==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 16-SEP-04 1XG6 . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSOPHOCARPUS TETRAGONOLOBUS; . AUTHOR U.SEN,J.K.DATTAGUPTA,J.DASGUPTA,S.KHAMRUI . 179 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10066.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 110 61.5 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 . 62 34.6 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 . 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 . 23 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.8 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 . 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 . 9 2 2 1 4 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 0 0 0 0 0 2 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 0 A G 0 0 142 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 169.9 17.1 12.0 26.3 2 1 A S - 0 0 86 0, 0.0 3,-0.1 0, 0.0 4,-0.0 -0.980 360.0 -98.0-131.1 141.1 17.5 15.0 24.1 3 2 A H > - 0 0 140 -2,-0.4 3,-1.1 1,-0.1 2,-0.1 -0.245 52.6-104.9 -51.4 133.2 17.2 18.8 24.7 4 3 A M T 3 S+ 0 0 159 1,-0.2 -1,-0.1 2,-0.1 0, 0.0 -0.374 96.7 3.5 -68.0 142.7 13.7 19.9 23.6 5 4 A D T 3 S+ 0 0 135 1,-0.1 -1,-0.2 -3,-0.1 4,-0.1 0.809 88.3 136.7 52.9 36.1 13.3 21.9 20.3 6 5 A D < + 0 0 48 -3,-1.1 69,-1.1 2,-0.1 2,-0.3 0.002 52.5 59.1-101.7 29.1 17.1 21.4 19.7 7 6 A D B S-A 74 0A 29 67,-0.3 2,-0.1 69,-0.0 68,-0.0 -0.988 92.1 -82.3-152.4 157.8 16.9 20.5 16.0 8 7 A L - 0 0 10 65,-2.2 8,-3.2 -2,-0.3 2,-0.4 -0.377 44.5-152.2 -64.0 138.5 15.7 21.9 12.6 9 8 A V B -B 15 0B 14 6,-0.3 167,-0.4 -4,-0.1 6,-0.2 -0.914 2.1-141.9-116.7 139.5 12.0 21.4 12.0 10 9 A D > - 0 0 4 4,-2.9 3,-2.2 -2,-0.4 167,-0.2 -0.324 38.7 -86.7 -92.1 177.9 10.2 21.0 8.7 11 10 A A T 3 S+ 0 0 54 165,-2.8 166,-0.1 1,-0.3 -1,-0.1 0.732 126.2 52.7 -55.3 -26.3 6.8 22.4 7.5 12 11 A E T 3 S- 0 0 123 164,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.293 120.0-104.6 -96.1 10.4 5.0 19.3 8.9 13 12 A G S < S+ 0 0 46 -3,-2.2 2,-0.3 1,-0.3 -2,-0.1 0.467 81.2 126.4 83.3 0.9 6.5 19.6 12.3 14 13 A N - 0 0 91 1,-0.1 -4,-2.9 -5,-0.0 -1,-0.3 -0.701 68.5 -97.7 -94.6 145.8 8.9 16.7 11.8 15 14 A L B -B 9 0B 64 -2,-0.3 -6,-0.3 -6,-0.2 2,-0.2 -0.264 43.0-104.3 -61.0 143.8 12.6 17.1 12.5 16 15 A V - 0 0 0 -8,-3.2 57,-0.6 57,-0.2 2,-0.5 -0.479 33.3-125.5 -69.0 135.9 14.8 17.7 9.4 17 16 A E B > -C 72 0C 98 -2,-0.2 3,-2.6 55,-0.2 47,-0.3 -0.751 22.8-118.5 -87.2 