==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 10-FEB-05 1YTP . COMPND 2 MOLECULE: PROTEINASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: NICOTIANA ALATA; . AUTHOR H.J.SCHIRRA,R.R.RENDA,M.A.ANDERSON,D.J.CRAIK . 53 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3772.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 29 54.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 20.8 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 1.9 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 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 1 1.9 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 D 0 0 153 0, 0.0 47,-0.6 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0-173.3 -0.9 10.6 7.6 2 2 A R B -A 47 0A 183 45,-0.2 2,-0.4 2,-0.0 45,-0.3 -0.554 360.0-169.1 -78.8 138.9 2.4 9.2 6.4 3 3 A I - 0 0 63 43,-1.3 2,-0.7 -2,-0.2 -1,-0.0 -0.990 17.0-146.0-134.8 130.5 2.8 5.4 6.3 4 4 A A + 0 0 84 -2,-0.4 2,-0.2 37,-0.1 42,-0.1 -0.824 55.8 97.6 -94.3 115.0 5.9 3.4 5.7 5 5 A T - 0 0 15 -2,-0.7 37,-3.0 37,-0.4 2,-0.3 -0.852 56.3-115.6-166.5-158.6 5.0 0.2 3.8 6 6 A N > - 0 0 8 -2,-0.2 4,-2.5 35,-0.2 31,-0.1 -0.942 39.4 -89.9-155.2 167.7 4.9 -1.4 0.4 7 7 A a T 4 S+ 0 0 37 -2,-0.3 21,-2.8 1,-0.2 22,-0.2 0.867 125.3 45.3 -51.3 -43.5 2.3 -2.8 -2.1 8 8 A b T 4 S+ 0 0 16 19,-0.2 -1,-0.2 1,-0.2 29,-0.1 0.911 118.0 41.0 -69.2 -45.4 2.5 -6.3 -0.6 9 9 A A T 4 S+ 0 0 28 28,-0.3 -2,-0.2 27,-0.2 -1,-0.2 0.708 94.2 107.1 -76.1 -22.1 2.3 -5.2 3.1 10 10 A G S < S- 0 0 0 -4,-2.5 19,-1.0 1,-0.1 2,-0.1 -0.273 82.5-101.8 -60.5 142.9 -0.4 -2.5 2.2 11 11 A T B > -d 29 0B 85 17,-0.1 3,-1.6 1,-0.1 16,-1.0 -0.431 44.9 -98.3 -67.1 135.1 -3.9 -3.2 3.4 12 12 A K B 3 S+e 27 0C 84 17,-0.5 16,-0.2 1,-0.3 -1,-0.1 -0.278 110.4 17.4 -55.4 131.6 -6.2 -4.4 0.6 13 13 A G T 3 S+ 0 0 23 14,-0.8 2,-0.4 1,-0.3 -1,-0.3 -0.079 96.4 116.4 95.4 -34.4 -8.2 -1.6 -0.8 14 14 A c < - 0 0 0 -3,-1.6 13,-2.6 36,-0.1 2,-0.7 -0.551 57.3-149.5 -71.4 123.4 -5.9 1.0 0.7 15 15 A K E -BC 26 49A 83 34,-2.1 34,-3.3 -2,-0.4 2,-0.4 -0.868 7.8-154.4-101.8 115.2 -4.3 3.0 -2.1 16 16 A Y E -BC 25 48A 7 9,-2.8 8,-2.0 -2,-0.7 9,-1.9 -0.726 11.1-168.8 -92.5 135.9 -0.8 4.3 -1.3 17 17 A F E -BC 23 47A 48 30,-3.6 30,-2.2 -2,-0.4 29,-1.6 -0.823 17.1-117.4-120.4 159.4 0.5 7.3 -3.0 18 18 A S > - 0 0 0 4,-2.6 3,-1.3 -2,-0.3 27,-0.2 -0.437 27.4-109.8 -91.9 168.8 4.0 8.9 -3.2 19 19 A D T 3 S+ 0 0 117 25,-0.3 -1,-0.1 1,-0.3 26,-0.1 0.819 117.3 67.2 -64.4 -31.7 5.2 12.3 -2.1 20 20 A D T 3 S- 0 0 84 24,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.705 118.0-113.2 -63.1 -19.2 5.5 13.2 -5.7 21 21 A G S < S+ 0 0 48 -3,-1.3 2,-0.2 1,-0.4 -2,-0.1 0.366 76.0 125.7 101.9 -4.0 1.7 13.0 -5.9 22 22 A T - 0 0 83 1,-0.1 -4,-2.6 -5,-0.0 -1,-0.4 -0.616 69.2-103.5 -89.4 148.2 1.5 10.0 -8.2 23 23 A F E -B 17 0A 101 -2,-0.2 -6,-0.2 -6,-0.2 3,-0.1 -0.531 35.8-176.8 -70.6 128.5 -0.5 6.9 -7.3 24 24 A V E - 0 0 32 -8,-2.0 