==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 24-OCT-05 2BEA . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSOPHOCARPUS TETRAGONOLOBUS; . AUTHOR J.K.DATTAGUPTA,U.SEN,J.DASGUPTA,S.KHAMRUI . 340 4 4 2 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17820.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 207 60.9 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 . 122 35.9 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 . 5 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 1 0.3 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 . 39 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 . 14 7 2 6 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 2 0 0 2 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 6 A D 0 0 82 0, 0.0 2,-0.2 0, 0.0 69,-0.0 0.000 360.0 360.0 360.0 155.4 8.3 14.6 7.1 2 7 A L - 0 0 6 65,-2.4 8,-1.7 8,-0.2 2,-0.4 -0.481 360.0-158.0 -75.5 145.0 7.2 12.8 3.9 3 8 A V B -A 9 0A 17 6,-0.3 164,-0.4 -2,-0.2 6,-0.2 -0.951 5.3-139.6-126.9 143.7 7.9 14.3 0.4 4 9 A D > - 0 0 6 4,-3.2 3,-2.1 -2,-0.4 122,-0.3 -0.292 41.3 -83.7 -93.3-179.9 6.3 13.7 -2.9 5 10 A A T 3 S+ 0 0 34 162,-3.7 163,-0.1 1,-0.3 -1,-0.1 0.599 127.7 53.2 -60.7 -12.7 7.7 13.3 -6.4 6 11 A E T 3 S- 0 0 124 161,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.177 120.5-103.1-107.9 15.5 7.8 17.1 -6.8 7 12 A G S < S+ 0 0 51 -3,-2.1 2,-0.2 1,-0.3 -2,-0.1 0.527 82.8 123.3 78.1 5.3 9.7 17.8 -3.6 8 13 A N S S- 0 0 94 1,-0.1 -4,-3.2 3,-0.0 -1,-0.3 -0.565 70.5 -89.4 -97.3 163.7 6.7 19.0 -1.7 9 14 A L B -A 3 0A 71 -6,-0.2 2,-0.4 -2,-0.2 -6,-0.3 -0.429 44.0-111.0 -70.5 143.3 5.3 17.7 1.6 10 15 A V - 0 0 1 -8,-1.7 57,-0.6 57,-0.2 2,-0.4 -0.633 32.7-124.3 -76.1 126.1 2.8 14.9 1.3 11 16 A E B > -B 66 0B 110 -2,-0.4 3,-1.7 55,-0.1 47,-0.3 -0.585 23.7-118.4 -74.6 128.0 -0.7 16.1 2.3 12 17 A G T 3 S+ 0 0 27 53,-2.6 47,-0.2 -2,-0.4 3,-0.1 -0.474 100.1 12.4 -66.8 130.1 -2.3 14.1 5.1 13 18 A G T 3 S+ 0 0 22 45,-2.9 -1,-0.3 1,-0.3 46,-0.2 0.336 104.8 129.4 86.5 -8.5 -5.5 12.5 4.0 14 19 A G < - 0 0 11 -3,-1.7 44,-2.3 44,-0.5 2,-0.4 -0.271 59.9-111.1 -78.1 164.4 -4.6 13.4 0.4 15 20 A T E +C 57 0C 25 42,-0.2 155,-3.0 155,-0.1 2,-0.3 -0.799 35.5 172.0-103.2 137.8 -4.5 11.1 -2.6 16 21 A Y E -CD 56 169C 