==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 03-AUG-07 2JTO . COMPND 2 MOLECULE: CARBOXYPEPTIDASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: RHIPICEPHALUS BURSA; . AUTHOR D.PANTOJA-UCEDA,F.J.BLANCO . 75 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5553.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 40 53.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 18.7 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 . 5 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.7 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 2 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 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 2 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 N 0 0 126 0, 0.0 25,-0.2 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 133.9 -14.7 -2.0 11.3 2 2 A E > + 0 0 103 22,-0.6 4,-1.4 23,-0.4 5,-0.2 0.779 360.0 68.3-110.1 -33.0 -13.9 -5.1 9.3 3 3 A a H >>>S+ 0 0 0 21,-0.3 5,-2.3 1,-0.2 3,-1.2 0.948 105.2 43.6 -49.6 -58.3 -11.3 -3.8 6.8 4 4 A V H 345S+ 0 0 101 22,-0.4 3,-0.4 1,-0.3 -1,-0.2 0.819 107.0 63.2 -57.6 -31.2 -8.7 -3.2 9.5 5 5 A S H 345S+ 0 0 98 1,-0.3 -1,-0.3 -4,-0.2 -2,-0.2 0.779 111.4 36.5 -66.7 -29.4 -9.7 -6.7 10.9 6 6 A K H <<5S- 0 0 118 -4,-1.4 -1,-0.3 -3,-1.2 -2,-0.2 0.505 121.2-107.0 -96.7 -9.5 -8.5 -8.3 7.7 7 7 A G T <5 + 0 0 52 -4,-0.9 -3,-0.2 -3,-0.4 2,-0.1 0.797 67.0 151.2 84.2 34.4 -5.5 -5.9 7.3 8 8 A F < - 0 0 31 -5,-2.3 2,-0.5 -6,-0.2 -1,-0.2 -0.417 42.6-119.8 -87.6 170.5 -7.0 -3.8 4.4 9 9 A G E -A 32 0A 18 23,-1.6 23,-2.6 -2,-0.1 2,-0.4 -0.951 17.4-133.0-118.7 123.9 -6.3 -0.1 3.5 10 10 A b E +A 31 0A 59 -2,-0.5 21,-0.2 21,-0.2 17,-0.0 -0.645 37.0 162.2 -74.3 131.6 -9.0 2.5 3.4 11 11 A L E -A 30 0A 57 19,-2.1 19,-1.1 -2,-0.4 18,-0.3 -0.935 43.6 -87.9-144.7 160.7 -8.9 4.7 0.2 12 12 A P >> - 0 0 65 0, 0.0 4,-3.2 0, 0.0 3,-0.9 -0.532 36.8-121.8 -67.1 137.7 -11.2 7.1 -1.8 13 13 A Q T 34 S+ 0 0 91 1,-0.3 8,-0.1 -2,-0.2 5,-0.1 0.668 116.0 58.6 -52.1 -23.2 -13.4 5.4 -4.4 14 14 A S T 34 S+ 0 