==== 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 1FN0 . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSOPHOCARPUS TETRAGONOLOBUS; . AUTHOR J.K.DATTAGUPTA,C.CHAKRABARTI,S.RAVICHANDRAN,J.DASGUPTA,S.GHO . 177 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10073.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 102 57.6 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 . 63 35.6 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 . 1 0.6 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 . 17 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.8 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 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 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 . 6 3 1 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 4 A D 0 0 165 0, 0.0 2,-1.1 0, 0.0 68,-0.0 0.000 360.0 360.0 360.0 91.4 25.4 -48.7 16.5 2 5 A D - 0 0 101 0, 0.0 69,-0.2 0, 0.0 0, 0.0 -0.773 360.0-152.8 -98.2 80.9 23.5 -45.5 17.1 3 6 A D - 0 0 25 -2,-1.1 2,-0.1 67,-0.2 65,-0.0 -0.067 17.0 -96.7 -63.2 154.3 21.1 -46.2 14.1 4 7 A L - 0 0 6 65,-2.2 8,-2.7 8,-0.2 2,-0.4 -0.442 40.3-151.9 -64.0 137.4 19.3 -43.6 12.0 5 8 A V B -A 11 0A 14 6,-0.3 167,-0.4 -2,-0.1 6,-0.2 -0.953 6.2-129.6-119.6 142.1 15.7 -43.0 13.1 6 9 A D > - 0 0 7 4,-3.1 3,-1.9 -2,-0.4 122,-0.4 -0.069 35.5 -93.0 -83.5 177.4 12.8 -41.9 11.1 7 10 A A T 3 S+ 0 0 26 165,-3.2 166,-0.1 1,-0.3 -1,-0.1 0.590 124.6 52.0 -68.4 -15.3 10.3 -39.1 11.7 8 11 A E T 3 S- 0 0 133 164,-0.3 -1,-0.3 2,-0.2 165,-0.1 0.145 123.0 -99.4-103.6 10.1 7.9 -41.5 13.5 9 12 A G S < S+ 0 0 48 -3,-1.9 2,-0.3 1,-0.3 -2,-0.1 0.476 82.0 123.6 88.0 6.7 10.5 -43.0 15.9 10 13 A N S S- 0 0 102 1,-0.1 -4,-3.1 3,-0.0 -1,-0.3 -0.750 71.1 -94.7-103.2 147.1 11.3 -46.2 14.0 11 14 A L B -A 5 0A 66 -2,-0.3 -6,-0.3 -6,-0.2 2,-0.2 -0.284 46.4-108.5 -56.2 139.3 14.7 -47.3 12.9 12 15 A V - 0 0 0 -8,-2.7 57,-0.5 57,-0.2 2,-0.4 -0.476 32.5-127.7 -71.5 130.7 15.4 -46.3 9.2 13 16 A E B > -B 68 0B 102 -2,-0.2 3,-2.2 55,-0.2 47,-0.3 -0.652 20.0-117.2 -86.6 133.7 15.4 -49.3 7.1 14 17 A D