==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 29-JUN-09 3I2A . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSOPHOCARPUS TETRAGONOLOBUS; . AUTHOR U.SEN,S.KHAMRUI . 360 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18330.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 220 61.1 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 . 122 33.9 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 . 4 1.1 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 . 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 . 49 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 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 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 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 . 19 3 1 5 4 3 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 1 1 0 0 0 0 0 1 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 0 102 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 103.7 42.2 32.0 -24.1 2 1 A S + 0 0 89 3,-0.0 4,-0.1 4,-0.0 0, 0.0 0.980 360.0 177.7 -73.2 -67.7 41.8 33.5 -20.6 3 2 A H > - 0 0 123 1,-0.1 3,-1.5 2,-0.1 4,-0.2 0.730 48.7-122.4 68.9 131.8 38.0 33.4 -20.6 4 3 A M G > S+ 0 0 142 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.684 109.7 76.4 -69.4 -19.5 35.4 34.3 -18.1 5 4 A D G 3 S+ 0 0 112 1,-0.3 -1,-0.3 69,-0.0 -2,-0.1 0.498 83.1 67.8 -70.5 -4.3 34.4 30.6 -18.6 6 5 A D G < S+ 0 0 51 -3,-1.5 69,-3.0 -4,-0.1 -1,-0.3 0.656 78.2 93.4 -91.9 -17.9 37.4 29.8 -16.4 7 6 A D B < S-A 74 0A 30 -3,-1.3 2,-0.1 67,-0.3 65,-0.0 -0.482 86.3-101.9 -76.5 148.5 36.1 31.2 -13.1 8 7 A L - 0 0 1 65,-2.9 8,-2.9 8,-0.2 2,-0.4 -0.392 37.3-158.4 -68.6 145.1 34.2 29.0 -10.7 9 8 A V B -B 15 0B 19 6,-0.3 167,-0.4 -4,-0.1 6,-0.2 -0.962 8.7-130.5-127.2 144.0 30.4 29.2 -10.7 10 9 A D > - 0 0 4 4,-3.0 3,-2.8 -2,-0.4 167,-0.2 -0.352 37.4 -89.6 -90.1 174.0 28.0 28.2 -8.0 11 10 A A T 3 S+ 0 0 66 165,-3.9 166,-0.1 1,-0.3 -1,-0.1 0.591 126.1 57.0 -57.0 -11.9 24.8 26.2 -8.2 12 11 A E T 3 S- 0 0 115 164,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.355 120.7-103.8-102.9 5.2 22.9 29.3 -8.9 13 12 A G S < S+ 0 0 54 -3,-2.8 2,-0.4 1,-0.3 -2,-0.1 0.661 80.1 130.3 83.3 15.6 24.9 30.4 -11.9 14 13 A N - 0 0 92 -4,-0.1 -4,-3.0 1,-0.1 -1,-0.3 -0.851 66.4-100.0-108.6 141.2 26.8 33.0 -10.1 15 14 A L B -B 9 0B 50 -2,-0.4 -6,-0.3 -6,-0.2 2,-0.2 -0.251 41.7-113.2 -53.8 133.9 30.6 33.5 -10.1 16 15 A V - 0 0 0 -8,-2.9 57,-1.3 57,-0.2 2,-0.4 -0.534 35.4-135.7 -69.6 132.8 32.2 32.1 -6.9 17 16 A E B > -C 72 0C 74 -2,-0.2 3,-2.4 55,-0.2 47,-0.3 -0.782 13.4-112.1-100.9 137.9 33.6 35.0 -4.9 18 17 A N T 3 S+ 0 0 38 53,-2.5 47,-0.2 -2,-0.4 3,-0.1 -0.430 107.7 10.1 -61.8 127.6 37.0 35.1 -3.2 19 18 A G T 3 S+ 0 0 40 45,-2.9 -1,-0.3 1,-0.3 46,-0.2 0.389 100.2 135.3 81.3 -6.0 36.4 35.0 0.6 20 19 A G < - 0 0 12 -3,-2.4 44,-1.4 44,-0.4 2,-0.5 -0.290 58.3-115.2 -70.6 163.5 32.7 34.2 -0.0 21 20 A T E +D 63 0D 37 158,-0.3 158,-2.3 42,-0.2 2,-0.3 -0.895 40.9 169.7-105.3 129.0 31.0 31.5 2.1 22 21 A Y E -DE 62 178D 3 40,-3.7 40,-2.7 -2,-0.5 2,-0.4 -0.928 33.7-125.3-136.3 158.2 29.8 28.4 0.3 23 22 A Y E - E 0 177D 50 154,-3.1 154,-2.4 -2,-0.3 2,-0.7 -0.860 25.2-139.3 -99.8 137.5 28.4 24.9 1.0 24 23 A L E - E 0 176D 1 -2,-0.4 11,-1.0 36,-0.4 152,-0.2 -0.897 21.4-168.2-100.8 111.2 30.4 22.1 -0.6 25 24 A L E - E 0 175D 38 150,-2.5 150,-1.4 -2,-0.7 9,-0.2 -0.856 20.1-127.1-108.9 107.0 27.9 19.5 -1.9 26 25 A P E - E 0 174D 18 0, 0.0 2,-0.6 0, 0.0 148,-0.3 -0.137 14.0-154.4 -47.1 134.2 29.1 16.1 -3.1 27 26 A H + 0 0 31 146,-3.2 2,-0.3 107,-0.2 147,-0.1 -0.691 53.4 108.2-115.1 74.1 27.8 15.4 -6.6 28 27 A I S S- 0 0 9 -2,-0.6 209,-0.1 2,-0.3 186,-0.1 -0.870 80.7 -98.4-140.2 172.7 27.8 11.6 -6.5 29 28 A W S S+ 0 0 13 184,-0.3 2,-0.2 -2,-0.3 208,-0.1 0.806 91.4 92.9 -70.8 -27.9 25.3 8.7 -6.3 30 29 A A S S- 0 0 11 1,-0.1 -2,-0.3 209,-0.0 2,-0.1 -0.454 80.6-120.7 -68.6 131.1 25.5 8.1 -2.6 31 30 A H + 0 0 98 -2,-0.2 2,-0.3 1,-0.0 -1,-0.1 -0.372 60.0 106.9 -69.3 150.8 22.9 10.0 -0.6 32 31 A G - 0 0 12 23,-0.1 2,-0.2 -6,-0.1 22,-0.1 -0.973 55.0 -96.3 168.0-164.8 24.3 12.4 2.1 33 32 A G - 0 0 6 19,-2.8 25,-0.2 1,-0.3 22,-0.1 -0.464 46.1 -60.0-127.3-160.3 24.8 16.0 2.8 34 33 A G - 0 0 0 23,-1.8 18,-3.4 -2,-0.2 25,-0.4 0.041 66.1 -70.2 -75.8-171.1 27.4 18.8 2.6 35 34 A I E +F 51 0D 0 -11,-1.0 25,-3.4 23,-0.5 16,-0.2 -0.637 62.4 139.6 -88.9 139.5 30.8 19.0 4.3 36 35 A E E -F 50 0D 51 14,-3.2 14,-2.8 -2,-0.3 2,-0.2 -0.743 43.7 -80.4-152.2-161.8 31.3 19.5 8.0 37 36 A T E +F 49 0D 20 12,-0.2 2,-0.3 -2,-0.2 12,-0.2 -0.677 30.8 178.0-114.3 169.7 33.3 18.3 11.0 38 37 A A E -F 48 0D 17 10,-1.3 10,-1.9 -2,-0.2 2,-0.6 -0.945 30.5-117.8-165.3 148.0 33.4 15.3 13.3 39 38 A K - 0 0 119 7,-0.3 