==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE INHIBITOR 02-OCT-95 1CIR . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HORDEUM VULGARE; . AUTHOR B.J.DAVIS,A.R.FERSHT . 63 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4727.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 35 55.6 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 . 0 0.0 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 . 0 0.0 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 17.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 6.3 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 1 0 0 0 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 . 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 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 1 A M 0 0 215 0, 0.0 2,-0.7 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 60.0 -14.4 3.8 -3.3 2 2 A K + 0 0 86 1,-0.2 22,-0.7 2,-0.1 60,-0.0 -0.555 360.0 138.2 -71.6 111.7 -10.6 4.3 -2.9 3 3 A T S S+ 0 0 29 -2,-0.7 61,-0.5 20,-0.1 -1,-0.2 0.269 70.8 36.6-136.3 7.0 -9.1 1.6 -5.2 4 4 A E S S- 0 0 102 59,-0.1 59,-0.1 -3,-0.1 -2,-0.1 0.584 71.7-153.8-131.5 -30.8 -6.2 3.4 -6.9 5 5 A W > + 0 0 6 57,-0.1 3,-0.6 1,-0.1 4,-0.1 0.950 36.5 156.3 51.4 46.3 -4.7 5.8 -4.4 6 6 A P G > + 0 0 62 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.868 69.8 57.5 -73.8 -33.9 -3.6 7.9 -7.4 7 7 A E G 3 S+ 0 0 170 1,-0.3 -2,-0.1 3,-0.0 53,-0.0 0.648 92.0 74.0 -68.7 -11.1 -3.5 10.9 -5.2 8 8 A L G X + 0 0 11 -3,-0.6 3,-2.0 53,-0.1 -1,-0.3 0.561 70.0 123.9 -80.0 -5.1 -1.0 8.9 -3.1 9 9 A V T < S+ 0 0 82 -3,-1.9 49,-0.2 1,-0.3 48,-0.1 -0.175 78.9 12.2 -53.8 149.2 1.6 9.4 -5.9 10 10 A G T 3 S+ 0 0 43 47,-2.3 -1,-0.3 46,-0.2 48,-0.1 0.667 109.3 112.6 58.4 11.7 4.8 11.0 -4.6 11 11 A K < - 0 0 87 -3,-2.0 46,-0.9 46,-0.5 2,-0.3 0.181 67.2-103.6 -91.5-144.3 3.5 10.3 -1.1 12 12 A S > - 0 0 40 44,-0.2 4,-2.3 1,-0.1 44,-0.1 -0.984 25.4-103.5-145.5 157.1 5.0 7.8 1.4 13 13 A V H >>S+ 0 0 25 -2,-0.3 4,-1.6 1,-0.2 5,-0.9 0.867 113.5 72.9 -48.7 -34.3 4.3 4.3 2.7 14 14 A E H >5S+ 0 0 144 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.950 108.5 27.1 -44.6 -75.5 3.0 6.1 5.9 15 15 A E H >>S+ 0 0 97 3,-0.2 4,-2.1 2,-0.2 5,-0.8 0.850 123.5 58.8 -58.7 -32.3 -0.2 7.5 4.3 