==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE INHIBITOR 10-SEP-91 3CI2 . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HORDEUM VULGARE; . AUTHOR F.M.POULSEN . 63 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3820.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 40 63.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 6.3 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 . 10 15.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 14.3 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 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 PARALLEL BRIDGES PER LADDER . 2 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 21 A K 0 0 137 0, 0.0 21,-0.0 0, 0.0 60,-0.0 0.000 360.0 360.0 360.0 56.1 -9.4 -30.9 6.8 2 22 A T + 0 0 73 59,-0.1 60,-2.6 60,-0.1 2,-0.3 -0.114 360.0 65.5-103.0 35.0 -6.9 -28.1 6.4 3 23 A E B -A 61 0A 65 58,-0.3 58,-0.3 59,-0.1 56,-0.0 -0.990 62.9-154.2-154.8 151.6 -9.6 -25.6 7.3 4 24 A W + 0 0 0 56,-2.1 3,-0.2 -2,-0.3 15,-0.1 -0.600 33.5 141.9-139.5 81.0 -11.8 -24.6 10.4 5 25 A P > + 0 0 66 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.827 69.0 72.5 -81.4 -34.7 -15.2 -22.9 9.9 6 26 A E T 3 S+ 0 0 102 1,-0.3 -2,-0.1 53,-0.0 53,-0.0 0.715 100.1 51.0 -56.8 -17.6 -17.0 -24.8 12.8 7 27 A L T > S+ 0 0 0 -3,-0.2 3,-0.7 53,-0.1 -1,-0.3 0.177 79.2 127.4-107.1 17.6 -14.9 -22.6 15.1 8 28 A V T < + 0 0 60 -3,-2.3 49,-0.2 1,-0.2 3,-0.1 -0.134 63.9 36.2 -66.0 169.1 -15.6 -19.0 13.7 9 29 A G T 3 S+ 0 0 66 47,-2.3 2,-0.3 1,-0.2 -1,-0.2 0.703 100.3 103.8 58.4 18.2 -16.8 -16.2 16.1 10 30 A K S < S- 0 0 66 -3,-0.7 46,-3.2 46,-0.1 -1,-0.2 -0.853 75.6-105.5-121.1 157.4 -14.6 -17.7 18.8 11 31 A S B > -B 55 0B 37 -2,-0.3 4,-2.1 44,-0.3 3,-0.5 -0.477 40.1 -93.8 -89.0 159.7 -11.2 -16.4 20.0 12 32 A V H > S+ 0 0 10 42,-2.6 4,-3.4 1,-0.2 5,-0.2 0.780 118.0 50.9 -40.0 -54.2 -8.0 -17.9 19.3 13 33 A E H > S+ 0 0 119 1,-0.2 4,-3.2 2,-0.2 -1,-0.2 0.956 110.4 52.3 -55.3 -47.9 -7.4 -20.3 22.2 14 34 A E H > S+ 0 0 61 -3,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.940 114.2 44.7 -51.0 -47.1 -10.9 -21.8 21.7 15 35 A A H X S+ 0 0 0 -4,-2.1 4,-3.2 2,-0.2 5,-0.3 0.957 110.1 52.1 -64.8 -47.8 -9.8 -22.3 18.1 16 36 A K H X S+ 0 0 31 -4,-3.4 4,-3.5 1,-0.2 5,-0.3 0.962 108.9 54.2 -49.3 -50.6 -6.4 -23.7 18.9 17 37 A K H X S+ 0 0 142 -4,-3.2 