==== 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 27-OCT-05 2ESU . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSOPHOCARPUS TETRAGONOLOBUS; . AUTHOR J.K.DATTAGUPTA,U.SEN,J.DASGUPTA,S.KHAMRUI . 173 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9828.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 107 61.8 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 . 62 35.8 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 1.2 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 . 22 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 7.5 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 . 6 2 2 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 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 6 A D 0 0 95 0, 0.0 2,-0.8 0, 0.0 68,-0.1 0.000 360.0 360.0 360.0 146.9 52.2 8.6 15.0 2 7 A L + 0 0 13 65,-0.5 8,-2.0 8,-0.1 2,-0.3 -0.802 360.0 174.7 -91.7 111.6 50.1 9.6 12.0 3 8 A V B -A 9 0A 12 -2,-0.8 167,-0.4 6,-0.2 6,-0.2 -0.907 23.5-124.6-118.2 145.3 46.4 9.6 13.1 4 9 A D > - 0 0 7 4,-3.4 3,-2.5 -2,-0.3 122,-0.3 -0.240 37.7 -87.9 -84.7 175.8 43.4 10.7 11.0 5 10 A A T 3 S+ 0 0 31 165,-3.0 166,-0.1 1,-0.3 121,-0.1 0.719 127.8 50.5 -53.4 -25.1 40.8 13.4 11.7 6 11 A E T 3 S- 0 0 131 164,-0.4 -1,-0.3 2,-0.2 3,-0.1 0.321 122.8-100.8 -98.7 6.7 38.7 10.8 13.6 7 12 A G S < S+ 0 0 44 -3,-2.5 2,-0.3 1,-0.3 -2,-0.1 0.529 81.4 124.4 89.1 7.4 41.5 9.6 15.8 8 13 A N - 0 0 99 1,-0.1 -4,-3.4 3,-0.0 -1,-0.3 -0.745 69.1 -91.7-104.6 150.5 42.4 6.4 13.9 9 14 A L B -A 3 0A 86 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.230 44.0-112.4 -56.5 141.1 45.7 5.2 12.5 10 15 A V - 0 0 1 -8,-2.0 57,-2.0 57,-0.2 2,-0.3 -0.612 33.3-123.5 -77.3 132.1 46.3 6.3 8.9 11 16 A E B > -B 66 0B 93 -2,-0.3 3,-2.3 55,-0.2 47,-0.3 -0.593 22.0-109.4 -82.6 136.6 46.4 3.2 6.6 12 17 A Q T 3 S+ 0 0 48 53,-2.3 47,-0.2 -2,-0.3 3,-0.1 -0.443 106.7 4.7 -61.6 122.2 49.4 2.5 4.4 13 18 A G T 3 S+ 0 0 16 45,-2.8 -1,-0.3 1,-0.3 46,-0.2 0.531 101.6 138.4 79.2 4.4 48.3 3.2 0.8 14 19 A G E < -C 58 0C 10 -3,-2.3 44,-2.0 44,-0.5 2,-0.4 -0.441 53.6-113.9 -82.2 158.8 44.9 4.5 2.0 15 20 A T E +C 57 0C 38 42,-0.2 158,-2.4 158,-0.2 2,-0.3 -0.791 38.0 168.4-100.2 134.8 43.1 7.5 0.6 16 21 A Y E -CD 56 172C 2 40,-2.9 40,-3.8 -2,-0.4 2,-0.5 -0.938 35.0-121.1-138.9 158.5 42.5 10.7 2.5 17 22 A Y E - D 0 171C 50 154,-2.9 154,-2.4 -2,-0.3 2,-0.9 -0.862 25.7-141.4 -98.2 133.8 41.4 14.3 2.0 18 23 A L E + D 0 170C 1 -2,-0.5 11,-0.3 36,-0.4 152,-0.2 -0.856 31.9 175.3-100.1 100.7 44.0 16.8 3.2 19 24 A L E - D 0 169C 32 150,-2.2 150,-2.4 -2,-0.9 9,-0.1 -0.733 32.3-101.3-108.2 154.1 42.0 19.6 4.8 20 25 A P - 0 0 12 0, 0.0 148,-0.2 0, 0.0 6,-0.1 -0.359 20.3-132.0 -71.9 153.6 43.1 22.7 6.7 21 26 A H S S+ 0 0 56 146,-0.3 2,-0.6 1,-0.1 147,-0.1 0.955 98.3 58.1 -65.8 -51.8 43.0 22.8 10.5 22 27 A I S > S- 0 0 73 1,-0.1 3,-2.3 145,-0.1 4,-0.2 -0.730 81.2-144.7 -85.0 118.5 41.3 26.2 10.4 23 28 A W G > S+ 0 0 237 -2,-0.6 3,-1.2 1,-0.3 -1,-0.1 0.816 97.4 60.3 -50.6 -36.9 38.0 26.0 8.5 24 29 A A G 3 S+ 0 0 82 1,-0.2 -1,-0.3 -3,-0.0 3,-0.1 0.615 86.5 77.0 -69.8 -13.3 38.5 29.6 7.2 25 30 A H G < S- 0 0 103 -3,-2.3 2,-0.3 1,-0.2 -1,-0.2 0.535 104.4-101.9 -77.8 -5.4 41.8 28.6 5.5 26 31 A G < - 0 0 6 -3,-1.2 -1,-0.2 -4,-0.2 23,-0.1 -0.836 40.9 -54.6 127.4-164.1 40.2 26.9 2.5 27 32 A G - 0 0 3 19,-0.7 25,-0.2 -2,-0.3 22,-0.1 -0.096 65.5 -57.6-104.1-156.2 39.3 23.5 1.1 28 33 A G - 0 0 0 23,-2.0 18,-3.0 20,-0.3 2,-0.3 0.007 61.3 -79.8 -78.2-171.9 41.2 20.3 0.3 29 34 A I E +E 45 0C 1 23,-0.5 25,-3.3 -11,-0.3 16,-0.2 -0.718 57.9 140.5 -96.1 139.8 44.2 19.7 -2.0 30 35 A E E -E 44 0C 41 14,-3.0 14,-2.5 -2,-0.3 2,-0.3 -0.721 42.0 -80.4-150.8-158.4 43.8 19.4 -5.8 31 36 A T E -E 43 0C 36 12,-0.2 2,-0.3 -2,-0.2 12,-0.2 -0.782 26.8-174.4-121.4 164.3 45.5 20.4 -9.1 32 37 A A E -E 42 0C 14 10,-1.6 10,-2.5 -2,-0.3 2,-0.7 -0.982 27.6-120.8-152.2 150.1 45.8 23.4 -11.4 33 38 A K + 0 0 128 -2,-0.3 2,-0.3 7,-0.3 -2,-0.0 -0.869 42.9 165.0 -98.2 117.8 47.4 24.0 -14.8 34 39 A T > - 0 0 9 -2,-0.7 3,-2.2 5,-0.3 7,-0.1 -0.822 46.0 -3.9-127.5 167.7 50.0 26.8 -14.6 35 40 A G T 3 S- 0 0 72 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 -0.233 126.4 -28.7 52.5-131.5 52.8 28.1 -16.8 36 41 A N T 3 S+ 0 0 169 2,-0.0 -1,-0.2 3,-0.0 -3,-0.0 0.143 91.7 144.2-103.4 18.9 53.2 25.9 -19.8 37 42 A E < - 0 0 31 -3,-2.2 5,-0.0 1,-0.1 -4,-0.0 -0.321 49.2-140.8 -59.8 137.8 51.9 22.6 -18.2 38 43 A P S S- 0 0 77 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.735 83.3 -0.7 -71.4 -25.6 49.9 20.5 -20.7 39 44 A a S S- 0 0 10 -5,-0.1 2,-1.1 -7,-0.1 -5,-0.3 -0.883 110.8 -51.5-151.2 177.3 47.4 19.6 -18.0 40 45 A P + 0 0 46 0, 0.0 -7,-0.3 0, 0.0 44,-0.1 -0.435 67.6 144.8 -63.5 98.7 46.9 20.3 -14.3 41 46 A L + 0 0 4 -2,-1.1 61,-2.3 -9,-0.5 2,-0.5 0.295 39.5 97.3-116.9 5.9 50.3 19.4 -12.8 42 47 A T E S-EF 32 101C 2 -10,-2.5 -10,-1.6 59,-0.2 2,-0.6 -0.854 70.2-135.3 -99.6 127.7 50.5 22.1 -10.1 43 48 A V E +E 31 0C 0 57,-1.7 115,-2.5 -2,-0.5 2,-0.3 -0.730 39.1 161.3 -85.2 122.2 49.5 21.0 -6.6 44 49 A V E -EG 30 157C 5 -14,-2.5 -14,-3.0 -2,-0.6 2,-0.6 -0.872 45.2-105.3-136.7 167.6 47.3 23.6 -5.0 45 50 A R E -EG 29 156C 15 111,-2.2 111,-0.6 -2,-0.3 -16,-0.2 -0.868 58.1 -95.9 -95.0 125.2 44.7 24.2 -2.2 46 51 A S - 0 0 1 -18,-3.0 -19,-0.7 -2,-0.6 -1,-0.1 0.130 16.3-133.5 -40.5 148.7 41.3 24.3 -3.7 47 52 A P S S+ 0 0 92 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.263 90.4 75.8 -87.6 7.1 39.6 27.7 -4.5 48 53 A N > - 0 0 91 -20,-0.2 3,-1.3 1,-0.1 -20,-0.3 -0.951 66.4-157.7-129.0 113.1 36.4 26.4 -2.8 49 54 A E T 3 S+ 0 0 141 -2,-0.5 -23,-0.1 1,-0.3 -1,-0.1 0.681 94.0 54.7 -58.8 -23.7 36.2 26.3 1.0 50 55 A V T 3 S+ 0 0 133 -23,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.663 88.4 99.9 -86.5 -17.0 33.4 23.6 0.9 51 56 A S < - 0 0 38 -3,-1.3 -23,-2.0 1,-0.1 3,-0.1 -0.489 59.5-156.9 -76.6 137.3 35.4 21.3 -1.2 52 57 A K - 0 0 99 1,-0.3 -23,-0.5 -25,-0.2 -34,-0.3 0.494 40.2-146.5 -85.2 -4.6 37.3 18.3 0.3 53 58 A G - 0 0 14 -25,-0.3 -1,-0.3 -5,-0.1 -23,-0.2 -0.318 43.3 -18.0 73.0-157.0 39.5 18.4 -2.7 54 59 A E - 0 0 61 -25,-3.3 -36,-0.4 -36,-0.1 2,-0.4 -0.569 68.5-107.8 -88.0 145.7 41.1 15.3 -4.2 55 60 A P - 0 0 21 0, 0.0 23,-2.4 0, 0.0 2,-0.5 -0.590 40.9-150.7 -71.5 127.9 