2,-0.3 -2,-0.3 -2,-0.0 -0.854 35.5-176.1 -96.2 122.5 35.6 14.2 16.2 40 39 A T - 0 0 11 -2,-0.6 3,-0.5 5,-0.3 5,-0.2 -0.879 45.3 -43.3-119.1 151.7 37.4 11.0 15.5 41 40 A G S S+ 0 0 75 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 0.067 125.9 8.0 35.2-122.2 39.7 8.9 17.7 42 41 A N S S+ 0 0 163 2,-0.1 -1,-0.2 -3,-0.0 -3,-0.0 0.938 95.4 116.0 -48.8 -63.5 42.2 11.0 19.7 43 42 A E - 0 0 17 -3,-0.5 5,-0.0 1,-0.2 -4,-0.0 0.341 57.1-149.9 -17.2 123.3 40.8 14.5 18.8 44 43 A P S S+ 0 0 81 0, 0.0 -1,-0.2 0, 0.0 -5,-0.1 0.305 84.2 7.1 -82.9 5.9 39.4 16.4 21.8 45 44 A a S S- 0 0 14 -5,-0.2 2,-1.2 -7,-0.1 -5,-0.3 -0.952 108.8 -56.9-175.3 166.7 37.0 18.1 19.4 46 45 A P + 0 0 39 0, 0.0 -7,-0.3 0, 0.0 44,-0.1 -0.405 64.9 142.0 -63.7 93.6 35.9 17.9 15.7 47 46 A L + 0 0 13 -2,-1.2 61,-2.6 -9,-0.4 2,-0.5 0.318 44.9 95.8-112.0 2.3 39.1 18.3 13.8 48 47 A T E -FG 38 107D 2 -10,-1.9 -10,-1.3 59,-0.2 2,-0.5 -0.850 69.5-139.3-101.2 124.4 38.2 15.8 11.1 49 48 A V E +F 37 0D 0 57,-2.1 115,-2.5 -2,-0.5 2,-0.3 -0.704 37.3 161.9 -82.2 124.7 36.7 17.1 7.9 50 49 A V E -FH 36 163D 5 -14,-2.8 -14,-3.2 -2,-0.5 2,-0.5 -0.891 43.2-105.8-139.3 168.3 33.9 14.8 6.8 51 50 A R E -F 35 0D 11 111,-2.5 111,-0.5 -2,-0.3 -16,-0.2 -0.853 46.0-111.3 -96.6 127.6 30.8 14.6 4.5 52 51 A S - 0 0 2 -18,-3.4 -19,-2.8 -2,-0.5 -14,-0.0 -0.272 15.1-152.2 -57.7 139.8 27.6 14.8 6.5 53 52 A P S S+ 0 0 79 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 0.696 74.4 93.0 -85.4 -19.5 25.6 11.5 6.5 54 53 A N - 0 0 82 1,-0.1 -20,-0.1 -20,-0.1 -2,-0.0 -0.512 64.9-156.9 -73.9 141.6 22.4 13.6 6.9 55 54 A E S S+ 0 0 114 -2,-0.2 -1,-0.1 1,-0.2 -23,-0.1 0.631 86.8 59.6 -95.7 -16.7 20.7 14.5 3.6 56 55 A V S S+ 0 0 123 -23,-0.1 2,-0.4 -22,-0.0 -1,-0.2 0.589 92.5 87.6 -87.0 -9.4 18.8 17.5 4.8 57 56 A S - 0 0 39 1,-0.1 -23,-1.8 -23,-0.1 3,-0.1 -0.755 58.5-162.4 -97.6 134.2 22.0 19.3 5.8 58 57 A K - 0 0 100 -2,-0.4 -23,-0.5 1,-0.4 -34,-0.3 0.353 47.4-129.2 -90.1 5.4 24.2 21.4 3.4 59 58 A G - 0 0 14 -25,-0.4 -1,-0.4 -36,-0.1 -23,-0.3 -0.387 49.7 -22.1 80.7-160.7 27.0 21.0 5.9 60 59 A E - 0 0 52 -25,-3.4 -36,-0.4 -3,-0.1 -25,-0.2 -0.627 69.9-103.8 -88.8 141.2 29.1 23.8 7.3 61 60 A P - 0 0 37 0, 0.0 23,-1.7 0, 0.0 24,-0.4 -0.439 45.8-158.4 -63.3 133.9 29.5 27.2 5.6 62 61 A I E -DI 22 83D 0 -40,-2.7 -40,-3.7 21,-0.2 2,-0.5 -0.946 13.1-137.4-124.7 139.0 32.9 27.2 4.0 63 62 