 11 16.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 13.8 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 19 I N 0 0 208 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-160.0 11.9 -37.1 4.6 2 20 I L - 0 0 119 0, 0.0 2,-0.6 0, 0.0 23,-0.1 -0.462 360.0-142.8 157.2 130.2 10.8 -33.7 6.0 3 21 I K + 0 0 81 21,-0.2 3,-0.1 -2,-0.2 60,-0.0 -0.969 33.9 157.6-105.6 116.0 7.8 -32.2 7.9 4 22 I T + 0 0 57 -2,-0.6 60,-2.2 1,-0.2 2,-0.3 0.422 53.2 49.6-121.3 -5.6 7.4 -28.7 6.5 5 23 I E B -A 63 0A 84 58,-0.2 58,-0.2 3,-0.0 -1,-0.2 -0.997 50.7-163.4-145.3 142.1 3.8 -27.8 7.3 6 24 I W > + 0 0 0 56,-2.4 3,-2.5 -2,-0.3 4,-0.2 -0.517 23.2 158.6-122.7 61.2 1.6 -27.9 10.4 7 25 I P G > S+ 0 0 64 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.740 72.5 67.9 -51.9 -31.9 -2.0 -27.6 9.1 8 26 I E G 3 S+ 0 0 91 1,-0.3 53,-0.0 -3,-0.1 -2,-0.0 0.491 90.6 67.6 -68.6 -7.3 -3.1 -29.2 12.4 9 27 I L G X + 0 0 2 -3,-2.5 3,-2.1 53,-0.1 49,-0.4 0.598 62.7 120.2 -93.3 -14.7 -2.0 -26.0 14.1 10 28 I V T < S+ 0 0 67 -3,-1.3 49,-0.2 1,-0.2 3,-0.1 -0.295 84.4 16.9 -55.7 128.8 -4.5 -23.4 12.8 11 29 I G T 3 S+ 0 0 47 47,-3.7 -1,-0.2 1,-0.3 48,-0.1 0.112 98.5 116.5 97.4 -18.7 -6.3 -22.0 15.8 12 30 I K S < S- 0 0 82 -3,-2.1 46,-2.8 1,-0.1 -1,-0.3 -0.372 70.4 -95.9 -79.8 158.3 -3.9 -23.1 18.5 13 31 I S B > -E 57 0B 19 44,-0.2 4,-3.0 1,-0.1 44,-0.2 -0.252 28.2-115.8 -70.3 160.2 -1.9 -20.8 20.8 14 32 I V H > S+ 0 0 10 42,-1.1 4,-2.3 2,-0.2 5,-0.2 0.847 118.1 54.9 -64.1 -35.9 1.7 -19.8 20.0 15 33 I E H > S+ 0 0 100 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.951 112.2 41.3 -63.8 -51.0 2.7 -21.7 23.2 16 34 I E H > S+ 0 0 105 1,-0.2 4,-1.2 2,-0.2 -2,-0.2 0.944 115.8 51.5 -61.3 -50.9 1.0 -24.9 22.1 17 35 I A H X S+ 0 0 0 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.806 106.1 53.2 -58.8 -37.6 2.3 -24.4 18.5 18 36 I K H X S+ 0 0 95 -4,-2.3 4,-3.1 1,-0.2 5,-0.3 0.941 107.0 53.5 -58.3 -54.2 6.0 -24.0 19.6 19 37 I K H X S+ 0 0 136 -4,-1.6 4,-0.6 2,-0.2 -1,-0.2 0.787 111.9 43.7 -50.6 -39.7 5.8 -27.2 21.6 20 38 I V H X S+ 0 0 50 -4,-1.2 4,-2.0 2,-0.2 3,-0.5 0.938 113.9 48.5 -77.4 -52.5 4.6 -29.2 18.6 21 39 I I H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.3 -2,-0.2 0.880 110.9 50.6 -54.6 -46.4 7.0 -27.7 16.0 22 40 I L H < S+ 0 0 77 -4,-3.1 -1,-0.3 2,-0.2 -2,-0.2 0.774 107.2 55.9 -65.1 -27.9 10.0 -28.2 18.3 23 41 I Q H < S+ 0 0 154 -4,-0.6 -1,-0.2 -3,-0.5 -2,-0.2 0.951 118.8 31.8 -63.9 -51.2 8.9 -31.8 18.8 24 42 I D H < S+ 0 0 72 -4,-2.0 -21,-0.2 1,-0.2 -2,-0.2 0.584 134.1 28.4 -81.1 -25.5 8.9 -32.4 15.0 25 43 I K >< - 0 0 9 -4,-2.3 3,-2.3 -5,-0.2 -1,-0.2 -0.636 64.5-178.6-144.1 77.9 11.8 -30.0 14.1 26 44 I P T 3 S+ 0 0 100 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.651 84.1 51.1 -52.0 -24.2 14.2 -29.7 17.0 27 45 I E T 3 S+ 0 0 98 2,-0.1 -5,-0.1 20,-0.0 19,-0.0 0.293 80.9 134.0 -96.8 1.2 16.4 -27.1 15.1 28 46 I A < - 0 0 8 -3,-2.3 2,-0.7 -7,-0.2 19,-0.2 -0.251 48.8-147.3 -59.7 139.2 13.5 -24.8 14.2 29 47 I Q E -b 47 0A 118 17,-2.7 19,-2.8 2,-0.0 2,-0.5 -0.970 22.8-145.8-106.8 104.6 13.9 -21.1 14.6 30 48 I I E -b 48 0A 40 -2,-0.7 2,-0.4 17,-0.2 19,-0.2 -0.736 17.0-173.1 -85.7 123.1 10.4 -19.9 15.5 31 49 I I E -b 49 0A 71 17,-2.5 19,-4.0 -2,-0.5 2,-0.6 -0.951 9.2-154.7-117.0 131.6 9.3 -16.4 14.2 32 50 I V E +b 50 0A 66 -2,-0.4 19,-0.2 17,-0.2 17,-0.1 -0.953 21.9 165.7-112.8 111.3 6.0 -14.9 15.3 33 51 I L E -b 51 0A 38 17,-3.0 19,-2.8 -2,-0.6 2,-0.1 -0.920 38.3-106.7-126.2 152.4 4.4 -12.3 13.0 34 52 I P E > -b 52 0A 77 0, 0.0 3,-1.3 0, 0.0 19,-0.2 -0.443 49.2 -94.3 -69.1 145.9 1.0 -10.7 12.7 35 53 I V T 3 S+ 0 0 73 17,-2.3 15,-0.0 1,-0.2 16,-0.0 -0.395 112.4 39.7 -61.1 141.7 -1.2 -11.9 9.8 36 54 I G T 3 S+ 0 0 70 1,-0.3 2,-0.3 -3,-0.1 -1,-0.2 0.374 80.7 142.3 96.2 1.5 -0.8 -9.5 6.8 37 55 I T < - 0 0 58 -3,-1.3 2,-0.6 1,-0.0 -1,-0.3 -0.578 46.4-138.5 -80.1 130.2 3.0 -9.0 7.2 38 56 I I - 0 0 163 -2,-0.3 2,-0.2 0, 0.0 -1,-0.0 -0.814 25.6-164.2 -89.7 117.3 5.1 -8.8 4.1 39 57 I V - 0 0 58 -2,-0.6 2,-0.3 1,-0.1 0, 0.0 -0.554 26.7 -91.3-102.6 166.5 8.4 -10.8 4.5 40 58 I T - 0 0 104 -2,-0.2 2,-1.3 1,-0.1 -1,-0.1 -0.602 38.9-116.5 -77.1 134.4 11.7 -10.8 2.6 41 59 I M S S+ 0 0 192 -2,-0.3 2,-0.5 2,-0.1 -1,-0.1 0.164 72.4 128.3 -63.2 26.9 11.8 -13.4 -0.2 42 60 I E - 0 0 98 -2,-1.3 2,-0.6 23,-0.1 -2,-0.1 -0.713 51.9-141.0 -90.7 127.7 14.6 -15.3 1.5 43 61 I Y + 0 0 158 -2,-0.5 2,-0.5 22,-0.2 -2,-0.1 -0.773 20.3 179.3 -93.1 116.8 14.3 -19.1 2.0 44 62 I R > - 0 0 117 -2,-0.6 3,-1.9 1,-0.1 21,-0.8 -0.927 19.0-158.4-125.1 114.7 15.5 -20.6 5.3 45 63 I I T 3 S+ 0 0 101 -2,-0.5 -1,-0.1 1,-0.3 -17,-0.0 0.723 92.6 49.8 -57.1 -29.8 15.2 -24.4 6.0 46 64 I D T 3 S+ 0 0 38 18,-0.1 -17,-2.7 -18,-0.1 2,-0.4 0.395 93.7 97.8 -93.6 -1.1 15.5 -24.1 9.8 47 65 I R E < -b 29 0A 32 -3,-1.9 18,-2.2 -19,-0.2 2,-0.4 -0.786 47.0-173.5 -97.3 140.4 12.9 -21.3 10.1 48 66 I V E -bC 30 64A 0 -19,-2.8 -17,-2.5 -2,-0.4 2,-0.5 -0.943 10.5-159.7-131.5 108.4 9.2 -21.6 11.1 49 67 I R E -bC 31 63A 48 14,-0.9 14,-0.6 -2,-0.4 2,-0.5 -0.754 3.6-156.6 -87.1 131.0 7.1 -18.4 10.9 50 68 I L E -b 32 0A 0 -19,-4.0 -17,-3.0 -2,-0.5 2,-0.7 -0.938 5.2-152.4-106.2 122.9 3.9 -18.3 12.9 51 69 I F E -b 33 0A 35 -2,-0.5 8,-3.0 9,-0.3 9,-0.7 -0.884 24.1-164.5 -99.9 111.8 1.3 -15.9 11.5 52 70 I V E -bD 34 58A 12 -19,-2.8 -17,-2.3 -2,-0.7 6,-0.2 -0.655 15.5-138.0-105.5 154.6 -0.9 -14.8 14.5 53 71 I D > - 0 0 67 4,-1.8 3,-2.3 -2,-0.2 -1,-0.1 -0.317 50.8 -76.7 -92.9 178.8 -4.2 -13.1 15.1 54 72 I K T 3 S+ 0 0 211 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.628 133.8 46.1 -55.3 -23.8 -5.1 -10.4 17.7 55 73 I L T 3 S- 0 0 133 2,-0.1 -1,-0.3 -42,-0.0 -3,-0.0 0.312 120.3-105.9-104.9 5.6 -5.2 -13.1 20.4 56 74 I D S < S+ 0 0 85 -3,-2.3 -42,-1.1 1,-0.3 2,-0.3 0.832 72.2 141.8 74.3 35.1 -2.0 -14.8 19.4 57 75 I N B -E 13 0B 48 -44,-0.2 -4,-1.8 -43,-0.1 2,-0.5 -0.742 64.1 -95.5-101.9 154.1 -3.6 -17.9 17.9 58 76 I I B -D 52 0A 2 -46,-2.8 -47,-3.7 -49,-0.4 -6,-0.2 -0.649 41.5-179.2 -73.4 121.8 -2.2 -19.4 14.7 59 77 I A + 0 0 46 -8,-3.0 2,-0.3 -2,-0.5 -7,-0.2 0.583 63.2 28.6 -98.0 -19.3 -4.2 -18.0 11.8 60 78 I E S S- 0 0 78 -9,-0.7 -9,-0.3 -51,-0.1 -49,-0.1 -0.929 99.5 -78.3-138.1 161.1 -2.6 -19.8 8.9 61 79 I V - 0 0 37 -2,-0.3 2,-0.1 1,-0.1 -2,-0.0 -0.513 50.1-124.9 -64.7 120.1 -0.8 -23.1 8.4 62 80 I P + 0 0 3 0, 0.0 -56,-2.4 0, 0.0 2,-0.3 -0.371 37.1 177.4 -65.5 141.7 2.7 -22.9 9.7 63 81 I R E -AC 5 49A 122 -14,-0.6 -14,-0.9 -58,-0.2 -58,-0.2 -0.986 31.5 -99.8-148.0 153.7 5.4 -23.8 7.1 64 82 I V E C 0 48A 20 -60,-2.2 -16,-0.2 -2,-0.3 -19,-0.1 -0.434 360.0 360.0 -72.8 145.8 9.2 -24.0 6.8 65 83 I G 0 0 7 -18,-2.2 -16,-0.3 -21,-0.8 -22,-0.2 -0.537 360.0 360.0 142.3 360.0 11.0 -21.2 5.1