==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 19-AUG-00 1FMZ . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSOPHOCARPUS TETRAGONOLOBUS; . AUTHOR J.K.DATTAGUPTA,C.CHAKRABARTI,S.RAVICHANDRAN,J.DASGUPTA,S.GHO . 179 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10144.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 104 58.1 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 . 65 36.3 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 . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 17 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 1 0.6 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+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 . 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 . 8 3 1 2 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 2 A E 0 0 167 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 173.3 28.0 -50.6 22.7 2 3 A F - 0 0 155 1,-0.1 0, 0.0 2,-0.1 0, 0.0 -0.902 360.0-178.8-127.2 138.9 26.0 -48.5 20.2 3 4 A D - 0 0 109 -2,-0.4 70,-0.9 70,-0.0 71,-0.4 0.677 35.2-151.7 -94.1 -25.5 25.4 -48.2 16.4 4 5 A D - 0 0 44 68,-0.2 69,-1.5 69,-0.1 3,-0.1 0.931 19.5-152.0 49.9 64.2 23.0 -45.2 17.0 5 6 A D B -A 72 0A 32 67,-0.2 -1,-0.1 1,-0.1 2,-0.1 -0.156 20.8 -89.2 -68.3 159.6 20.9 -45.8 13.9 6 7 A L - 0 0 2 65,-2.7 8,-2.5 8,-0.2 2,-0.4 -0.432 42.0-148.2 -64.8 140.0 19.1 -43.2 11.9 7 8 A V B -B 13 0B 14 6,-0.3 167,-0.4 -3,-0.1 6,-0.2 -0.940 7.8-132.1-114.1 137.8 15.5 -42.6 13.1 8 9 A D > - 0 0 4 4,-3.7 3,-1.6 -2,-0.4 122,-0.4 -0.102 35.2 -92.1 -79.8 178.7 12.5 -41.6 10.9 9 10 A A T 3 S+ 0 0 26 165,-3.0 166,-0.1 1,-0.3 -1,-0.1 0.629 124.3 51.2 -64.7 -22.6 10.0 -38.9 11.6 10 11 A E T 3 S- 0 0 131 164,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.132 124.0 -97.9-100.7 8.2 7.6 -41.2 13.4 11 12 A G S < S+ 0 0 49 -3,-1.6 2,-0.3 1,-0.3 -2,-0.1 0.474 83.8 125.7 89.9 9.2 10.2 -42.6 15.7 12 13 A N - 0 0 101 1,-0.1 -4,-3.7 -5,-0.0 -1,-0.3 -0.741 69.4 -97.4-101.9 143.4 11.0 -45.8 13.8 13 14 A L B -B 7 0B 67 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.3 -0.273 43.9-107.9 -54.6 137.8 14.5 -46.8 12.7 14 15 A V - 0 0 0 -8,-2.5 57,-0.6 57,-0.2 2,-0.4 -0.516 33.3-127.3 -62.1 129.6 15.2 -45.9 9.1 15 16 A E B > -C 70 0C 108 -2,-0.3 3,-2.3 55,-0.2 47,-0.3 -0.635 21.3-117.6 -85.1 129.3 15.3 -49.0 7.0 16 17 A K T 3 S+ 0 0 35 53,-3.1 47,-0.2 -2,-0.4 3,-0.1 -0.501 103.3 14.4 -66.2 128.0 18.4 -49.5 4.9 17 18 A G T 3 S+ 0 0 33 45,-3.3 -1,-0.3 1,-0.3 46,-0.2 0.389 103.2 132.0 86.6 -5.0 17.4 -49.4 1.2 18 19 A G < - 0 0 11 -3,-2.3 44,-2.1 44,-0.5 2,-0.4 -0.327 58.8-112.0 -83.0 162.3 14.0 -48.0 2.2 19 20 A T E +D 61 0D 26 42,-0.2 158,-2.5 158,-0.2 2,-0.3 -0.802 39.1 168.7-103.9 126.8 12.2 -45.0 0.6 20 21 A Y E -DE 60 176D 1 40,-2.8 40,-2.8 -2,-0.4 2,-0.4 -0.966 35.9-119.4-131.7 