125.6 16.7 14.6 8.3 18 17 A N T 3 S+ 0 0 31 53,-2.9 47,-0.2 -2,-0.5 3,-0.1 -0.482 104.3 14.0 -63.5 123.0 20.4 15.2 8.0 19 18 A G T 3 S+ 0 0 24 45,-3.2 -1,-0.3 1,-0.3 46,-0.2 0.337 103.6 128.9 91.8 -7.3 21.2 14.5 4.4 20 19 A G < - 0 0 10 -3,-2.6 44,-2.0 44,-0.4 2,-0.4 -0.266 59.1-109.4 -79.2 168.2 17.5 14.7 3.4 21 20 A T E +D 63 0D 26 158,-0.3 158,-2.7 42,-0.2 2,-0.3 -0.820 36.5 171.9-104.9 135.6 15.9 16.7 0.7 22 21 A Y E -DE 62 178D 1 40,-2.7 40,-3.5 -2,-0.4 2,-0.4 -0.976 33.7-122.9-141.1 151.9 13.6 19.7 1.2 23 22 A Y E - E 0 177D 55 154,-2.9 154,-2.2 -2,-0.3 2,-0.8 -0.801 27.5-142.5 -89.4 133.3 11.9 22.4 -0.8 24 23 A L E + E 0 176D 0 -2,-0.4 152,-0.2 36,-0.4 36,-0.1 -0.875 30.5 175.7-102.7 103.4 13.0 25.8 0.5 25 24 A L E - E 0 175D 32 150,-2.3 150,-2.3 -2,-0.8 2,-0.2 -0.798 33.9-108.1-112.0 149.8 10.0 28.0 0.3 26 25 A P E - E 0 174D 11 0, 0.0 148,-0.2 0, 0.0 6,-0.1 -0.550 21.6-134.2 -76.0 139.4 9.3 31.6 1.4 27 26 A H S S+ 0 0 88 146,-2.8 2,-0.7 -2,-0.2 147,-0.1 0.873 96.6 67.3 -55.6 -40.0 7.0 31.8 4.4 28 27 A I S > S- 0 0 86 145,-0.3 3,-1.9 1,-0.2 4,-0.3 -0.787 78.7-150.4 -91.2 113.9 5.1 34.6 2.6 29 28 A W G > S+ 0 0 173 -2,-0.7 3,-1.5 1,-0.3 -1,-0.2 0.841 91.2 60.5 -47.2 -47.2 3.4 33.1 -0.4 30 29 A A G 3 S+ 0 0 59 1,-0.3 -1,-0.3 -3,-0.1 3,-0.1 0.649 88.5 75.3 -61.7 -16.6 3.5 36.3 -2.5 31 30 A H G < S- 0 0 91 -3,-1.9 2,-0.3 1,-0.2 -1,-0.3 0.735 107.0 -99.8 -71.2 -22.0 7.3 36.3 -2.4 32 31 A G < - 0 0 4 -3,-1.5 -1,-0.2 -4,-0.3 23,-0.1 -0.903 39.7 -66.8 137.2-166.6 7.7 33.4 -5.0 33 32 A G - 0 0 0 19,-2.7 25,-0.2 -2,-0.3 22,-0.2 -0.097 61.8 -47.4-108.0-154.2 8.3 29.7 -5.2 34 33 A G S S- 0 0 0 23,-2.1 18,-3.2 20,-0.3 25,-0.4 0.131 70.8 -66.3 -69.2-172.3 11.0 27.2 -4.5 35 34 A I E +Lm 51 59E 1 23,-0.5 25,-3.3 25,-0.4 16,-0.2 -0.640 55.8 159.8 -87.2 132.6 14.7 27.2 -5.4 36 35 A E E -L 50 0E 66 14,-3.1 14,-2.9 -2,-0.4 2,-0.3 -0.655 32.0-116.8-132.6-173.5 15.9 26.9 -9.0 37 36 A T E -L 49 0E 37 12,-0.3 2,-0.3 -2,-0.2 12,-0.2 -0.915 27.2-179.6-129.0 156.4 19.0 27.7 -11.1 38 37 A A E -L 48 0E 16 10,-1.8 10,-2.4 -2,-0.3 9,-1.0 -0.976 32.2-111.3-152.6 159.8 19.5 30.2 -14.0 39 38 A K + 0 0 132 -2,-0.3 2,-0.3 7,-0.3 -2,-0.0 -0.874 46.6 167.2 -97.8 114.0 22.2 31.4 -16.3 40 39 A T > - 0 0 5 -2,-0.7 3,-2.2 5,-0.3 5,-0.2 -0.791 45.5 -8.2-123.0 167.7 23.1 35.0 -15.5 41 40 A G T 3 S- 0 0 67 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 -0.209 126.9 -22.4 51.9-126.8 25.9 37.3 -16.5 42 41 A N T 3 