0 40,-3.0 40,-3.9 -2,-0.4 2,-0.5 -0.985 33.1-125.5-141.6 149.7 -1.3 10.0 -4.4 17 22 A Y E - D 0 168C 25 151,-2.7 151,-2.1 -2,-0.3 2,-1.1 -0.828 27.5-137.8 -91.3 134.2 -0.4 7.5 -7.1 18 23 A L E - D 0 167C 0 -2,-0.5 149,-0.2 36,-0.5 11,-0.2 -0.767 32.5-175.7 -98.0 93.1 2.3 5.2 -5.8 19 24 A L E - D 0 166C 14 147,-1.9 147,-2.7 -2,-1.1 9,-0.1 -0.582 26.0-109.8 -93.8 151.6 4.7 5.0 -8.7 20 25 A P - 0 0 5 0, 0.0 145,-0.2 0, 0.0 3,-0.2 -0.151 24.2-123.9 -67.1 167.9 7.8 2.9 -9.2 21 26 A H S S+ 0 0 53 143,-0.3 2,-0.5 1,-0.3 144,-0.1 0.959 103.0 38.7 -73.5 -56.3 11.2 4.7 -9.3 22 27 A I S > S- 0 0 89 1,-0.1 3,-1.2 142,-0.1 -1,-0.3 -0.840 77.6-146.1-102.0 122.0 11.8 3.2 -12.7 23 28 A W G > S+ 0 0 132 -2,-0.5 3,-0.7 1,-0.2 -1,-0.1 0.876 84.5 72.4 -48.1 -56.7 9.0 2.8 -15.3 24 29 A A G 3 S+ 0 0 77 1,-0.3 -1,-0.2 26,-0.0 25,-0.1 0.553 89.2 61.8 -45.2 -17.0 10.0 -0.4 -17.1 25 30 A H G < S- 0 0 92 -3,-1.2 -1,-0.3 1,-0.4 -2,-0.1 -0.205 120.0 -71.3-107.7 47.6 9.1 -2.7 -14.2 26 31 A G < - 0 0 0 -3,-0.7 -1,-0.4 21,-0.2 23,-0.2 -0.223 48.4 -96.5 99.7 173.6 5.4 -1.7 -14.2 27 32 A G - 0 0 0 19,-2.0 25,-0.2 1,-0.3 22,-0.1 0.145 57.5 -31.3-107.1-139.8 3.1 1.1 -13.2 28 33 A G - 0 0 0 23,-0.7 18,-4.1 20,-0.3 2,-0.3 -0.026 69.4 -76.7 -77.5-178.3 0.9 2.2 -10.3 29 34 A I E +G 45 0D 1 23,-0.4 25,-3.4 25,-0.3 16,-0.3 -0.604 55.3 157.9 -84.0 138.3 -1.0 0.3 -7.6 30 35 A E E -G 44 0D 57 14,-3.7 14,-2.4 -2,-0.3 2,-0.3 -0.689 36.3-101.4-140.2-167.7 -4.3 -1.3 -8.5 31 36 A T E -G 43 0D 30 12,-0.2 2,-0.3 -2,-0.2 12,-0.2 -0.793 31.5-169.3-119.8 164.3 -6.6 -4.1 -7.3 32 37 A A E -G 42 0D 9 10,-1.0 10,-2.4 -2,-0.3 9,-1.1 -0.996 25.5-121.4-155.2 151.7 -7.1 -7.6 -8.7 33 38 A K + 0 0 141 -2,-0.3 2,-0.3 7,-0.3 3,-0.0 -0.863 46.1 154.6 -97.9 120.4 -9.4 -10.6 -8.5 34 39 A T > - 0 0 10 -2,-0.6 3,-1.4 5,-0.4 5,-0.2 -0.906 47.1 -4.6-137.9 164.5 -7.4 -13.6 -7.4 35 40 A G T 3 S- 0 0 66 -2,-0.3 2,-0.2 1,-0.2 -2,-0.0 -0.081 123.4 -21.8 50.3-144.8 -8.3 -16.9 -5.6 36 41 A N T 3 S+ 0 0 172 2,-0.0 -1,-0.2 -3,-0.0 -3,-0.0 -0.119 97.5 129.7 -90.9 37.6 -11.8 -17.3 -4.3 37 42 A E < - 0 0 30 -3,-1.4 5,-0.0 -2,-0.2 4,-0.0 -0.758 53.2-149.1 -94.4 135.3 -12.6 -13.5 -4.2 38 43 A P S S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.313 82.0 11.0 -84.4 13.0 -15.8 -12.2 -5.8 39 44 A a S S- 0 0 15 -5,-0.2 2,-1.1 -7,-0.1 -5,-0.4 -0.978 107.6 -54.3-174.0 168.0 -14.0 -9.0 -6.6 40 45 A P + 0 0 47 0, 0.0 -7,-0.3 0, 0.0 44,-0.1 -0.401 65.6 142.3 -61.4 97.1 -10.7 -7.2 -6.7 41 46 A L + 0 0 7 -9,-1.1 61,-1.7 -2,-1.1 2,-0.6 0.391 44.8 90.6-114.4 -3.5 -9.4 -7.7 -3.1 42 47 A T E S-GH 32 101D 2 -10,-2.4 -10,-1.0 59,-0.2 2,-0.5 -0.850 71.6-139.4 -99.5 119.8 -5.8 -8.2 -4.0 43 48 A V E +G 31 0D 0 57,-1.9 112,-2.2 -2,-0.6 2,-0.3 -0.649 36.8 163.5 -79.9 126.6 -3.6 -5.1 -4.1 44 49 A V E -GI 30 154D 7 -14,-2.4 -14,-3.7 -2,-0.5 2,-0.5 -0.856 41.4-107.7-138.5 171.3 -1.2 -5.2 -7.0 45 50 A R E -GI 29 153D 14 108,-2.0 108,-0.5 -2,-0.3 -16,-0.3 -0.870 46.9-107.0-101.4 133.6 1.1 -3.2 -9.2 46 51 A S - 0 0 0 -18,-4.1 -19,-2.0 -2,-0.5 -1,-0.0 -0.303 14.0-140.4 -60.6 142.8 -0.1 -2.5 -12.7 47 52 A P S S+ 0 0 62 0, 0.0 2,-0.6 0, 0.0 -21,-0.2 0.800 82.0 92.4 -72.4 -28.7 1.6 -4.5 -15.5 48 53 A N - 0 0 88 1,-0.2 3,-0.5 -22,-0.1 -20,-0.3 -0.573 62.3-162.0 -73.5 110.7 1.5 -1.3 -17.6 49 54 A E S S+ 0 0 89 -2,-0.6 -1,-0.2 1,-0.2 -24,-0.1 0.748 87.7 61.2 -62.0 -27.9 4.7 0.7 -17.2 50 55 A V S S+ 0 0 127 -26,-0.1 -1,-0.2 -23,-0.1 -26,-0.0 0.883 89.3 96.1 -64.5 -46.5 2.9 3.7 -18.7 51 56 A S - 0 0 28 -3,-0.5 -23,-0.7 1,-0.1 -5,-0.1 -0.003 59.6-150.3 -66.6 155.2 0.2 4.1 -16.0 52 57 A K - 0 0 89 1,-0.2 -23,-0.4 -25,-0.2 -34,-0.2 0.721 38.7-160.5 -87.6 -28.7 -0.6 6.0 -12.9 53 58 A G - 0 0 19 -25,-0.3 -23,-0.2 -36,-0.1 -1,-0.2 -0.356 44.7 -17.1 76.9-161.7 -2.8 3.3 -11.3 54 59 A E - 0 0 52 -25,-3.4 -36,-0.5 -36,-0.1 2,-0.4 -0.534 68.3-113.5 -81.0 139.3 -5.3 4.0 -8.5 55 60 A P - 0 0 18 0, 0.0 23,-2.0 0, 0.0 2,-0.5 -0.600 38.1-152.4 -73.1 128.1 -5.1 7.2 -6.5 56 61 A I E -CE 16 77C 0 -40,-3.9 -40,-3.0 -2,-0.4 2,-0.3 -0.887 6.8-134.3-110.1 131.9 -4.2 6.1 -3.0 57 62 A R E -CE 15 76C 92 19,-3.4 19,-1.9 -2,-0.5 2,-0.5 -0.630 16.8-158.3 -81.0 134.2 -5.1 8.0 0.2 58 63 A I E + E 0 75C 0 -44,-2.3 -45,-2.9 -2,-0.3 -44,-0.5 -0.947 20.4 165.6-119.3 114.4 -2.2 8.4 2.8 59 64 A S E - E 0 74C 13 15,-1.8 15,-2.3 -2,-0.5 2,-0.2 -0.916 22.4-154.7-130.0 153.0 -3.2 9.0 6.4 60 65 A S > - 0 0 10 -2,-0.3 3,-1.1 13,-0.2 13,-0.1 -0.645 40.0 -95.9-113.6 176.7 -1.6 9.0 9.8 61 66 A Q T 3 S+ 0 0 100 11,-0.4 12,-0.1 1,-0.2 -1,-0.0 0.857 118.9 