41.4 11.9 -2.4 56 61 A I E -CH 16 77C 0 -40,-3.8 -40,-2.9 -2,-0.4 2,-0.4 -0.895 7.2-139.9-109.9 129.5 45.1 11.5 -1.6 57 62 A R E -CH 15 76C 115 19,-3.7 19,-2.0 -2,-0.5 2,-0.5 -0.703 18.3-159.3 -84.2 129.3 47.0 8.2 -1.3 58 63 A I E +CH 14 75C 0 -44,-2.0 -45,-2.8 -2,-0.4 -44,-0.5 -0.951 16.7 170.5-115.3 120.3 49.5 8.2 1.6 59 64 A S E - H 0 74C 13 15,-2.3 15,-3.2 -2,-0.5 2,-0.2 -0.981 19.0-159.1-134.6 142.2 52.4 5.7 1.5 60 65 A S E - H 0 73C 9 -2,-0.4 13,-0.2 2,-0.3 4,-0.1 -0.525 39.3-105.0-103.6 175.4 55.6 5.1 3.5 61 66 A Q S S+ 0 0 120 11,-0.6 2,-0.3 -2,-0.2 12,-0.1 0.377 92.7 91.2 -83.5 7.3 58.6 3.1 2.3 62 67 A F S S- 0 0 95 6,-0.0 2,-1.1 2,-0.0 -2,-0.3 -0.768 81.2-120.7-109.8 150.4 57.6 0.2 4.6 63 68 A L + 0 0 186 -2,-0.3 2,-0.3 2,-0.0 3,-0.1 -0.754 66.8 126.0 -82.5 104.0 55.5 -2.9 4.2 64 69 A S - 0 0 55 -2,-1.1 -4,-0.1 -4,-0.1 -52,-0.1 -0.978 69.3-125.0-156.6 160.6 52.9 -2.2 7.0 65 70 A L S S+ 0 0 138 -2,-0.3 -53,-2.3 1,-0.1 2,-0.3 0.831 100.0 31.2 -78.9 -32.1 49.2 -1.9 7.5 66 71 A F B S-B 11 0B 78 -55,-0.3 -55,-0.2 -3,-0.1 -1,-0.1 -0.871 100.4 -87.2-125.4 158.2 49.6 1.6 8.9 67 72 A I - 0 0 13 -57,-2.0 -65,-0.5 -2,-0.3 -57,-0.2 -0.476 55.6-119.2 -64.1 117.4 52.0 4.5 8.3 68 73 A P > - 0 0 35 0, 0.0 3,-1.7 0, 0.0 2,-0.1 -0.190 35.8 -83.5 -60.2 150.2 54.9 3.8 10.7 69 74 A R T 3 S- 0 0 191 1,-0.3 0, 0.0 -68,-0.1 0, 0.0 -0.330 109.5 -5.0 -57.0 122.0 55.8 6.2 13.5 70 75 A G T 3 S+ 0 0 53 1,-0.2 -1,-0.3 -3,-0.1 2,-0.1 0.656 96.0 146.9 67.8 19.9 58.1 9.0 12.1 71 76 A S < - 0 0 13 -3,-1.7 46,-0.4 1,-0.1 -1,-0.2 -0.461 52.1-108.5 -87.9 159.3 58.5 7.6 8.6 72 77 A L - 0 0 29 -2,-0.1 -11,-0.6 44,-0.1 2,-0.3 -0.485 40.4-158.3 -77.2 155.2 58.9 9.5 5.4 73 78 A V E -HI 60 115C 1 42,-2.8 42,-1.7 -13,-0.2 41,-0.4 -0.951 17.1-140.3-138.4 159.0 55.9 9.4 3.1 74 79 A A E -H 59 0C 3 -15,-3.2 -15,-2.3 -2,-0.3 2,-0.4 -0.874 20.6-153.9-111.5 147.7 55.0 9.8 -0.5 75 80 A L E +H 58 0C 0 -2,-0.4 14,-3.3 37,-0.3 2,-0.3 -0.983 19.2 166.4-126.6 135.7 51.7 11.6 -1.4 76 81 A G E -HJ 57 88C 0 -19,-2.0 -19,-3.7 -2,-0.4 2,-0.3 -1.000 39.1-104.4-151.4 152.6 49.7 11.1 -4.6 77 82 A F E -H 56 0C 2 10,-2.0 -21,-0.2 -2,-0.3 -47,-0.0 -0.588 21.7-145.5 -75.6 129.5 46.3 11.7 -6.2 78 83 A A S S+ 0 0 41 -23,-2.4 -1,-0.2 -2,-0.3 -22,-0.1 0.862 102.1 31.2 -60.7 -34.1 44.2 8.6 -6.3 79 84 A N S S- 0 0 114 -24,-0.4 -1,-0.3 8,-0.1 -2,-0.0 -0.722 89.6-171.1-126.5 79.6 42.9 9.9 -9.7 80 85 A P - 0 0 47 0, 0.0 -39,-0.1 0, 0.0 2,-0.1 -0.167 31.9 -90.2 -69.3 161.2 45.7 11.9 -11.3 81 86 A P > - 0 0 24 0, 0.0 3,-1.5 0, 0.0 -42,-0.1 -0.386 42.6-106.7 -70.0 154.7 45.4 14.1 -14.4 82 87 A S T 3 S+ 0 0 121 1,-0.2 -43,-0.0 -2,-0.1 0, 0.0 0.791 112.5 53.0 -50.9 -42.1 46.0 12.4 -17.7 83 88 A a T 3 S+ 0 0 37 -43,-0.0 2,-0.3 2,-0.0 -1,-0.2 0.511 83.9 102.2 -80.8 -1.9 49.4 13.9 -18.6 84 89 A A < - 0 0 15 -3,-1.5 20,-0.3 1,-0.1 22,-0.1 -0.611 67.1-144.1 -80.6 139.9 51.1 12.9 -15.3 85 90 A A S S- 0 0 26 18,-3.0 19,-0.2 -2,-0.3 -1,-0.1 0.804 82.9 -1.5 -72.3 -29.4 53.4 9.9 -15.6 86 91 A S S S- 0 0 21 17,-0.7 17,-0.3 19,-0.2 -1,-0.2 -0.945 74.8-107.3-151.8 168.9 52.3 8.8 -12.1 87 92 A P S S+ 0 0 42 0, 0.0 -10,-2.0 0, 0.0 2,-0.1 0.633 78.3 116.2 -77.4 -12.5 50.1 10.0 -9.2 88 93 A W B -J 76 0C 53 -12,-0.3 15,-0.5 1,-0.1 -12,-0.3 -0.311 60.9-132.6 -70.5 136.2 53.0 11.0 -7.0 89 94 A W - 0 0 0 -14,-3.3 2,-0.3 13,-0.1 -14,-0.3 -0.505 28.3-179.7 -78.0 150.6 53.8 14.6 -5.8 90 95 A T E -K 101 0C 10 11,-2.7 11,-3.2 -2,-0.2 2,-0.6 -0.953 28.8-114.9-147.0 160.4 57.4 15.7 -6.1 91 96 A V E -K 100 0C 20 20,-0.5 2,-0.4 -2,-0.3 9,-0.2 -0.906 31.9-167.8-106.0 120.1 59.3 18.9 -5.3 92 97 A V E -K 99 0C 69 7,-2.8 7,-2.4 -2,-0.6 -2,-0.0 -0.890 18.8-121.0-112.4 135.9 60.7 20.8 -8.3 93 98 A D + 0 0 137 -2,-0.4 3,-0.0 5,-0.2 -1,-0.0 -0.264 37.0 164.6 -69.5 157.3 63.2 23.7 -8.3 94 99 A S > - 0 0 45 1,-0.0 3,-1.6 0, 0.0 -1,-0.0 -0.966 54.1 -88.5-162.8 168.5 62.3 27.0 -9.8 95 100 A P T 3 S+ 0 0 127 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 0.832 128.7 43.1 -55.2 -32.5 63.5 30.7 -9.8 96 101 A Q T 3 S- 0 0 160 1,-0.3 -3,-0.0 -3,-0.0 0, 0.0 0.419 125.9 -87.3 -94.7 -0.5 61.3 31.3 -6.8 97 102 A G < - 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