S+ 0 0 172 2,-0.0 -1,-0.2 3,-0.0 -3,-0.0 0.209 94.0 135.3-101.5 13.5 28.7 35.5 -18.5 43 42 A E < - 0 0 31 -3,-2.2 -4,-0.0 1,-0.1 5,-0.0 -0.334 53.1-143.2 -62.3 142.2 27.9 32.0 -17.3 44 43 A P S S- 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.474 82.0 -2.8 -85.1 -1.2 27.9 29.5 -20.1 45 44 A a S S- 0 0 17 -5,-0.2 2,-0.6 -7,-0.1 -5,-0.3 -0.955 108.5 -44.6-171.9 173.9 25.0 27.7 -18.4 46 45 A P + 0 0 48 0, 0.0 -7,-0.3 0, 0.0 43,-0.1 -0.394 67.6 135.3 -60.3 103.7 22.8 27.8 -15.3 47 46 A L + 0 0 14 -9,-1.0 61,-2.5 -2,-0.6 2,-0.5 0.308 42.5 96.7-129.1 0.6 25.2 28.3 -12.3 48 47 A T E -LN 38 107E 1 -10,-2.4 -10,-1.8 59,-0.2 2,-0.5 -0.829 68.8-137.0 -98.0 127.9 23.2 31.0 -10.4 49 48 A V E +L 37 0E 0 57,-1.9 115,-2.2 -2,-0.5 2,-0.3 -0.725 37.7 168.9 -83.5 126.5 21.0 29.8 -7.5 50 49 A V E -LO 36 163E 5 -14,-2.9 -14,-3.1 -2,-0.5 2,-0.5 -0.840 37.0-111.3-134.8 170.9 17.7 31.6 -7.7 51 50 A R E -LO 35 162E 12 111,-2.7 111,-0.6 -2,-0.3 -16,-0.2 -0.884 39.5-114.2-104.0 132.9 14.1 31.7 -6.3 52 51 A S - 0 0 2 -18,-3.2 -19,-2.7 -2,-0.5 109,-0.0 -0.354 10.5-145.3 -64.8 142.2 11.3 30.8 -8.7 53 52 A P S S+ 0 0 71 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 0.636 79.2 92.9 -81.9 -12.8 8.9 33.7 -9.5 54 53 A N > - 0 0 78 1,-0.2 3,-1.1 -20,-0.1 -20,-0.3 -0.728 62.9-161.0 -86.7 109.0 6.1 31.1 -9.6 55 54 A E T 3 S+ 0 0 72 -2,-0.8 -1,-0.2 1,-0.3 -24,-0.1 0.763 91.6 56.7 -58.2 -27.7 4.4 30.9 -6.1 56 55 A V T 3 S+ 0 0 112 -23,-0.1 2,-0.3 -3,-0.1 -1,-0.3 0.762 87.8 92.3 -77.3 -25.7 3.0 27.6 -7.1 57 56 A S < - 0 0 33 -3,-1.1 -23,-2.1 1,-0.1 -5,-0.1 -0.519 57.7-162.1 -74.2 132.2 6.4 26.0 -7.9 58 57 A K - 0 0 107 -2,-0.3 -23,-0.5 1,-0.2 -34,-0.3 0.479 35.0-150.4 -89.3 -3.2 8.1 24.2 -5.0 59 58 A G B -m 35 0E 20 -25,-0.4 -1,-0.2 -36,-0.1 -23,-0.2 -0.188 41.2 -20.9 66.8-160.8 11.3 24.4 -6.9 60 59 A E - 0 0 72 -25,-3.3 -36,-0.4 -36,-0.1 -25,-0.4 -0.499 68.3-106.7 -84.5 148.1 14.1 21.9 -6.6 61 60 A P - 0 0 22 0, 0.0 23,-1.9 0, 0.0 2,-0.5 -0.593 39.4-148.9 -72.1 134.7 14.5 19.5 -3.7 62 61 A I E -DF 22 83D 0 -40,-3.5 -40,-2.7 -2,-0.3 2,-0.3 -0.934 3.5-137.6-112.8 127.5 17.5 20.8 -1.7 63 62 A R E -DF 21 82D 85 19,-3.6 19,-2.0 -2,-0.5 2,-0.5 -0.643 15.4-160.2 -82.0 133.5 19.8 18.5 0.2 64 63 A I E + F 0 81D 0 -44,-2.0 -45,-3.2 -2,-0.3 2,-0.4 -0.961 14.6 177.5-119.4 114.5 20.8 19.7 3.7 65 64 A S E - F 0 80D 28 15,-2.2 15,-2.8 -2,-0.5 2,-0.1 -0.967 17.1-152.0-127.2 132.5 23.9 18.2 5.3 66 65 A S E - F 0 79D 24 -2,-0.4 