A R E -DI 21 82D 76 19,-3.6 19,-1.5 -2,-0.4 2,-0.7 -0.800 8.5-158.7 -96.2 130.5 35.2 30.0 2.8 64 63 A I E - I 0 81D 0 -44,-1.4 -45,-2.9 -2,-0.5 2,-0.4 -0.950 25.9-176.4-105.8 112.9 37.0 29.6 -0.5 65 64 A S E - I 0 80D 31 15,-2.6 15,-2.9 -2,-0.7 -47,-0.1 -0.944 25.9-172.8-128.5 133.5 40.0 32.0 -0.3 66 65 A S - 0 0 7 -2,-0.4 4,-0.2 13,-0.2 13,-0.1 -0.958 23.8-141.3-113.9 130.3 42.8 33.2 -2.6 67 66 A P S S+ 0 0 62 0, 0.0 -1,-0.1 0, 0.0 12,-0.1 0.862 77.8 91.8 -59.3 -34.7 45.5 35.3 -1.0 68 67 A Y S S- 0 0 165 1,-0.1 2,-2.0 -3,-0.1 -2,-0.2 -0.188 92.9-106.7 -62.8 152.5 45.7 37.5 -4.2 69 68 A R S S+ 0 0 260 2,-0.0 2,-0.3 -51,-0.0 -1,-0.1 -0.339 72.4 130.4 -80.6 58.9 43.5 40.6 -4.5 70 69 A I - 0 0 68 -2,-2.0 -4,-0.2 -4,-0.2 -52,-0.1 -0.854 53.9-146.1-113.7 147.5 41.0 39.1 -7.0 71 70 A R S S+ 0 0 155 -2,-0.3 -53,-2.5 -54,-0.1 2,-0.3 0.877 82.9 40.1 -77.7 -39.0 37.2 39.2 -6.8 72 71 A F B S-C 17 0C 62 -55,-0.2 -55,-0.2 -65,-0.0 -1,-0.1 -0.801 80.0-119.1-116.7 154.4 36.6 35.9 -8.5 73 72 A I - 0 0 1 -57,-1.3 -65,-2.9 -2,-0.3 -57,-0.2 -0.792 24.7-151.5 -95.5 113.2 38.2 32.4 -8.3 74 73 A P B > -A 7 0A 44 0, 0.0 3,-1.4 0, 0.0 -67,-0.3 -0.512 27.8-104.2 -78.6 149.4 39.7 31.1 -11.5 75 74 A R T 3 S+ 0 0 83 -69,-3.0 49,-0.1 1,-0.2 3,-0.1 -0.320 107.0 29.5 -65.5 157.4 39.9 27.3 -12.0 76 75 A G T 3 S+ 0 0 42 47,-1.4 2,-0.4 1,-0.2 -1,-0.2 0.456 94.0 118.7 72.3 -3.2 43.3 25.9 -11.6 77 76 A S S < S- 0 0 31 -3,-1.4 46,-0.4 46,-0.2 -1,-0.2 -0.789 71.3-105.8 -98.2 142.3 44.3 28.7 -9.2 78 77 A L + 0 0 40 -2,-0.4 2,-0.3 44,-0.1 44,-0.2 -0.348 42.4 177.0 -66.2 141.5 45.3 27.7 -5.6 79 78 A V B -J 121 0D 0 42,-2.3 42,-1.7 -13,-0.1 2,-0.3 -0.969 26.7-130.8-143.3 158.7 42.8 28.4 -2.8 80 79 A A E -I 65 0D 2 -15,-2.9 -15,-2.6 -2,-0.3 2,-0.4 -0.807 22.7-153.3-104.9 148.1 42.6 27.8 0.9 81 80 A L E +I 64 0D 0 37,-0.4 14,-3.1 -2,-0.3 2,-0.3 -0.972 24.9 151.0-124.7 140.9 39.4 26.2 2.2 82 81 A G E -IK 63 94D 0 -19,-1.5 -19,-3.6 -2,-0.4 2,-0.4 -0.993 44.5 -95.8-164.5 161.7 38.1 26.7 5.7 83 82 A F E -I 62 0D 0 10,-1.9 -21,-0.2 -2,-0.3 -47,-0.0 -0.712 18.3-148.9 -87.2 128.8 35.0 26.8 8.0 84 83 A A S S+ 0 0 34 -23,-1.7 -1,-0.1 -2,-0.4 -22,-0.1 0.574 101.7 32.2 -69.5 -8.8 33.6 30.2 8.7 85 84 A N S S+ 0 0 113 -24,-0.4 -1,-0.3 8,-0.1 3,-0.1 -0.485 85.5 176.5-148.5 71.3 32.6 28.8 12.1 86 85 A P - 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