4,-1.5 -5,-0.2 -1,-0.2 0.912 113.1 40.6 -48.6 -55.3 -8.2 -26.1 21.1 18 38 A V H X S+ 0 0 25 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.957 116.0 48.7 -59.9 -54.3 -10.5 -27.2 18.3 19 39 A I H X S+ 0 0 0 -4,-3.2 4,-3.4 1,-0.3 7,-0.2 0.937 109.0 51.7 -57.3 -50.0 -7.8 -27.4 15.6 20 40 A L H < S+ 0 0 69 -4,-3.5 -1,-0.3 -5,-0.3 -2,-0.2 0.883 107.3 56.3 -57.3 -36.4 -5.4 -29.3 17.8 21 41 A Q H < S+ 0 0 153 -4,-1.5 -2,-0.2 -5,-0.3 -1,-0.2 0.940 113.7 40.1 -58.8 -44.7 -8.4 -31.7 18.3 22 42 A D H < S+ 0 0 56 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.911 134.8 17.5 -70.7 -48.4 -8.7 -32.1 14.5 23 43 A K S >< S- 0 0 32 -4,-3.4 3,-3.4 -5,-0.2 -1,-0.2 -0.551 77.9-157.4-127.4 68.3 -4.9 -32.3 13.6 24 44 A P T 3 S+ 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.530 88.3 49.1 -14.7 -43.5 -3.2 -33.0 17.0 25 45 A E T 3 S+ 0 0 116 -3,-0.1 2,-0.5 2,-0.1 -5,-0.1 0.478 70.6 135.8 -87.0 -5.3 0.2 -31.6 15.9 26 46 A A < - 0 0 3 -3,-3.4 2,-1.7 -7,-0.2 19,-0.2 -0.196 44.4-155.0 -46.6 96.9 -1.0 -28.2 14.4 27 47 A Q - 0 0 108 17,-2.1 2,-0.7 -2,-0.5 -1,-0.1 -0.605 24.8-159.1 -77.8 93.3 1.6 -25.8 15.9 28 48 A I + 0 0 15 -2,-1.7 2,-0.3 17,-0.2 17,-0.1 -0.681 20.3 179.4 -93.1 114.4 -0.8 -22.8 15.7 29 49 A I - 0 0 85 -2,-0.7 19,-1.1 -13,-0.0 2,-0.2 -0.757 24.4-126.2-102.3 149.8 0.3 -19.2 15.7 30 50 A V E -c 48 0C 63 -2,-0.3 19,-0.2 17,-0.2 17,-0.1 -0.645 19.7-168.8 -99.9 155.6 -2.1 -16.2 15.5 31 51 A L E -c 49 0C 37 17,-2.6 19,-2.5 -2,-0.2 2,-0.6 -0.992 28.4-113.1-142.4 132.2 -2.2 -13.4 13.0 32 52 A P E > -c 50 0C 69 0, 0.0 3,-2.5 0, 0.0 19,-0.2 -0.540 48.2-101.1 -72.0 114.0 -4.3 -10.0 13.0 33 53 A V T 3 S+ 0 0 40 17,-3.7 3,-0.1 -2,-0.6 16,-0.0 0.001 109.7 35.6 -41.6 123.2 -6.8 -10.1 10.1 34 54 A G T 3 S+ 0 0 52 -3,-0.1 2,-3.1 1,-0.0 -1,-0.3 -0.240 81.9 111.0 119.5 -37.9 -5.7 -8.1 7.2 35 55 A T < - 0 0 67 -3,-2.5 -2,-0.1 1,-0.0 -1,-0.0 -0.378 64.5-157.1 -60.0 66.2 -2.0 -9.0 7.8 36 56 A I - 0 0 136 -2,-3.1 2,-0.1 1,-0.1 -3,-0.0 -0.177 16.6-177.4 -55.5 148.0 -2.1 -11.0 4.5 37 57 A V - 0 0 44 1,-0.2 2,-0.1 3,-0.0 -1,-0.1 -0.155 16.5 -29.1-123.0-147.8 0.5 -13.7 4.3 38 58 A T - 0 0 72 -2,-0.1 -1,-0.2 1,-0.1 0, 0.0 -0.322 27.2-134.2 -87.5 155.3 2.2 -16.5 2.2 39 59 A M S S+ 0 0 176 -2,-0.1 -1,-0.1 2,-0.1 24,-0.0 -0.141 70.9 128.3 -93.9 34.7 1.5 -19.1 -0.5 40 60 A E - 0 0 64 2,-0.0 -3,-0.0 