2,-0.3 -2,-0.3 -7,-0.2 0.929 48.2 -60.2 -90.5 -65.7 1.9 4.1 -6.2 25 25 A a E -B 16 0A 18 -9,-1.9 -9,-2.8 -19,-0.0 2,-0.2 -0.919 38.6-109.5-178.6 154.9 -0.3 1.0 -5.5 26 26 A E E -B 15 0A 73 -11,-0.3 -11,-0.3 -2,-0.3 2,-0.2 -0.632 53.1 -86.0 -92.9 153.4 -3.1 -0.4 -3.5 27 27 A G B -e 12 0C 0 -13,-2.6 -14,-0.8 -16,-1.0 -19,-0.2 -0.417 31.1-157.5 -62.5 123.5 -2.4 -3.0 -0.8 28 28 A E + 0 0 85 -21,-2.8 2,-2.4 -2,-0.2 -1,-0.2 0.059 49.7 131.3 -90.3 26.5 -2.4 -6.5 -2.4 29 29 A S B -d 11 0B 36 -19,-1.0 -17,-0.5 -22,-0.2 -1,-0.1 -0.399 38.4-176.8 -78.2 64.2 -3.2 -8.1 0.9 30 30 A D > - 0 0 56 -2,-2.4 3,-0.7 1,-0.1 -2,-0.1 -0.470 26.1-142.9 -67.1 128.2 -6.0 -10.2 -0.5 31 31 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.681 96.2 67.0 -65.6 -19.6 -7.8 -12.2 2.2 32 32 A R T 3 S+ 0 0 207 1,-0.1 -3,-0.0 2,-0.0 -2,-0.0 0.871 104.8 41.6 -70.5 -37.6 -8.2 -15.1 -0.2 33 33 A N S < S- 0 0 62 -3,-0.7 2,-0.2 2,-0.0 -1,-0.1 -0.939 91.7-113.9-116.7 133.3 -4.4 -15.8 -0.4 34 34 A P + 0 0 132 0, 0.0 2,-0.3 0, 0.0 -4,-0.1 -0.429 51.8 151.7 -64.3 126.6 -2.0 -15.7 2.6 35 35 A K + 0 0 77 -2,-0.2 2,-0.2 -6,-0.1 -2,-0.0 -0.981 16.8 162.3-159.1 146.4 0.5 -12.9 2.3 36 36 A A + 0 0 62 -2,-0.3 -27,-0.2 1,-0.0 -28,-0.1 -0.805 8.3 174.5-168.8 122.8 2.6 -10.6 4.4 37 37 A b + 0 0 42 -2,-0.2 2,-0.9 -29,-0.1 3,-0.4 -0.292 25.0 143.4-128.9 51.9 5.6 -8.4 3.6 38 38 A P + 0 0 100 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.114 58.8 83.3 -82.3 40.6 6.4 -6.4 6.8 39 39 A R S S+ 0 0 202 -2,-0.9 2,-0.3 1,-0.1 -34,-0.0 -0.093 89.9 39.8-132.1 32.2 10.1 -6.7 6.1 40 40 A N - 0 0 103 -3,-0.4 2,-0.4 -36,-0.1 -1,-0.1 -0.924 58.0-154.8-174.4 152.0 10.5 -3.8 3.6 41 41 A A - 0 0 51 -2,-0.3 -35,-0.2 -3,-0.1 -37,-0.1 -0.985 21.0-130.0-141.4 125.7 9.3 -0.3 3.0 42 42 A D > - 0 0 45 -37,-3.0 3,-2.0 -2,-0.4 -37,-0.4 -0.622 13.1-140.4 -78.6 126.7 9.2 1.5 -0.4 43 43 A P T 3 S+ 0 0 132 0, 0.0 -1,-0.1 0, 0.0 -37,-0.0 0.761 102.4 53.4 -56.2 -29.3 10.9 4.9 -0.3 44 44 A R T 3 S+ 0 0 91 -26,-0.1 2,-1.4 -25,-0.1 -25,-0.3 0.501 78.9 105.9 -88.2 -1.8 8.1 6.4 -2.5 45 45 A I < + 0 0 10 -3,-2.0 -27,-0.2 -40,-0.2 -40,-0.2 -0.626 36.0 153.6 -79.2 94.7 5.3 5.2 -0.1 46 46 A A - 0 0 22 -29,-1.6 -43,-1.3 -2,-1.4 2,-0.3 0.880 62.9 -16.8 -89.3 -45.4 4.4 8.5 1.5 47 47 A Y E -AC 2 17A 97 -30,-2.2 -30,-3.6 -45,-0.3 2,-0.4 -0.986 55.9-142.7-157.6 159.9 0.8 7.9 2.4 48 48 A G E - C 0 16A 15 -47,-0.6 2,-1.3 -32,-0.3 -32,-0.3 -0.989 14.4-136.3-137.7 131.8 -2.1 5.6 1.8 49 49 A I E - C 0 15A 101 -34,-3.3 -34,-2.1 -2,-0.4 -33,-0.0 -0.686 32.2-170.5 -84.4 93.6 -5.8 6.2 1.5 50 50 A c - 0 0 46 -2,-1.3 2,-0.1 -36,-0.3 -36,-0.1 -0.679 26.3-107.7 -88.7 139.5 -7.2 3.3 3.5 51 51 A P - 0 0 75 0, 0.0 -37,-0.1 0, 0.0 -1,-0.1 -0.418 16.9-156.3 -67.7 136.5 -11.0 2.6 3.4 52 52 A L 0 0 174 1,-0.3 -2,-0.0 -2,-0.1 0, 0.0 0.821 360.0 360.0 -79.9 -33.6 -12.9 3.4 6.6 53 53 A A 0 0 157 0, 0.0 -1,-0.3 0, 0.0 0, 0.0 -0.932 360.0 360.0-167.5 360.0 -15.6 0.9 5.8