0 122 3,-0.1 -1,-0.3 1,-0.1 4,-0.1 0.871 113.0 35.0 -70.4 -46.4 -11.6 7.7 -6.9 15 15 A D T <4 S+ 0 0 110 -3,-0.9 -2,-0.2 2,-0.1 -1,-0.1 0.897 111.9 70.9 -72.9 -41.2 -8.1 6.4 -5.9 16 16 A c S < S- 0 0 2 -4,-3.2 5,-0.1 1,-0.1 -1,-0.1 -0.622 89.1-122.6 -85.4 124.4 -9.3 2.8 -5.4 17 17 A P >> - 0 0 57 0, 0.0 4,-1.8 0, 0.0 3,-1.4 -0.282 21.2-116.4 -62.7 145.7 -10.4 0.9 -8.6 18 18 A Q T 34 S+ 0 0 166 1,-0.3 -2,-0.1 2,-0.2 -4,-0.0 0.688 118.3 57.2 -52.9 -21.3 -14.0 -0.4 -8.8 19 19 A E T 34 S+ 0 0 157 1,-0.1 -1,-0.3 14,-0.0 -3,-0.0 0.774 108.8 42.6 -79.7 -34.1 -12.3 -3.9 -8.9 20 20 A A T <4 S+ 0 0 1 -3,-1.4 13,-0.3 2,-0.1 2,-0.2 0.710 84.5 114.0 -84.6 -25.1 -10.4 -3.4 -5.6 21 21 A R < - 0 0 99 -4,-1.8 11,-0.2 11,-0.2 2,-0.1 -0.330 54.9-162.3 -49.2 111.4 -13.5 -1.8 -3.9 22 22 A L B -B 31 0A 39 9,-2.2 9,-0.6 -2,-0.2 3,-0.2 -0.466 25.8-131.6 -93.8 174.7 -14.3 -4.3 -1.2 23 23 A S + 0 0 130 1,-0.2 -2,-0.1 -2,-0.1 -1,-0.1 0.006 69.3 117.5-115.1 25.2 -17.5 -4.8 0.9 24 24 A Y - 0 0 81 7,-0.1 -22,-0.6 -22,-0.1 -21,-0.3 0.594 66.3-146.1 -67.9 -11.7 -15.8 -5.1 4.3 25 25 A G + 0 0 63 -3,-0.2 -23,-0.4 -23,-0.1 -2,-0.1 0.930 64.9 99.1 45.0 80.4 -17.7 -1.9 5.4 26 26 A G + 0 0 32 -25,-0.2 -22,-0.4 -24,-0.1 2,-0.3 0.269 52.2 98.8 177.6 27.7 -15.2 -0.2 7.7 27 27 A b S S- 0 0 27 2,-0.1 4,-0.1 -24,-0.1 -1,-0.1 -0.909 82.6-102.4-125.9 159.3 -13.4 2.6 5.8 28 28 A S S S- 0 0 112 -2,-0.3 3,-0.1 2,-0.2 -1,-0.0 0.806 109.1 -25.7 -43.2 -43.6 -13.8 6.4 5.5 29 29 A T S S+ 0 0 73 1,-0.4 2,-0.3 -18,-0.3 -2,-0.1 0.454 129.9 0.7-137.8 -61.8 -15.4 5.9 2.1 30 30 A V E -A 11 0A 14 -19,-1.1 -19,-2.1 -4,-0.1 2,-0.4 -0.975 63.7-120.4-138.6 151.6 -14.3 2.6 0.4 31 31 A a E -AB 10 22A 3 -9,-0.6 -9,-2.2 -2,-0.3 2,-0.4 -0.826 26.7-152.9 -90.8 134.1 -12.0 -0.3 1.3 32 32 A c E -A 9 0A 1 -23,-2.6 -23,-1.6 -2,-0.4 2,-1.0 -0.863 17.9-120.2-108.8 141.3 -9.1 -1.0 -1.1 33 33 A D >> - 0 0 22 -2,-0.4 4,-2.4 -13,-0.3 3,-0.6 -0.671 20.9-171.8 -81.3 103.2 -7.4 -4.3 -1.6 34 34 A L H 3> S+ 0 0 44 -2,-1.0 4,-0.8 1,-0.2 -1,-0.2 0.856 87.2 59.8 -63.6 -32.7 -3.7 -4.0 -0.7 35 35 A S H 34 S+ 0 0 114 1,-0.2 -1,-0.2 2,-0.1 4,-0.2 0.847 113.1 38.0 -64.9 -29.6 -3.1 -7.5 -2.1 36 36 A K H <4 S+ 0 0 131 -3,-0.6 -2,-0.2 2,-0.2 -1,-0.2 0.803 131.2 28.0 -86.7 -36.1 -4.4 -6.3 -5.5 37 37 A L H < S- 0 0 86 -4,-2.4 2,-0.2 1,-0.2 -3,-0.2 0.925 130.0 -43.9 -88.4 -65.3 -2.8 -2.8 -5.4 38 38 A T < - 0 0 37 -4,-0.8 3,-0.2 -5,-0.3 -1,-0.2 -0.862 31.0-160.5-173.1 139.5 0.3 -3.2 -3.2 39 39 A G > + 0 0 14 -2,-0.2 4,-2.3 -4,-0.2 6,-0.2 -0.030 49.0 129.5-114.0 29.5 1.3 -4.8 0.1 40 40 A d T 4>S+ 0 0 7 1,-0.2 5,-1.4 2,-0.2 -1,-0.2 0.884 82.7 43.4 -50.9 -38.4 4.4 -2.7 0.8 41 41 A K T >45S+ 0 0 130 -3,-0.2 3,-1.9 3,-0.2 4,-0.3 0.927 109.8 53.2 -72.2 -49.3 2.9 -2.1 4.3 42 42 A G T 345S+ 0 0 73 1,-0.3 -2,-0.2 2,-0.2 -1,-0.2 0.822 105.8 55.3 -58.7 -35.0 1.8 -5.7 5.0 43 43 A K T 3<5S- 0 0 130 -4,-2.3 -1,-0.3 1,-0.0 32,-0.2 0.118 131.0 -94.9 -80.1 14.8 5.3 -7.0 4.2 44 44 A G T < 5S+ 0 0 19 -3,-1.9 29,-1.8 1,-0.2 31,-0.5 0.899 83.2 134.8 71.1 45.1 6.7 -4.6 6.9 45 45 A G E < -C 72 0B 8 -5,-1.4 2,-0.3 -4,-0.3 27,-0.3 -0.841 32.9-170.4-124.4 159.7 7.5 -1.8 4.5 46 46 A E E -C 71 0B 98 25,-2.9 25,-2.0 -2,-0.3 2,-0.3 -0.992 36.1 -87.8-147.5 153.6 7.1 2.0 4.4 47 47 A e E -C 70 0B 48 -2,-0.3 23,-0.2 23,-0.2 14,-0.0 -0.453 47.5-174.7 -64.3 124.3 7.5 5.0 2.0 48 48 A N E -C 69 0B 12 21,-2.4 21,-2.6 -2,-0.3 2,-0.1 -0.907 25.7-109.2-122.6 148.0 11.0 6.4 2.1 49 49 A P E > -C 68 0B 58 0, 0.0 3,-2.0 0, 0.0 19,-0.2 -0.444 29.5-115.3 -69.2 153.2 12.6 9.4 0.4 50 50 A L T 3 S+ 0 0 90 17,-0.6 4,-0.1 1,-0.3 18,-0.1 0.710 117.2 63.9 -60.1 -22.1 15.1 8.9 -2.5 51 51 A D T 3 S+ 0 0 161 2,-0.1 2,-0.5 0, 0.0 -1,-0.3 0.618 87.9 86.7 -74.7 -18.6 17.7 10.6 -0.2 52 52 A R S < S- 0 0 135 -3,-2.0 2,-0.5 17,-0.1 -4,-0.1 -0.767 81.6-129.3 -87.3 127.7 17.2 7.6 2.2 53 53 A Q + 0 0 186 -2,-0.5 2,-0.3 2,-0.0 -2,-0.1 -0.620 55.3 116.3 -76.0 119.4 19.4 4.5 1.5 54 54 A f - 0 0 36 -2,-0.5 2,-0.7 -4,-0.1 19,-0.1 -0.958 67.5 -85.4-165.7 176.1 17.3 1.3 1.5 55 55 A K + 0 0 149 17,-0.4 17,-1.0 -2,-0.3 2,-0.4 -0.892 