16 16 A A H X>S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 5,-0.7 0.979 112.9 31.0 -62.5 -80.7 -0.2 4.5 1.9 17 17 A K H X5S+ 0 0 52 -4,-1.6 4,-1.7 3,-0.2 -1,-0.2 0.899 121.5 60.6 -44.2 -39.9 -0.3 1.5 4.2 18 18 A K H <<5S+ 0 0 80 -4,-2.1 3,-2.5 1,-0.2 4,-0.4 0.953 124.1 60.5 -66.1 -49.3 -5.3 4.7 4.4 20 20 A I H 3<S+ 0 0 114 -3,-2.5 5,-1.7 4,-0.2 -2,-0.1 0.425 84.1 113.8-135.4 -81.2 -8.9 -0.3 4.3 23 23 A D T 5S+ 0 0 47 -4,-0.4 3,-0.2 3,-0.1 -20,-0.1 -0.071 93.6 36.9 37.8 -94.8 -10.6 1.9 1.7 24 24 A K T 5S- 0 0 62 -22,-0.7 2,-2.2 1,-0.2 3,-0.2 0.161 139.9 -50.9 -58.5-163.8 -11.9 -1.1 -0.3 25 25 A P T 5S- 0 0 59 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 -0.492 112.0 -48.1 -76.3 82.4 -13.0 -4.0 2.0 26 26 A E T 5S+ 0 0 133 -2,-2.2 2,-0.8 1,-0.2 -4,-0.2 0.947 81.2 176.8 56.9 52.2 -9.7 -4.0 4.0 27 27 A A < - 0 0 0 -5,-1.7 18,-0.2 -3,-0.2 -1,-0.2 -0.760 10.9-168.3 -88.8 112.0 -7.5 -4.0 0.9 28 28 A Q - 0 0 50 -2,-0.8 2,-0.3 -7,-0.1 18,-0.1 -0.069 9.7-129.0 -87.5-166.6 -3.9 -3.8 2.4 29 29 A I - 0 0 1 17,-0.3 2,-0.7 16,-0.1 19,-0.1 -0.998 10.0-123.6-149.9 144.2 -0.6 -3.1 0.6 30 30 A I E -a 48 0A 31 17,-1.7 19,-2.0 -2,-0.3 2,-0.9 -0.759 22.9-152.0 -89.4 115.3 2.8 -4.7 0.3 31 31 A V E +a 49 0A 70 -2,-0.7 19,-0.2 17,-0.1 17,-0.1 -0.742 32.4 153.2 -89.9 109.6 5.6 -2.3 1.4 32 32 A L E -a 50 0A 22 17,-2.3 2,-1.8 -2,-0.9 19,-1.3 -0.979 54.2-118.9-138.9 152.4 8.8 -3.2 -0.5 33 33 A P - 0 0 102 0, 0.0 2,-1.1 0, 0.0 17,-0.1 -0.358 53.5-111.4 -81.3 55.4 12.0 -1.5 -1.7 34 34 A V S S+ 0 0 63 -2,-1.8 18,-0.1 15,-0.2 15,-0.0 -0.231 70.0 141.0 50.4 -91.9 11.3 -2.3 -5.3 35 35 A G - 0 0 52 -2,-1.1 -3,-0.0 -3,-0.1 -1,-0.0 0.106 65.9 -51.2 47.2-174.8 14.2 -4.8 -5.7 36 36 A T - 0 0 118 1,-0.1 2,-0.5 -3,-0.0 0, 0.0 0.021 62.7 -95.8 -76.1-167.1 13.5 -7.9 -7.7 37 37 A I S S- 0 0 108 1,-0.1 -2,-0.1 0, 0.0 -1,-0.1 -0.508 79.4 -61.5-112.4 65.3 10.5 -10.2 -7.2 38 38 A V 0 0 124 -2,-0.5 -1,-0.1 1,-0.2 -3,-0.0 0.978 360.0 360.0 58.5 81.5 12.0 -12.9 -4.9 39 39 A T 0 0 170 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 0.753 360.0 360.0 39.9 360.0 14.7 -14.4 -7.2 40 !