==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 27-OCT-03 1R8N . COMPND 2 MOLECULE: KUNITZ TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: DELONIX REGIA; . AUTHOR S.KRAUCHENCO,S.C.PANDO,S.MARANGONI,I.POLIKARPOV . 185 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10077.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 104 56.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 61 33.0 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 . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 21 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 . 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 PARALLEL BRIDGES PER LADDER . 11 2 0 5 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 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 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 S 0 0 118 0, 0.0 73,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 177.9 16.4 21.4 -17.8 2 2 A D - 0 0 89 1,-0.1 2,-0.1 72,-0.0 73,-0.0 0.907 360.0 -28.6 70.3 102.1 13.9 20.3 -15.2 3 3 A A S S- 0 0 76 71,-0.1 2,-0.2 73,-0.0 -1,-0.1 -0.358 105.6 -23.3 69.6-141.6 10.5 21.9 -15.3 4 4 A E - 0 0 95 -2,-0.1 71,-3.7 1,-0.1 2,-0.2 -0.678 65.9-101.0-107.7 160.2 10.0 25.4 -16.7 5 5 A K B -A 74 0A 55 69,-0.3 2,-0.5 -2,-0.2 69,-0.3 -0.479 28.7-129.1 -79.6 149.4 12.3 28.4 -17.2 6 6 A V - 0 0 0 67,-2.9 8,-2.7 8,-0.2 67,-0.4 -0.863 28.5-169.4-100.2 130.5 12.3 31.3 -14.8 7 7 A Y B -B 13 0B 67 -2,-0.5 167,-0.5 6,-0.3 2,-0.1 -0.849 18.4-125.0-119.9 155.7 12.0 34.8 -16.4 8 8 A D > - 0 0 13 4,-3.1 3,-1.7 -2,-0.3 167,-0.2 -0.262 46.3 -88.8 -85.5-178.9 12.4 38.3 -15.2 9 9 A I T 3 S+ 0 0 92 165,-2.4 166,-0.1 1,-0.3 -1,-0.1 0.660 126.7 61.7 -68.2 -13.3 9.7 40.9 -15.7 10 10 A E T 3 S- 0 0 139 164,-0.3 -1,-0.3 2,-0.2 165,-0.1 0.524 119.2-108.2 -87.1 -7.9 11.2 41.9 -19.1 11 11 A G S < S+ 0 0 52 -3,-1.7 -2,-0.1 1,-0.3 -4,-0.0 0.556 79.0 126.7 92.8 8.5 10.6 38.4 -20.4 12 12 A Y - 0 0 155 1,-0.1 -4,-3.1 3,-0.0 -1,-0.3 -0.720 68.1 -95.2 -99.5 150.3 14.3 37.4 -20.3 13 13 A P B -B 7 0B 18 0, 0.0 2,-0.6 0, 0.0 -6,-0.3 -0.279 35.8-116.8 -61.3 147.2 15.6 34.3 -18.6 14 14 A V - 0 0 0 -8,-2.7 59,-2.0 59,-0.3 2,-0.3 -0.788 37.1-149.2 -85.7 120.6 17.0 34.7 -15.1 15 15 A F B > -C 72 0C 79 -2,-0.6 3,-1.4 57,-0.2 48,-0.4 -0.730 14.3-113.0 -98.5 142.0 20.6 33.8 -15.3 16 16 A L T 3 S+ 0 0 11 55,-2.6 55,-0.4 -2,-0.3 48,-0.2 -0.418 104.3 22.1 -63.9 141.3 22.8 32.3 -12.6 17 17 A G T 3 S+ 0 0 45 46,-2.4 -1,-0.2 1,-0.3 2,-0.1 0.158 98.6 112.3 88.5 -22.6 25.4 34.8 -11.5 18 18 A S S < S- 0 0 49 -3,-1.4 45,-0.5 45,-0.1 2,-0.3 -0.469 72.1-103.9 -84.4 159.3 23.5 37.9 -12.7 19 19 A E E +D 62 0D 37 -2,-0.1 2,-0.3 43,-0.1 43,-0.2 -0.626 42.4 170.8 -85.9 138.8 22.1 40.5 -10.4 20 20 A Y E -D 61 0D 5 41,-2.1 41,-2.7 -2,-0.3 2,-0.3 -0.997 29.5-136.0-147.9 142.7 18.3 40.6 -9.7 21 21 A Y E -G 175 0E 35 154,-3.5 154,-2.3 -2,-0.3 2,-0.6 -0.717 19.6-144.8 -90.1 148.2 16.0 42.5 -7.4 22 22 A I E +G 174 0E 1 35,-0.4 12,-0.8 37,-0.3 2,-0.3 -0.959 33.0 168.3-115.8 107.0 13.3 40.2 -5.8 23 23 A V E -GH 173 33E 18 150,-2.0 150,-2.1 -2,-0.6 10,-0.2 -0.798 41.3 -80.7-121.2 164.3 10.2 42.3 -5.5 24 24 A S E -G 172 0E 18 8,-1.3 148,-0.3 -2,-0.3 7,-0.1 -0.376 47.7-123.9 -63.4 133.1 6.5 41.7 -4.7 25 25 A A > - 0 0 4 146,-3.3 3,-2.5 109,-0.2 5,-0.4 -0.320 26.9-104.2 -73.2 160.0 4.5 40.5 -7.7 26 26 A I T 3 S+ 0 0 146 106,-0.4 -1,-0.1 1,-0.3 107,-0.1 0.834 125.5 49.2 -55.3 -34.2 1.4 42.4 -8.9 27 27 A I T 3 S+ 0 0 67 105,-0.3 -1,-0.3 2,-0.1 144,-0.1 0.297 96.2 102.7 -89.1 11.4 -0.8 39.7 -7.3 28 28 A G S < S- 0 0 24 -3,-2.5 3,-0.1 143,-0.1 144,-0.1 0.112 92.4 -95.4 -76.0-162.9 1.2 39.9 -4.1 29 29 A A S S- 0 0 75 1,-0.4 -3,-0.1 142,-0.1 2,-0.1 0.061 72.5 -92.4-106.1 24.1 0.2 41.7 -0.9 30 30 A G S S+ 0 0 38 -5,-0.4 -1,-0.4 1,-0.2 23,-0.1 -0.238 75.6 94.3 94.5 174.9 2.0 45.0 -1.8 31 31 A G - 0 0 13 21,-0.3 21,-0.2 -3,-0.1 -1,-0.2 -0.322 60.3 -94.7 95.5-179.6 5.4 46.4 -1.0 32 32 A G - 0 0 2 19,-2.6 -8,-1.3 1,-0.3 25,-0.3 0.103 55.2 -43.8-111.0-136.3 8.7 46.4 -2.8 33 33 A G B -H 23 0E 0 23,-2.7 18,-3.5 20,-0.3 25,-0.3 -0.063 56.5 -94.3 -90.0-167.8 11.9 44.3 -2.8 34 34 A V E +Mn 50 58F 0 -12,-0.8 25,-2.9 23,-0.6 16,-0.2 -0.772 36.7 162.0-115.8 156.7 14.1 42.7 -0.1 35 35 A R E -M 49 0F 111 14,-2.0 14,-2.8 -2,-0.3 2,-0.1 -0.977 48.4 -78.1-162.3 160.7 17.2 43.7 1.8 36 36 A P E -M 48 0F 25 0, 0.0 2,-0.3 0, 0.0 12,-0.3 -0.437 57.3-172.0 -65.4 142.9 19.1 42.8 4.9 37 37 A G E -M 47 0F 6 10,-3.4 10,-2.1 7,-0.1 9,-0.1 -0.934 28.6 -75.3-139.2 163.4 17.4 44.3 8.0 38 38 A R - 0 0 155 -2,-0.3 2,-0.5 7,-0.2 5,-0.1 -0.242 43.1-134.1 -57.5 136.3 17.8 44.9 11.7 39 39 A T > - 0 0 15 3,-0.3 3,-2.3 5,-0.2 2,-0.6 -0.837 28.3-105.2 -98.0 126.5 17.2 41.9 13.9 