T 3 S+ 0 0 40 53,-2.5 47,-0.2 -2,-0.4 3,-0.1 -0.479 102.5 12.7 -71.5 130.4 18.4 -49.9 4.8 15 18 A G T 3 S+ 0 0 32 45,-3.4 -1,-0.3 1,-0.3 46,-0.2 0.483 103.2 132.4 82.6 1.3 17.4 -49.7 1.2 16 19 A G < - 0 0 11 -3,-2.2 44,-2.0 44,-0.5 2,-0.4 -0.460 58.1-112.5 -84.3 161.0 14.0 -48.3 2.2 17 20 A T E +C 59 0C 35 42,-0.2 158,-2.9 158,-0.2 2,-0.3 -0.784 38.6 168.5-100.9 138.0 12.3 -45.3 0.7 18 21 A Y E -CD 58 174C 2 40,-2.6 40,-2.5 -2,-0.4 2,-0.4 -0.971 35.7-118.9-142.3 150.5 11.8 -42.1 2.6 19 22 A Y E - D 0 173C 13 154,-3.3 154,-2.4 -2,-0.3 2,-0.9 -0.793 26.3-139.4 -85.8 139.6 10.7 -38.5 2.0 20 23 A L E + D 0 172C 1 36,-0.4 152,-0.2 -2,-0.4 11,-0.1 -0.832 33.9 178.3-101.7 94.9 13.5 -36.0 2.9 21 24 A L E - D 0 171C 30 150,-2.1 150,-2.0 -2,-0.9 9,-0.1 -0.644 32.0-105.8-105.2 145.7 11.5 -33.2 4.7 22 25 A P E - D 0 170C 12 0, 0.0 148,-0.2 0, 0.0 -1,-0.1 -0.472 21.3-131.6 -65.9 147.5 12.7 -30.1 6.3 23 26 A H S S+ 0 0 53 146,-2.2 2,-0.5 107,-0.1 147,-0.1 0.978 97.6 60.4 -60.1 -53.1 12.7 -29.9 10.1 24 27 A I S > S- 0 0 75 145,-0.3 3,-1.9 1,-0.2 -1,-0.1 -0.658 80.7-145.6 -84.6 122.8 11.0 -26.5 10.1 25 28 A W G > S+ 0 0 230 -2,-0.5 3,-1.1 1,-0.3 -1,-0.2 0.936 94.7 60.3 -51.4 -51.9 7.6 -26.7 8.3 26 29 A A G 3 S+ 0 0 72 1,-0.3 -1,-0.3 -3,-0.1 25,-0.1 0.663 85.9 80.7 -52.7 -16.4 7.9 -23.2 6.8 27 30 A H G < S- 0 0 103 -3,-1.9 -1,-0.3 1,-0.2 2,-0.2 0.221 102.4 -95.2 -89.5 18.6 11.0 -24.1 4.9 28 31 A G < - 0 0 4 -3,-1.1 -1,-0.2 21,-0.1 2,-0.1 -0.671 46.1 -69.4 109.7-157.2 9.5 -25.8 1.9 29 32 A G - 0 0 1 19,-2.5 25,-0.2 1,-0.3 22,-0.1 -0.067 58.8 -52.1-121.8-154.7 8.8 -29.4 0.9 30 33 A G - 0 0 0 23,-1.3 18,-3.0 20,-0.3 25,-0.3 0.021 65.5 -70.9 -79.2-172.8 10.6 -32.6 -0.0 31 34 A I E +E 47 0C 1 23,-0.5 25,-3.5 25,-0.4 16,-0.2 -0.647 57.5 140.2 -95.3 138.5 13.2 -33.3 -2.6 32 35 A E E -E 46 0C 61 14,-3.1 14,-2.4 -2,-0.3 2,-0.3 -0.757 40.4 -85.6-148.0-161.8 12.7 -33.4 -6.4 33 36 A T E -E 45 0C 43 -2,-0.2 2,-0.3 12,-0.2 12,-0.2 -0.801 25.1-174.0-118.5 162.7 14.5 -32.4 -9.6 34 37 A A E -E 44 0C 12 10,-1.9 10,-2.3 -2,-0.3 2,-0.7 -0.984 28.6-121.0-143.3 159.4 14.9 -29.5 -12.0 35 38 A K + 0 0 125 -2,-0.3 2,-0.3 7,-0.3 -2,-0.0 -0.869 44.7 171.7 -99.7 108.8 16.5 -28.8 -15.4 36 39 A T > - 0 0 9 -2,-0.7 3,-2.2 5,-0.3 5,-0.2 -0.790 42.0 -12.3-119.7 171.7 19.1 -26.1 -14.9 37 40 A G T 3 S- 0 0 66 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 -0.231 125.0 -25.1 48.3-124.4 21.9 -24.4 -17.0 38 41 A N T 3 S+ 0 0 167 2,-0.0 -1,-0.2 3,-0.0 -3,-0.0 0.153 93.5 138.2-105.6 11.5 22.6 -26.5 -20.2 39 42 A E < - 0 0 31 -3,-2.2 5,-0.0 1,-0.1 -4,-0.0 -0.393 53.2-140.4 -58.7 135.3 21.3 -29.8 -18.9 40 43 A P S S+ 0 0 94 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.526 82.3 1.2 -72.0 -4.0 19.2 -31.7 -21.6 41 44 A a S S- 0 0 15 -5,-0.2 2,-0.9 -7,-0.1 -5,-0.3 -0.947 108.2 -51.7-174.3 167.4 16.8 -32.9 -18.8 42 45 A P + 0 0 49 0, 0.0 -7,-0.3 0, 0.0 44,-0.1 -0.433 67.2 141.8 -63.3 103.1 16.1 -32.6 -15.1 43 46 A L + 0 0 13 -2,-0.9 61,-2.5 -9,-0.6 2,-0.5 0.324 40.9 98.3-123.6 1.8 19.5 -33.5 -13.6 44 47 A T E -EF 34 103C 2 -10,-2.3 -10,-1.9 59,-0.2 2,-0.5 -0.809 66.5-139.6 -95.2 127.7 19.6 -31.0 -10.8 45 48 A V E +E 33 0C 0 57,-1.5 115,-2.2 -2,-0.5 2,-0.3 -0.809 36.9 161.3 -87.7 126.8 18.5 -32.1 -7.2 46 49 A V E -EG 32 159C 6 -14,-2.4 -14,-3.1 -2,-0.5 2,-0.5 -0.868 40.8-107.8-138.5 164.9 16.4 -29.4 -5.5 47 50 A R E -EG 31 158C 16 111,-2.6 111,-0.5 -2,-0.3 -16,-0.2 -0.844 38.8-116.9 -92.7 127.6 14.0 -28.8 -2.7 48 51 A S - 0 0 5 -18,-3.0 -19,-2.5 -2,-0.5 -1,-0.0 -0.338 10.5-143.8 -61.2 138.6 10.3 -28.2 -3.6 49 52 A P S S+ 0 0 78 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 0.428 75.2 99.5 -81.5 0.8 9.0 -24.8 -2.7 50 53 A N > - 0 0 88 1,-0.2 3,-2.0 -20,-0.1 -20,-0.3 -0.768 61.5-158.4 -91.9 111.3 5.6 -26.3 -1.8 51 54 A E T 3 S+ 0 0 113 -2,-0.8 -1,-0.2 1,-0.3 -24,-0.1 0.710 93.4 52.7 -66.4 -21.2 5.4 -26.7 2.0 52 55 A V T 3 S+ 0 0 113 -3,-0.1 -1,-0.3 -23,-0.0 2,-0.3 0.674 87.5 100.6 -84.1 -18.0 2.7 -29.3 1.6 53 56 A S < - 0 0 38 -3,-2.0 -23,-1.3 1,-0.2 3,-0.1 -0.513 55.2-161.4 -75.1 129.2 4.7 -31.4 -0.9 54 57 A K - 0 0 97 1,-0.3 -23,-0.5 -2,-0.3 -34,-0.3 0.542 34.6-149.4 -79.7 -10.5 6.3 -34.5 0.4 55 58 A G - 0 0 16 -25,-0.3 -1,-0.3 -36,-0.1 -23,-0.2 -0.346 40.3 -26.7 73.6-156.9 8.6 -34.6 -2.7 56 59 A E - 0 0 64 -25,-3.5 -36,-0.4 -36,-0.1 -25,-0.4 -0.673 66.2-105.3 -93.1 147.8 10.0 -37.8 -4.2 57 60 A P - 0 0 23 0, 0.0 23,-2.5 0, 0.0 2,-0.5 -0.474 39.5-155.8 -68.1 131.8 10.6 -41.0 -2.3 58 61 A I E -CH 18 79C 0 -40,-2.5 -40,-2.6 21,-0.2 2,-0.4 -0.960 8.4-137.2-119.1 131.3 14.3 -41.4 -1.8 59 62 A R E -CH 17 78C 97 19,-3.4 19,-2.1 -2,-0.5 2,-0.5 -0.712 13.6-156.8 -89.0 132.3 16.1 -44.7 -1.3 60 63 A I E - H 0 77C 0 -44,-2.0 -45,-3.4 -2,-0.4 -44,-0.5 -0.948 15.1-179.8-110.9 113.4 18.7 -44.7 1.4 61 64 A S E - H 0 76C 24 15,-2.6 15,-1.9 -2,-0.5 2,-0.1 -0.948 14.1-143.7-123.3 128.7 21.4 -47.4 1.1 62 65 A S E - H 0 75C 10 -2,-0.5 13,-0.2 13,-0.2 7,-0.0 -0.387 25.0-120.4 -83.6 163.2 24.4 -48.0 3.3 63 66 A Q S S+ 0 0 83 11,-1.4 2,-0.1 -2,-0.1 -1,-0.1 0.695 97.4 72.4 -67.4 -17.4 27.9 -49.1 2.5 64 67 A F S S- 0 0 103 10,-0.3 -2,-0.2 6,-0.1 9,-0.0 -0.455 87.7-121.9 -99.8 163.0 27.1 -52.1 4.8 65 68 A L + 0 0 179 -2,-0.1 -1,-0.1 -51,-0.0 2,-0.1 -0.069 66.8 133.8 -88.3 33.8 24.9 -55.1 4.4 66 69 A S - 0 0 36 2,-0.2 -4,-0.2 1,-0.1 -52,-0.1 -0.321 63.6-131.3 -90.2 158.7 22.8 -54.2 7.5 67 70 A L S S+ 0 0 146 -54,-0.1 -53,-2.5 -2,-0.1 2,-0.2 0.769 97.8 27.2 -74.3 -22.8 19.0 -54.2 8.0 68 71 A F B S-B 13 0B 84 -55,-0.2 -2,-0.2 -53,-0.0 -55,-0.2 -0.595 91.9-100.7-124.1-173.2 19.4 -50.8 9.5 69 72 A I - 0 0 1 -57,-0.5 -65,-2.2 -65,-0.3 -57,-0.2 -0.884 25.7-142.4-128.4 108.1 21.8 -47.9 9.2 70 73 A P > - 0 0 19 0, 0.0 3,-2.0 0, 0.0 -67,-0.2 -0.219 28.8-105.3 -59.6 149.3 24.6 -47.1 11.6 71 74 A R T 3 S+ 0 0 162 1,-0.3 48,-0.3 -69,-0.2 -68,-0.1 0.790 112.8 31.3 -36.4 -67.3 25.5 -43.6 12.5 72 75 A G T 3 S+ 0 0 31 46,-0.1 2,-0.3 48,-0.0 -1,-0.3 0.005 89.0 132.4 -96.2 26.8 28.7 -42.9 10.8 73 76 A S < - 0 0 3 -3,-2.0 46,-0.4 46,-0.1 2,-0.1 -0.621 60.1-123.4 -75.1 133.1 27.9 -45.2 7.9 74 77 A L - 0 0 22 -2,-0.3 -11,-1.4 44,-0.1 2,-0.3 -0.501 36.9-166.2 -66.0 148.1 28.4 -43.7 4.5 75 78 A V E -HI 62 117C 1 42,-3.0 42,-1.8 -13,-0.2 41,-0.4 -0.922 21.4-142.4-135.0 162.5 25.1 -43.8 2.3 76 79 A A E -H 61 0C 4 -15,-1.9 -15,-2.6 -2,-0.3 2,-0.4 -0.933 17.7-154.4-116.2 146.3 23.9 -43.4 -1.2 77 80 A L E +H 60 0C 0 -2,-0.3 14,-2.9 37,-0.3 2,-0.3 -0.970 18.5 173.1-125.6 132.0 20.6 -41.6 -1.9 78 81 A G E -HJ 59 90C 0 -19,-2.1 -19,-3.4 -2,-0.4 2,-0.3 -0.998 36.0-106.7-142.6 148.4 18.6 -42.3 -5.0 79 82 A F E -H 58 0C 3 10,-2.3 -21,-0.2 -2,-0.3 -47,-0.0 -0.598 19.0-145.7 -69.5 134.9 15.2 -41.4 -6.5 80 83 A A S S+ 0 0 46 -23,-2.5 -1,-0.1 -2,-0.3 -22,-0.1 0.782 103.3 28.0 -68.7 -28.3 12.8 -44.4 -6.3 81 84 A N S S- 0 0 116 -24,-0.4 -1,-0.3 8,-0.1 3,-0.1 -0.668 89.6-169.5-129.8 77.5 11.4 -43.0 -9.6 82 85 A P - 0 0 46 0, 0.0 8,-0.0 0, 0.0 -4,-0.0 -0.215 37.6 -84.3 -72.3 155.2 14.3 -41.1 -11.4 83 86 A P > - 0 0 26 0, 0.0 3,-1.7 0, 0.0 -4,-0.0 -0.303 47.0-109.9 -54.6 143.6 13.8 -38.8 -14.5 84 87 A S T 3 S+ 0 0 130 1,-0.2 -43,-0.0 -3,-0.1 0, 0.0 0.728 113.2 56.3 -53.5 -25.7 13.8 -41.0 -17.6 85 88 A a T 3 S+ 0 0 40 -43,-0.1 2,-0.4 2,-0.0 -1,-0.2 0.495 81.3 93.7 -88.9 -10.3 17.2 -39.5 -18.8 86 89 A A S < S- 0 0 12 -3,-1.7 20,-0.3 1,-0.1 22,-0.1 -0.711 72.7-139.9 -74.6 145.8 19.3 -40.3 -15.7 87 90 A A S S+ 0 0 36 18,-3.3 21,-0.2 -2,-0.4 19,-0.2 0.744 83.7 4.4 -75.0 -30.1 21.1 -43.6 -16.1 88 91 A S S S- 0 0 20 17,-0.6 17,-0.4 19,-0.2 -9,-0.1 -0.933 76.4-112.6-145.8 165.1 20.5 -44.6 -12.5 89 92 A P S S+ 0 0 39 0, 0.0 -10,-2.3 0, 0.0 2,-0.2 0.593 75.2 115.5 -77.4 -4.0 18.6 -43.0 -9.6 90 93 A W B -J 78 0C 47 -12,-0.3 15,-0.3 1,-0.1 -12,-0.3 -0.448 60.7-128.6 -86.5 143.4 21.6 -42.2 -7.4 91 94 A W + 0 0 0 -14,-2.9 2,-0.3 -2,-0.2 -14,-0.2 -0.402 27.4 179.4 -78.6 155.7 22.8 -38.7 -6.5 92 95 A T E -K 103 0C 14 11,-2.5 11,-2.7 -2,-0.1 2,-0.5 -0.930 26.6-115.7-147.8 165.1 26.3 -37.5 -7.0 93 96 A V E -K 102 0C 21 20,-0.4 2,-0.4 -2,-0.3 9,-0.2 -0.938 25.1-163.7-112.6 128.6 28.3 -34.3 -6.4 94 97 A V E -K 101 0C 69 7,-3.2 7,-2.3 -2,-0.5 5,-0.0 -0.905 17.3-126.7-111.7 130.9 29.8 -32.3 -9.3 95 98 A D + 0 0 131 -2,-0.4 3,-0.1 5,-0.2 6,-0.0 -0.308 37.2 162.8 -67.4 161.4 32.5 -29.6 -9.0 96 99 A S - 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