155.0 11.6 -41.8 2.5 21 22 A Y E - E 0 175D 20 154,-3.0 154,-2.1 -2,-0.3 2,-0.9 -0.783 26.1-141.0 -90.4 134.5 10.5 -38.2 1.9 22 23 A L E + E 0 174D 0 36,-0.4 152,-0.2 -2,-0.4 36,-0.1 -0.838 33.3 176.1-101.9 92.9 13.3 -35.7 2.9 23 24 A L E - E 0 173D 31 150,-2.0 150,-2.2 -2,-0.9 9,-0.1 -0.663 33.4-102.7-103.0 146.2 11.3 -32.9 4.5 24 25 A P E - E 0 172D 13 0, 0.0 148,-0.2 0, 0.0 6,-0.1 -0.435 20.6-133.7 -60.1 142.4 12.5 -29.7 6.2 25 26 A H S S+ 0 0 61 146,-2.0 2,-0.6 107,-0.1 147,-0.1 0.955 97.9 64.8 -59.1 -45.3 12.4 -29.7 10.0 26 27 A I S > S- 0 0 77 145,-0.3 3,-2.3 1,-0.2 4,-0.1 -0.670 81.6-146.8 -86.4 122.3 10.8 -26.2 9.9 27 28 A W G > S+ 0 0 234 -2,-0.6 3,-0.8 1,-0.3 -1,-0.2 0.851 94.1 55.6 -54.8 -40.8 7.4 -26.6 8.3 28 29 A A G 3 S+ 0 0 71 1,-0.2 -1,-0.3 -3,-0.1 25,-0.1 0.486 86.1 81.5 -74.6 -5.4 7.6 -23.2 6.6 29 30 A H G < S- 0 0 106 -3,-2.3 2,-0.3 1,-0.2 -1,-0.2 0.306 104.5 -88.0 -90.0 12.3 10.8 -23.8 4.7 30 31 A G < - 0 0 3 -3,-0.8 -1,-0.2 -4,-0.1 2,-0.1 -0.832 46.7 -77.5 119.2-166.7 9.4 -25.7 1.8 31 32 A G - 0 0 1 19,-2.5 25,-0.2 1,-0.3 22,-0.1 -0.168 60.5 -44.5-116.5-149.8 8.5 -29.3 1.0 32 33 A G - 0 0 0 23,-1.5 18,-2.7 20,-0.3 -1,-0.3 0.126 67.2 -74.4 -79.1-170.9 10.4 -32.4 -0.1 33 34 A I E +F 49 0D 1 23,-0.5 25,-3.9 25,-0.4 16,-0.2 -0.644 55.3 148.6 -92.9 143.5 13.1 -33.0 -2.7 34 35 A E E -F 48 0D 57 14,-3.2 14,-2.5 -2,-0.3 2,-0.3 -0.786 38.0 -94.1-148.6-162.5 12.5 -33.1 -6.4 35 36 A T E -F 47 0D 40 -2,-0.2 2,-0.3 12,-0.2 12,-0.2 -0.878 25.7-173.5-124.0 162.0 14.3 -32.3 -9.6 36 37 A A E -F 46 0D 15 10,-2.1 10,-2.3 -2,-0.3 2,-0.7 -0.986 28.7-120.5-146.1 156.2 14.6 -29.3 -12.0 37 38 A K + 0 0 120 -2,-0.3 2,-0.3 7,-0.3 -2,-0.0 -0.863 45.5 171.4 -96.2 106.6 16.3 -28.6 -15.4 38 39 A T > - 0 0 8 -2,-0.7 3,-2.2 5,-0.3 5,-0.2 -0.774 41.2 -12.2-116.4 170.4 18.8 -25.8 -14.9 39 40 A G T 3 S- 0 0 68 -2,-0.3 -2,-0.0 1,-0.3 0, 0.0 -0.105 124.9 -23.3 44.3-132.9 21.5 -24.1 -16.9 40 41 A N T 3 S+ 0 0 175 2,-0.0 -1,-0.3 0, 0.0 -3,-0.0 0.214 95.3 137.3 -91.6 10.5 22.4 -26.0 -20.1 41 42 A E < - 0 0 31 -3,-2.2 5,-0.0 1,-0.1 -4,-0.0 -0.391 54.1-140.4 -58.6 143.3 21.2 -29.4 -18.8 42 43 A P S S- 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.536 80.8 -3.5 -79.0 -12.9 19.2 -31.3 -21.4 43 44 A a S S- 0 0 16 -5,-0.2 2,-1.2 -7,-0.1 -5,-0.3 -0.945 107.1 -48.1-168.2 173.1 16.7 -32.5 -18.8 44 45 A P + 0 0 45 0, 0.0 -7,-0.3 0, 0.0 44,-0.1 -0.456 69.3 137.2 -62.1 102.3 16.0 -32.3 -15.1 45 46 A L + 0 0 13 -2,-1.2 61,-2.6 -9,-0.6 2,-0.5 0.361 40.9 97.9-125.6 -2.4 19.4 -33.2 -13.5 46 47 A T E -FG 36 105D 2 -10,-2.3 -10,-2.1 59,-0.2 2,-0.5 -0.803 68.1-138.4 -91.3 127.9 19.5 -30.6 -10.7 47 48 A V E +F 35 0D 0 57,-1.9 115,-2.5 -2,-0.5 2,-0.3 -0.773 36.6 163.0 -85.7 127.0 18.3 -31.8 -7.3 48 49 A V E -FH 34 161D 3 -14,-2.5 -14,-3.2 -2,-0.5 2,-0.4 -0.916 