13,-0.2 2,-0.2 7,-0.0 -0.280 37.1-102.3 -84.4 175.8 25.7 18.9 8.5 67 66 A Q S S+ 0 0 120 11,-0.6 2,-0.3 -2,-0.1 12,-0.1 0.888 104.9 42.4 -68.4 -40.7 29.4 18.3 9.0 68 67 A F S S- 0 0 144 1,-0.0 2,-1.8 0, 0.0 -2,-0.2 -0.829 93.0-106.8-110.8 149.2 28.9 15.0 10.9 69 68 A R + 0 0 257 -2,-0.3 2,-0.3 -4,-0.1 -2,-0.0 -0.489 59.0 144.5 -77.9 78.9 26.6 12.1 10.2 70 69 A S - 0 0 54 -2,-1.8 -4,-0.2 2,-0.2 -52,-0.1 -0.691 58.9-114.2-106.6 163.0 23.9 12.4 12.9 71 70 A L S S+ 0 0 140 -2,-0.3 -53,-2.9 -54,-0.1 2,-0.2 0.924 96.0 24.1 -64.3 -45.8 20.2 11.6 12.2 72 71 A F B S-C 17 0C 80 -55,-0.2 -2,-0.2 -53,-0.1 -55,-0.2 -0.543 84.9-106.6-113.7 179.1 19.0 15.2 12.7 73 72 A I - 0 0 2 -57,-0.6 -65,-2.2 -65,-0.2 -57,-0.2 -0.898 32.0-138.9-115.2 103.0 20.5 18.6 12.5 74 73 A P B > -A 7 0A 47 0, 0.0 3,-1.4 0, 0.0 -67,-0.3 -0.175 35.2 -92.5 -54.4 147.0 21.1 20.3 15.9 75 74 A R T 3 S+ 0 0 145 -69,-1.1 49,-0.1 1,-0.2 -69,-0.0 -0.417 113.5 29.1 -65.8 137.4 20.2 24.0 16.0 76 75 A G T 3 S+ 0 0 44 47,-0.5 -1,-0.2 1,-0.3 2,-0.2 0.516 86.8 147.7 91.2 6.1 23.2 26.2 15.2 77 76 A S < - 0 0 24 -3,-1.4 46,-0.4 -4,-0.1 -1,-0.3 -0.537 51.0-123.6 -78.5 138.8 24.8 23.6 13.0 78 77 A L - 0 0 39 -2,-0.2 -11,-0.6 44,-0.1 2,-0.3 -0.608 41.4-170.9 -74.8 138.9 26.9 24.7 10.0 79 78 A V E -FG 66 121D 1 42,-3.4 42,-2.0 -2,-0.3 41,-0.6 -0.929 26.5-135.6-137.0 161.5 25.4 23.1 6.9 80 79 A A E -F 65 0D 5 -15,-2.8 -15,-2.2 -2,-0.3 2,-0.4 -0.869 20.5-156.3-108.8 144.9 26.0 22.5 3.2 81 80 A L E +F 64 0D 0 37,-0.4 14,-3.9 -2,-0.4 2,-0.3 -0.992 22.3 158.6-126.2 125.0 23.1 23.0 0.8 82 81 A G E -FH 63 94D 0 -19,-2.0 -19,-3.6 -2,-0.4 12,-0.3 -0.976 43.7 -97.2-144.7 158.8 23.0 21.3 -2.5 83 82 A F E -F 62 0D 2 10,-2.3 -21,-0.2 -2,-0.3 -47,-0.0 -0.568 20.9-145.9 -75.5 134.7 20.6 20.3 -5.3 84 83 A A S S+ 0 0 19 -23,-1.9 -1,-0.2 1,-0.3 -22,-0.1 0.924 104.4 25.0 -62.5 -41.0 19.6 16.6 -5.0 85 84 A N S S- 0 0 114 -24,-0.4 -1,-0.3 8,-0.1 3,-0.1 -0.767 94.0-163.8-125.5 82.6 19.5 16.7 -8.8 86 85 A P - 0 0 48 0, 0.0 8,-0.0 0, 0.0 -4,-0.0 -0.125 33.5 -82.6 -65.5 159.9 21.9 19.5 -9.9 87 86 A P > - 0 0 25 0, 0.0 3,-1.6 0, 0.0 5,-0.1 -0.321 43.5-118.6 -59.6 146.4 22.1 21.2 -13.4 88 87 A S T 3 S+ 0 0 131 1,-0.3 0, 0.0 -3,-0.1 0, 0.0 0.771 110.7 57.7 -62.9 -25.8 24.1 19.0 -15.7 89 88 A a T 3 S+ 0 0 33 -43,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.531 87.5 91.5 -84.3 -4.0 26.7 21.7 -16.3 90 89 A A < - 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