45.1 179.6 -96.9 110.4 16.1 -1.6 -0.8 56 56 A E B -D 71 0B 50 -2,-0.7 2,-0.3 15,-0.2 15,-0.2 -0.882 20.3-134.8-111.0 138.1 13.0 -0.6 -2.7 57 57 A L > - 0 0 90 13,-0.6 4,-3.0 -2,-0.4 13,-0.3 -0.708 17.5-124.7 -89.2 153.2 11.2 -3.0 -5.2 58 58 A Q H > S+ 0 0 170 -2,-0.3 4,-0.6 1,-0.2 -1,-0.1 0.855 114.5 44.3 -63.9 -36.3 10.1 -1.8 -8.6 59 59 A A H 4 S+ 0 0 76 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.783 116.3 46.8 -77.9 -30.1 6.5 -3.0 -7.9 60 60 A E H >> S+ 0 0 19 1,-0.2 3,-1.3 2,-0.2 4,-0.7 0.832 99.4 66.4 -81.2 -33.6 6.6 -1.4 -4.3 61 61 A S H 3X S+ 0 0 25 -4,-3.0 4,-2.1 1,-0.3 3,-0.3 0.823 91.5 66.4 -56.3 -31.5 8.0 1.9 -5.5 62 62 A A H 3< S+ 0 0 76 -4,-0.6 -1,-0.3 1,-0.2 -2,-0.2 0.852 89.1 66.6 -55.1 -40.1 4.7 2.5 -7.3 63 63 A S H <4 S+ 0 0 48 -3,-1.3 -1,-0.2 -4,-0.4 -2,-0.2 0.903 109.7 33.8 -48.0 -58.6 2.9 2.6 -3.9 64 64 A e H < S- 0 0 27 -4,-0.7 -1,-0.2 -3,-0.3 2,-0.2 0.922 109.8-145.2 -64.4 -49.6 4.6 5.9 -2.9 65 65 A G >< - 0 0 29 -4,-2.1 3,-1.5 3,-0.2 -1,-0.2 -0.648 41.3 -9.9 115.1-169.7 4.7 7.2 -6.5 66 66 A K T 3 S+ 0 0 219 1,-0.2 3,-0.1 -2,-0.2 -4,-0.0 -0.460 128.7 22.9 -64.9 136.7 7.1 9.4 -8.5 67 67 A G T 3 S+ 0 0 54 1,-0.3 -17,-0.6 -2,-0.2 2,-0.3 0.475 114.0 82.2 83.1 5.3 9.9 11.0 -6.5 68 68 A Q E < -C 49 0B 85 -3,-1.5 2,-0.4 -7,-0.2 -1,-0.3 -0.908 60.6-151.5-136.9 161.1 9.6 8.4 -3.7 69 69 A K E -C 48 0B 82 -21,-2.6 -21,-2.4 -2,-0.3 2,-0.8 -0.984 19.3-130.3-138.5 121.4 10.8 4.8 -3.0 70 70 A d E -C 47 0B 4 -2,-0.4 -13,-0.6 -13,-0.3 2,-0.3 -0.635 30.6-164.6 -73.8 106.9 9.1 2.1 -0.9 71 71 A f E -CD 46 56B 1 -25,-2.0 -25,-2.9 -2,-0.8 2,-0.3 -0.668 2.7-157.1 -91.2 151.8 11.7 0.8 1.5 72 72 A V E -C 45 0B 40 -17,-1.0 -17,-0.4 -2,-0.3 -27,-0.2 -0.966 4.7-164.4-127.8 145.5 11.3 -2.5 3.5 73 73 A W - 0 0 112 -29,-1.8 2,-0.9 -2,-0.3 -19,-0.0 -0.571 45.1 -85.9-113.7 179.9 13.0 -3.7 6.8 74 74 A L 0 0 161 1,-0.2 -30,-0.1 -2,-0.2 -29,-0.1 -0.160 360.0 360.0 -76.4 34.7 13.3 -7.0 8.6 75 75 A H 0 0 189 -2,-0.9 -1,-0.2 -31,-0.5 -31,-0.1 -0.072 360.0 360.0-112.9 360.0 9.9 -6.4 10.3