46.4 -63.1 -39.9 -3.3 8.5 13.2 62 67 A F T 3 S- 0 0 155 1,-0.0 -1,-0.2 2,-0.0 -3,-0.0 0.229 101.4-125.7 -93.3 17.3 -3.7 12.1 14.2 63 68 A L < + 0 0 141 -3,-1.1 -2,-0.1 1,-0.2 2,-0.1 0.793 51.1 174.9 42.6 37.9 -5.1 13.2 10.8 64 69 A S - 0 0 44 2,-0.2 -4,-0.2 1,-0.1 -1,-0.2 -0.326 45.7-104.5 -77.4 154.0 -2.4 15.9 10.8 65 70 A L S S+ 0 0 138 -54,-0.1 -53,-2.6 -2,-0.1 2,-0.2 0.797 103.4 15.0 -39.4 -50.3 -1.5 18.3 8.0 66 71 A F B S-B 11 0B 73 -55,-0.2 -2,-0.2 -53,-0.0 -55,-0.1 -0.678 84.0-110.1-121.3 175.9 1.6 16.4 6.9 67 72 A I - 0 0 2 -57,-0.6 -65,-2.4 -2,-0.2 -57,-0.2 -0.965 32.0-127.4-116.2 118.7 2.8 12.9 7.6 68 73 A P > - 0 0 56 0, 0.0 3,-1.3 0, 0.0 2,-0.1 -0.345 30.6-105.5 -61.3 138.3 5.9 12.7 9.9 69 74 A R T 3 S+ 0 0 205 1,-0.3 3,-0.1 47,-0.1 49,-0.1 -0.432 109.7 23.4 -64.7 139.2 8.7 10.6 8.5 70 75 A G T 3 S+ 0 0 49 47,-0.5 2,-0.3 1,-0.3 -1,-0.3 0.797 95.5 135.4 74.2 24.5 8.8 7.3 10.3 71 76 A S < - 0 0 31 -3,-1.3 46,-0.5 46,-0.1 -1,-0.3 -0.754 62.8-105.8-102.0 154.5 5.2 7.6 11.3 72 77 A L - 0 0 55 -2,-0.3 -11,-0.4 44,-0.1 2,-0.3 -0.567 44.0-166.0 -76.9 144.7 2.8 4.8 10.9 73 78 A V B -N 115 0E 1 42,-3.1 42,-1.4 -2,-0.2 41,-0.5 -0.924 22.1-143.9-134.4 159.8 0.4 5.1 8.0 74 79 A A E -E 59 0C 5 -15,-2.3 -15,-1.8 -2,-0.3 2,-0.4 -0.873 20.3-159.2-113.8 146.7 -2.7 3.7 6.7 75 80 A L E +E 58 0C 0 -2,-0.4 14,-3.2 37,-0.3 2,-0.3 -0.999 19.0 162.4-132.1 133.2 -3.0 3.4 2.9 76 81 A G E -EF 57 88C 0 -19,-1.9 -19,-3.4 -2,-0.4 2,-0.3 -0.990 40.3 -95.2-151.8 160.0 -6.3 3.1 1.1 77 82 A F E -E 56 0C 2 10,-2.0 -21,-0.2 -2,-0.3 -47,-0.0 -0.570 17.9-154.3 -77.5 135.5 -8.1 3.4 -2.2 78 83 A A S S+ 0 0 24 -23,-2.0 -1,-0.2 1,-0.3 -22,-0.1 0.794 102.1 32.6 -74.3 -29.6 -9.8 6.7 -2.9 79 84 A N S S- 0 0 115 -24,-0.4 -1,-0.3 8,-0.1 3,-0.1 -0.676 94.4-171.3-126.6 71.2 -12.1 4.8 -5.2 80 85 A P - 0 0 51 0, 0.0 8,-0.0 0, 0.0 2,-0.0 -0.297 31.4 -90.5 -71.2 152.7 -12.3 1.4 -3.5 81 86 A P > - 0 0 21 0, 0.0 3,-1.9 0, 0.0 -4,-0.0 -0.305 38.3-120.8 -57.5 132.6 -13.9 -1.9 -4.9 82 87 A S T 3 S+ 0 0 131 1,-0.3 -43,-0.0 -3,-0.1 0, 0.0 0.772 109.2 57.5 -54.1 -32.3 -17.6 -2.1 -3.9 83 88 A a T 3 S+ 0 0 39 -43,-0.1 2,-0.3 2,-0.0 -1,-0.3 0.641 85.2 96.3 -75.0 -15.5 -17.3 -5.4 -2.0 84 89 A A < - 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