1,-0.0 0, 0.0 0.024 67.0-126.1 -82.0-176.1 3.4 -21.7 1.7 41 61 A Y + 0 0 160 22,-0.2 2,-2.6 3,-0.0 3,-0.3 -0.446 40.4 157.7-131.6 56.4 2.8 -25.2 3.1 42 62 A R > + 0 0 125 1,-0.2 3,-2.6 20,-0.2 5,-0.1 -0.391 5.6 164.4 -89.0 67.3 3.4 -24.6 6.8 43 63 A I T 3 + 0 0 61 -2,-2.6 -1,-0.2 1,-0.3 -16,-0.1 0.726 64.4 78.6 -53.2 -26.4 1.3 -27.6 7.6 44 64 A D T 3 S+ 0 0 46 -3,-0.3 -17,-2.1 -18,-0.1 -1,-0.3 0.540 100.0 50.1 -60.9 -7.2 3.0 -27.3 10.9 45 65 A R < - 0 0 45 -3,-2.6 2,-0.8 -19,-0.2 -17,-0.2 -0.953 64.0-144.4-139.5 151.6 0.4 -24.5 11.5 46 66 A V - 0 0 0 -2,-0.3 16,-0.3 -19,-0.1 17,-0.1 -0.815 37.7-138.3-115.1 92.2 -3.3 -23.3 11.3 47 67 A R - 0 0 23 -2,-0.8 14,-1.9 15,-0.7 2,-0.7 -0.252 17.4-156.4 -48.6 123.2 -2.8 -19.8 10.3 48 68 A L E -c 30 0C 0 -19,-1.1 -17,-2.6 12,-0.2 2,-1.0 -0.775 13.3-171.0-115.2 84.0 -5.3 -17.9 12.3 49 69 A F E +c 31 0C 3 -2,-0.7 9,-1.3 -19,-0.2 8,-0.2 -0.677 26.5 166.3 -73.3 108.4 -6.4 -14.6 10.9 50 70 A V E -c 32 0C 5 -19,-2.5 -17,-3.7 -2,-1.0 6,-0.2 -0.577 32.2-104.0-113.5 174.8 -8.3 -13.3 13.9 51 71 A D > - 0 0 39 4,-2.2 3,-0.7 -19,-0.2 -1,-0.2 0.176 48.4 -75.2 -88.7-146.9 -9.6 -9.7 14.5 52 72 A K T 3 S+ 0 0 161 1,-0.2 -1,-0.1 -20,-0.1 -2,-0.0 0.419 134.2 44.6 -90.6 0.3 -8.3 -7.0 16.8 53 73 A L T 3 S- 0 0 114 2,-0.2 -1,-0.2 0, 0.0 -2,-0.1 -0.387 121.6-103.0-139.1 47.8 -9.7 -8.7 19.8 54 74 A D S < S+ 0 0 65 -3,-0.7 -42,-2.6 1,-0.1 2,-0.3 0.545 76.7 134.0 35.7 27.3 -8.5 -12.3 18.8 55 75 A N B -B 11 0B 48 -44,-0.3 -4,-2.2 -43,-0.1 2,-1.7 -0.716 69.8 -90.1-100.9 151.7 -11.9 -13.6 17.5 56 76 A I + 0 0 6 -46,-3.2 -47,-2.3 -2,-0.3 -6,-0.2 -0.456 54.9 158.7 -78.7 93.7 -12.2 -15.5 14.3 57 77 A A + 0 0 60 -2,-1.7 2,-0.3 -8,-0.2 -1,-0.2 0.704 69.3 31.7 -73.2 -42.1 -12.9 -12.9 11.9 58 78 A Q S S- 0 0 69 -9,-1.3 -49,-0.1 -3,-0.2 -7,-0.1 -0.834 100.7 -97.1-117.6 156.1 -11.9 -14.9 8.8 59 79 A V - 0 0 39 -2,-0.3 -10,-0.1 -51,-0.1 -2,-0.1 -0.679 48.8-133.3 -76.3 136.5 -12.3 -18.7 8.6 60 80 A P + 0 0 0 0, 0.0 -56,-2.1 0, 0.0 2,-0.3 -0.271 28.5 177.4 -81.5 169.6 -8.8 -20.1 9.6 61 81 A R B -A 3 0A 88 -14,-1.9 -14,-0.7 -58,-0.3 -58,-0.3 -0.971 23.0-117.8-163.7 172.4 -6.9 -22.8 7.7 62 82 A V 0 0 5 -60,-2.6 -15,-0.7 -16,-0.3 -1,-0.2 0.742 360.0 360.0 -82.6-111.4 -3.6 -24.8 7.7 63 83 A G 0 0 35 -22,-0.2 -22,-0.2 -17,-0.1 -18,-0.2 -0.576 360.0 360.0-175.6 360.0 -0.9 -25.0 5.0