40.2-107.3-136.3 170.4 16.2 -29.2 -5.5 49 50 A R E -FH 33 160D 14 111,-2.4 111,-0.6 -2,-0.3 -16,-0.2 -0.801 39.4-116.9 -98.1 128.6 13.7 -28.6 -2.7 50 51 A S - 0 0 0 -18,-2.7 -19,-2.5 -2,-0.4 -1,-0.0 -0.437 11.2-142.2 -56.1 140.0 10.0 -28.0 -3.7 51 52 A P S S+ 0 0 60 0, 0.0 2,-1.0 0, 0.0 -1,-0.1 0.537 76.5 100.2 -82.1 -12.5 8.7 -24.5 -2.8 52 53 A N > - 0 0 85 1,-0.2 3,-2.6 -20,-0.1 -20,-0.3 -0.686 60.6-160.4 -81.4 106.8 5.4 -26.1 -1.9 53 54 A E T 3 S+ 0 0 108 -2,-1.0 -1,-0.2 1,-0.3 -24,-0.1 0.634 93.6 53.8 -63.0 -18.3 5.2 -26.6 1.9 54 55 A V T 3 S+ 0 0 129 -23,-0.0 2,-0.3 -3,-0.0 -1,-0.3 0.670 87.9 98.9 -87.5 -13.3 2.5 -29.1 1.4 55 56 A S < - 0 0 36 -3,-2.6 -23,-1.5 1,-0.2 -5,-0.1 -0.502 54.4-164.1 -84.0 132.8 4.6 -31.2 -1.0 56 57 A K - 0 0 103 -2,-0.3 -23,-0.5 1,-0.2 -34,-0.3 0.508 37.5-149.7 -86.4 -3.9 6.3 -34.3 0.4 57 58 A G - 0 0 15 -25,-0.3 -1,-0.2 -5,-0.1 -23,-0.2 -0.244 41.6 -22.3 68.0-157.2 8.4 -34.2 -2.8 58 59 A E - 0 0 67 -25,-3.9 -36,-0.4 -36,-0.1 -25,-0.4 -0.612 67.4-105.8 -87.3 156.3 9.8 -37.4 -4.2 59 60 A P - 0 0 24 0, 0.0 23,-2.2 0, 0.0 24,-0.5 -0.420 40.4-155.9 -72.8 133.0 10.3 -40.7 -2.4 60 61 A I E -DI 20 81D 0 -40,-2.8 -40,-2.8 21,-0.2 2,-0.3 -0.979 9.7-136.3-120.9 131.5 14.1 -41.1 -1.9 61 62 A R E -DI 19 80D 92 19,-3.4 19,-2.1 -2,-0.4 2,-0.6 -0.669 16.0-159.1 -81.7 135.1 15.9 -44.4 -1.3 62 63 A I E + I 0 79D 0 -44,-2.1 -45,-3.3 -2,-0.3 -44,-0.5 -0.970 16.7 175.0-116.9 111.8 18.5 -44.2 1.4 63 64 A S E - I 0 78D 28 15,-2.4 15,-2.5 -2,-0.6 2,-0.1 -0.970 16.1-154.1-125.0 135.1 21.2 -46.9 1.1 64 65 A S E - I 0 77D 12 -2,-0.4 13,-0.2 13,-0.2 7,-0.0 -0.376 34.0-109.3 -91.9 171.7 24.3 -47.5 3.2 65 66 A Q S S+ 0 0 109 11,-0.9 2,-0.1 -2,-0.1 12,-0.1 0.662 97.1 77.5 -74.6 -13.5 27.4 -49.2 2.1 66 67 A F S S- 0 0 102 1,-0.1 -2,-0.2 2,-0.0 9,-0.0 -0.376 81.8-126.4 -90.3 172.2 26.6 -52.1 4.4 67 68 A L + 0 0 177 -2,-0.1 -1,-0.1 2,-0.0 -51,-0.0 0.474 66.2 127.1 -92.1 -8.9 24.1 -55.0 4.3 68 69 A S - 0 0 51 1,-0.1 -4,-0.2 2,-0.1 -52,-0.1 -0.026 67.9-125.4 -50.7 160.4 22.5 -54.2 7.6 69 70 A L S S+ 0 0 136 -54,-0.1 -53,-3.1 -52,-0.0 2,-0.2 0.773 94.8 34.1 -76.0 -32.0 18.7 -53.8 7.9 70 71 A F B S-C 15 0C 75 -55,-0.3 -55,-0.2 -53,-0.1 -6,-0.1 -0.581 87.0-109.0-112.1-176.3 19.2 -50.3 9.5 71 72 A I - 0 0 0 -57,-0.6 -65,-2.7 -65,-0.3 -57,-0.2 -0.875 17.4-138.8-127.6 107.4 21.7 -47.5 9.1 72 73 A P B > -A 5 0A 18 0, 0.0 3,-2.6 0, 0.0 -67,-0.2 -0.391 26.5-125.7 -54.8 138.6 24.3 -46.6 11.7 73 74 A R T 3 S+ 0 0 92 -69,-1.5 48,-0.2 -70,-0.9 -69,-0.1 0.627 109.8 57.2 -71.7 -14.8 24.3 -42.8 11.8 74 75 A G T 3 S+ 0 0 48 -71,-0.4 -1,-0.3 46,-0.1 2,-0.2 0.359 87.4 111.3 -92.0 5.8 28.1 -42.7 11.2 75 76 A S S < S- 0 0 6 -3,-2.6 46,-0.4 1,-0.1 2,-0.1 -0.484 72.4-120.4 -79.3 141.8 27.5 -44.7 7.9 76 77 A L - 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