40 40 A R T 3 S+ 0 0 165 -2,-0.5 3,-0.1 1,-0.3 -1,-0.1 -0.275 109.6 8.8 -51.1 96.9 15.1 42.4 17.0 41 41 A G T 3 S+ 0 0 80 -2,-0.6 2,-0.3 1,-0.3 -1,-0.3 0.689 109.6 101.2 102.2 23.1 17.7 42.4 19.7 42 42 A S < - 0 0 59 -3,-2.3 -1,-0.3 1,-0.1 -3,-0.3 -0.996 59.5-149.6-141.1 144.6 20.9 42.4 17.6 43 43 A M S S+ 0 0 169 -2,-0.3 -1,-0.1 1,-0.1 46,-0.1 0.752 88.0 72.5 -80.2 -25.0 23.5 45.1 16.6 44 44 A a S S- 0 0 18 45,-0.1 2,-1.3 44,-0.0 -5,-0.2 -0.827 83.2-134.6 -97.9 118.2 24.1 43.2 13.3 45 45 A P + 0 0 26 0, 0.0 -7,-0.2 0, 0.0 45,-0.1 -0.532 48.3 144.4 -72.3 92.8 21.4 43.3 10.7 46 46 A M + 0 0 27 -2,-1.3 62,-1.9 -10,-0.1 2,-0.2 0.199 39.0 95.4-116.6 14.2 21.1 39.7 9.6 47 47 A S E S-MO 37 107F 13 -10,-2.1 -10,-3.4 60,-0.2 2,-0.5 -0.597 70.9-127.1 -97.0 164.2 17.4 39.4 9.0 48 48 A I E -M 36 0F 0 58,-1.0 112,-2.8 112,-0.3 2,-0.3 -0.968 30.6-176.6-116.6 121.6 15.8 39.8 5.5 49 49 A I E -MP 35 159F 18 -14,-2.8 -14,-2.0 -2,-0.5 2,-0.4 -0.839 22.3-127.1-118.6 155.6 13.0 42.3 5.3 50 50 A Q E -M 34 0F 6 108,-3.0 -16,-0.2 107,-0.3 -17,-0.1 -0.830 32.7-109.7-101.0 138.2 10.7 43.4 2.5 51 51 A E - 0 0 32 -18,-3.5 -19,-2.6 -2,-0.4 106,-0.0 -0.382 14.6-142.8 -65.2 139.4 10.3 47.1 1.6 52 52 A Q S S+ 0 0 163 -21,-0.2 2,-0.4 -2,-0.1 -21,-0.3 0.821 84.9 64.8 -71.9 -32.1 7.0 48.7 2.6 53 53 A S S > S- 0 0 39 -22,-0.1 3,-1.6 1,-0.1 -20,-0.3 -0.780 73.2-144.8 -98.4 136.5 7.0 50.8 -0.6 54 54 A D T 3 S+ 0 0 120 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.478 99.0 73.1 -73.4 -0.2 6.8 49.3 -4.1 55 55 A L T 3 S+ 0 0 134 1,-0.1 2,-0.7 -22,-0.0 -1,-0.3 0.641 86.8 71.3 -85.0 -17.5 9.1 52.2 -5.1 56 56 A Q < - 0 0 87 -3,-1.6 -23,-2.7 1,-0.1 -5,-0.2 -0.892 58.0-174.6-105.7 110.2 12.0 50.4 -3.3 57 57 A M - 0 0 57 -2,-0.7 -23,-0.6 -25,-0.3 -35,-0.4 0.486 35.1-142.7 -81.4 -1.6 13.3 47.3 -5.0 58 58 A G B -n 34 0F 26 -25,-0.3 -1,-0.3 -37,-0.1 -23,-0.2 -0.411 42.7 -28.8 79.5-153.2 15.6 46.6 -2.2 59 59 A L - 0 0 42 -25,-2.9 -37,-0.3 -2,-0.1 -25,-0.2 -0.861 67.8-113.9-105.1 137.0 19.1 45.1 -2.5 60 60 A P - 0 0 13 0, 0.0 24,-2.4 0, 0.0 25,-0.4 -0.251 29.1-162.3 -67.1 156.7 20.0 42.9 -5.5 61 61 A V E -DE 20 83D 0 -41,-2.7 -41,-2.1 22,-0.3 2,-0.4 -0.812 9.1-141.1-128.4 168.8 20.9 39.2 -5.1 62 62 A R E -DE 19 82D 71 20,-2.2 20,-1.5 -2,-0.3 2,-0.3 -0.994 14.9-138.6-133.9 141.9 22.6 36.6 -7.3 63 63 A F E - E 0 81D 1 -45,-0.5 -46,-2.4 -48,-0.4 2,-0.3 -0.736 19.6-176.2 -98.3 148.2 21.6 33.0 -7.7 64 64 A S E - E 0 80D 52 16,-2.1 16,-2.2 -2,-0.3 5,-0.1 -0.924 9.8-149.3-138.5 162.3 24.1 30.1 -7.9 65 65 A S - 0 0 24 3,-0.7 14,-0.1 -2,-0.3 3,-0.1 -0.979 20.2-136.4-136.2 148.9 23.7 26.3 -8.4 66 66 A P S S+ 0 0 79 0, 0.0 3,-0.1 0, 0.0 13,-0.1 0.438 106.0 49.1 -81.0 1.1 25.6 23.3 -7.2 67 67 A E S S+ 0 0 166 1,-0.3 2,-0.3 11,-0.2 -3,-0.0 0.674 118.3 17.1-111.8 -24.3 25.4 21.8 -10.7 68 68 A E - 0 0 74 1,-0.1 -3,-0.7 -3,-0.1 -1,-0.3 -0.997 49.9-148.2-151.8 148.1 26.5 24.6 -13.0 69 69 A K S S+ 0 0 193 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.698 89.1 20.1 -86.6 -23.4 28.4 27.9 -12.7 70 70 A Q S S+ 0 0 158 -53,-0.1 2,-0.2 -6,-0.0 -1,-0.1 -0.944 81.3 82.0-142.6 162.4 26.4 29.6 -15.5 71 71 A G S S- 0 0 25 -55,-0.4 -55,-2.6 -2,-0.3 2,-0.2 -0.711 71.0 -45.8 132.9 175.4 23.1 29.1 -17.4 72 72 A K B -C 15 0C 87 -2,-0.2 2,-0.4 -57,-0.2 -57,-0.2 -0.491 54.1-119.0 -80.3 150.2 19.4 29.7 -17.3 73 73 A I - 0 0 2 -59,-2.0 -67,-2.9 -67,-0.4 2,-0.3 -0.774 26.9-165.1 -95.1 135.1 17.4 29.1 -14.2 74 74 A Y B > -A 5 0A 58 -2,-0.4 3,-0.6 -69,-0.3 52,-0.3 -0.869 27.1-100.2-116.2 150.5 14.6 26.5 -14.2 75 75 A T T 3 S+ 0 0 8 -71,-3.7 52,-0.2 -2,-0.3 3,-0.1 -0.189 101.7 24.2 -64.7 159.8 11.9 26.1 -11.7 76 76 A D T 3 S+ 0 0 70 50,-1.7 2,-0.3 1,-0.2 -1,-0.2 0.835 94.4 123.5 52.2 40.8 12.1 23.3 -9.1 77 77 A T S < S- 0 0 32 -3,-0.6 49,-0.4 49,-0.2 -1,-0.2 -0.973 70.0 -90.2-130.2 145.9 15.9 23.2 -9.2 78 78 A E + 0 0 90 -2,-0.3 2,-0.3 47,-0.1 -11,-0.2 -0.270 52.3 168.1 -58.9 130.4 18.4 23.6 -6.4 79 79 A L B -I 124 0E 2 45,-2.2 45,-2.9 -14,-0.1 2,-0.3 -0.967 27.2-152.3-143.3 156.4 19.7 27.1 -5.8 80 80 A E E -E 64 0D 53 -16,-2.2 -16,-2.1 -2,-0.3 2,-0.4 -0.932 20.3-152.3-124.7 149.7 21.7 29.2 -3.3 81 81 A I E +E 63 0D 3 -2,-0.3 14,-3.3 14,-0.3 2,-0.3 -0.957 15.8 173.2-128.8 144.4 21.1 32.9 -2.9 82 82 A E E -EF 62 94D 69 -20,-1.5 -20,-2.2 -2,-0.4 12,-0.2 -0.997 31.1-119.0-148.5 144.6 23.3 35.8 -1.7 83 83 A F E -E 61 0D 1 10,-2.0 -22,-0.3 -2,-0.3 10,-0.2 -0.543 25.9-126.4 -77.8 152.5 22.9 39.6 -1.6 84 84 A V S S+ 0 0 19 -24,-2.4 2,-0.3 -2,-0.2 -23,-0.1 0.602 95.2 38.8 -76.0 -10.8 25.4 41.5 -3.7 85 85 A E S S- 0 0 84 -25,-0.4 -2,-0.1 8,-0.1 -26,-0.0 -0.944 71.3-165.4-133.3 154.6 26.4 43.5 -0.6 86 86 A K - 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