* 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 41 41 B E 0 0 219 0, 0.0 2,-0.1 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0-166.3 -9.4 -12.4 -8.8 42 42 B Y - 0 0 136 22,-0.0 2,-1.1 0, 0.0 0, 0.0 -0.436 360.0 -48.6-136.2-148.1 -11.2 -10.9 -5.8 43 43 B R - 0 0 146 -2,-0.1 21,-0.1 21,-0.1 20,-0.0 -0.264 65.4-173.2 -89.4 51.7 -10.6 -8.1 -3.2 44 44 B I - 0 0 54 -2,-1.1 0, 0.0 1,-0.2 0, 0.0 -0.062 21.5-139.6 -42.5 145.6 -7.1 -9.2 -2.5 45 45 B D S S+ 0 0 67 -18,-0.2 2,-0.3 -16,-0.0 -1,-0.2 -0.222 71.9 77.6-107.7 46.4 -5.8 -7.1 0.4 46 46 B R - 0 0 142 -19,-0.1 2,-0.3 17,-0.1 -17,-0.3 -0.998 49.5-176.3-150.2 150.1 -2.2 -6.5 -0.9 47 47 B V - 0 0 14 -2,-0.3 -17,-1.7 14,-0.1 2,-1.6 -0.943 40.2-107.1-151.3 126.5 -0.6 -4.2 -3.5 48 48 B R E -a 30 0A 100 -2,-0.3 2,-1.5 -19,-0.1 -17,-0.1 -0.234 41.4-175.9 -53.3 87.9 3.0 -4.1 -4.8 49 49 B L E -a 31 0A 0 -19,-2.0 -17,-2.3 -2,-1.6 -15,-0.2 -0.644 6.1-169.8 -91.3 87.3 3.8 -0.8 -3.0 50 50 B F E -a 32 0A 50 -2,-1.5 9,-0.5 -19,-0.2 8,-0.3 -0.438 6.1-153.2 -72.6 148.4 7.3 -0.2 -4.3 51 51 B V - 0 0 20 -19,-1.3 6,-0.1 6,-0.2 -39,-0.1 -0.807 5.5-130.8-122.4 166.5 9.2 2.6 -2.6 52 52 B D > - 0 0 55 -2,-0.3 3,-0.6 -18,-0.1 -1,-0.1 0.053 49.4 -74.4 -93.5-151.3 12.1 4.9 -3.6 53 53 B K T 3 S+ 0 0 190 1,-0.2 -2,-0.0 3,-0.1 -1,-0.0 0.936 135.6 31.0 -75.6 -46.5 15.3 5.7 -1.7 54 54 B L T 3 S- 0 0 129 2,-0.1 -1,-0.2 -42,-0.0 0, 0.0 -0.122 127.4 -91.9-101.6 36.8 13.5 8.0 0.8 55 55 B D < + 0 0 82 -3,-0.6 2,-0.6 1,-0.2 -42,-0.2 0.985 68.5 162.6 52.8 67.1 10.2 6.0 0.7 56 56 B N - 0 0 61 -44,-0.1 -44,-0.2 -43,-0.1 -46,-0.2 -0.765 44.3-126.7-120.0 86.0 8.6 8.2 -2.0 57 57 B I + 0 0 0 -46,-0.9 -47,-2.3 -2,-0.6 -46,-0.5 0.058 42.0 165.0 -31.9 87.1 5.7 6.2 -3.5 58 58 B A + 0 0 80 -8,-0.3 2,-0.4 -49,-0.2 -1,-0.2 0.527 63.1 58.7 -89.4 -4.6 6.8 6.5 -7.1 59 59 B Q S S- 0 0 65 -9,-0.5 -1,-0.1 -51,-0.1 -7,-0.0 -0.980 82.7-133.4-125.9 133.2 4.4 3.7 -8.0 60 60 B V - 0 0 26 -2,-0.4 2,-0.1 -11,-0.1 -55,-0.1 -0.749 15.9-145.5 -90.8 131.2 0.6 3.9 -7.4 61 61 B P + 0 0 0 0, 0.0 -53,-0.1 0, 0.0 -14,-0.1 -0.422 22.4 170.1 -83.8 161.7 -1.1 0.8 -5.8 62 62 B R - 0 0 120 -2,-0.1 -57,-0.1 -57,-0.0 -15,-0.1 0.504 21.0-158.7-140.6 -49.1 -4.7 -0.1 -6.9 63 63 B V 0 0 14 1,-0.2 -19,-0.1 -59,-0.1 -59,-0.1 0.466 360.0 360.0 76.0 -3.1 -5.8 -3.5 -5.5 64 64 B G 0 0 103 -61,-0.5 -1,-0.2 -21,-0.1 -21,-0.1 -0.877 360.0 360.0-100.4 360.0 -8.4 -3.6 -8.3