==== 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 30-JUN-09 3I2X . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSOPHOCARPUS TETRAGONOLOBUS; . AUTHOR U.SEN,S.KHAMRUI,J.DASGUPTA,J.K.DATTAGUPTA,S.MAJUMDER . 359 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20075.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 60.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 115 32.0 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 . 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 . 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 . 53 14.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 5.6 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 . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 16 3 3 5 5 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 2 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 3 A M 0 0 224 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 177.4 -20.7 -3.2 52.9 2 4 A D + 0 0 68 1,-0.1 4,-0.1 4,-0.0 3,-0.0 -0.896 360.0 135.8-131.1 105.9 -17.2 -2.7 51.4 3 5 A D + 0 0 89 -2,-0.5 69,-0.8 2,-0.1 2,-0.3 -0.217 50.7 74.6-145.8 49.1 -14.2 -2.7 53.7 4 6 A D B S-A 71 0A 37 67,-0.3 2,-0.1 69,-0.0 69,-0.0 -0.897 96.2 -73.6-147.3 162.5 -11.3 -4.7 52.1 5 7 A L - 0 0 6 65,-2.9 8,-2.8 -2,-0.3 2,-0.4 -0.432 51.9-157.0 -67.1 138.6 -9.2 -3.6 49.2 6 8 A V B -B 12 0B 3 6,-0.3 167,-0.4 -2,-0.1 6,-0.2 -0.971 4.0-135.0-126.6 130.4 -11.0 -3.7 45.9 7 9 A D > - 0 0 1 4,-2.2 3,-2.7 -2,-0.4 122,-0.3 -0.113 38.0 -87.8 -76.7 171.7 -9.7 -4.0 42.3 8 10 A A T 3 S+ 0 0 27 165,-4.4 166,-0.1 1,-0.3 -1,-0.1 0.501 126.7 48.1 -57.4 -4.5 -10.5 -2.2 39.0 9 11 A E T 3 S- 0 0 124 164,-0.3 -1,-0.3 2,-0.2 165,-0.1 0.405 120.6-100.1-118.0 0.3 -13.2 -4.7 38.3 10 12 A G S < S+ 0 0 51 -3,-2.7 2,-0.4 1,-0.3 -2,-0.1 0.686 79.0 125.8 92.0 19.6 -15.0 -4.7 41.7 11 13 A N - 0 0 92 -4,-0.1 -4,-2.2 1,-0.0 -1,-0.3 -0.924 68.6 -98.8-115.0 138.9 -13.5 -7.9 43.2 12 14 A L B -B 6 0B 72 -2,-0.4 -6,-0.3 -6,-0.2 2,-0.2 -0.159 47.6-106.5 -48.9 140.9 -11.8 -8.1 46.6 13 15 A V - 0 0 0 -8,-2.8 2,-0.6 57,-0.2 57,-0.3 -0.542 27.2-121.7 -74.5 135.2 -8.0 -8.0 46.2 14 16 A E > - 0 0 107 -2,-0.2 3,-2.9 55,-0.1 2,-0.3 -0.687 29.7-120.3 -79.3 117.9 -6.2 -11.4 46.8 15 17 A N T 3 S+ 0 0 28 53,-3.2 47,-0.2 -2,-0.6 3,-0.1 -0.439 101.2 15.3 -61.1 118.5 -3.7 -10.8 49.6 16 18 A G T 3 S+ 0 0 26 45,-3.0 -1,-0.3 -2,-0.3 46,-0.2 0.448 102.3 127.7 95.3 3.1 -0.4 -11.6 48.0 17 19 A G < - 0 0 8 -3,-2.9 44,-1.8 44,-0.5 2,-0.6 -0.363 64.9-102.6 -89.7 171.1 -1.7 -11.5 44.4 18 20 A T E +C 60 0C 34 42,-0.2 158,-2.7 158,-0.2 2,-0.4 -0.845 44.1 163.8 -98.5 119.1 -0.4 -9.6 41.4 19 21 A Y E -CD 59 175C 8 40,-2.4 40,-0.7 -2,-0.6 156,-0.3 -0.999 35.8-121.5-133.9 128.9 -2.4 -6.5 40.5 20 22 A Y E -CD 58 174C 26 154,-4.8 154,-2.1 -2,-0.4 2,-1.1 -0.478 18.5-131.0 -70.1 138.6 -1.1 -3.7 38.1 21 23 A L E + D 0 173C 1 36,-0.6 11,-0.4 152,-0.2 152,-0.2 -0.762 40.2 175.6 -94.8 99.0 -0.9 -0.2 39.6 22 24 A L E - D 0 172C 26 150,-2.2 150,-2.2 -2,-1.1 2,-0.1 -0.684 26.0-103.5-106.8 156.6 -2.7 1.9 36.9 23 25 A P E - D 0 171C 25 0, 0.0 148,-0.2 0, 0.0 -1,-0.1 -0.400 8.7-137.5 -82.9 157.1 -3.6 5.5 36.6 24 26 A H S S+ 0 0 74 146,-1.0 2,-0.3 -2,-0.1 147,-0.1 0.260 90.9 56.6 -87.9 0.5 -7.0 7.3 36.9 25 27 A I S S- 0 0 89 1,-0.2 3,-0.1 145,-0.2 145,-0.0 -0.839 72.5-140.2-130.4 168.6 -6.1 9.4 33.8 26 28 A W S S+ 0 0 216 -2,-0.3 2,-2.5 1,-0.1 3,-0.2 0.822 85.0 33.9 -97.3 -90.3 -5.1 8.7 30.3 27 29 A A S S+ 0 0 74 1,-0.2 -1,-0.1 26,-0.0 3,-0.1 0.105 100.4 85.8 -61.5 31.8 -2.4 10.6 28.4 28 30 A H S S- 0 0 113 -2,-2.5 -1,-0.2 1,-0.5 2,-0.1 -0.186 101.1 -56.8-128.6 47.1 -0.4 11.1 31.5 29 31 A G - 0 0 1 -3,-0.2 -1,-0.5 21,-0.1 -4,-0.1 -0.216 52.8-110.1 104.9 162.5 1.8 8.0 32.0 30 32 A G - 0 0 3 19,-2.1 25,-0.2 1,-0.3 22,-0.1 -0.023 50.8 -42.0-110.4-148.1 1.4 4.3 32.3 31 33 A G S S- 0 0 0 23,-1.2 18,-3.3 20,-0.3 2,-0.5 0.000 73.4 -78.0 -70.5-172.6 1.6 1.5 34.8 32 34 A I E +Kl 48 56D 0 23,-0.5 25,-3.1 -11,-0.4 16,-0.2 -0.809 58.3 151.2-100.3 129.0 4.5 1.2 37.3 33 35 A E E -K 47 0D 52 14,-2.4 14,-1.0 -2,-0.5 2,-0.2 -0.343 38.5 -94.5-126.5-154.6 7.9 -0.1 36.4 34 36 A T E -K 46 0D 30 12,-0.2 2,-0.3 -2,-0.1 12,-0.2 -0.684 28.1-169.3-122.8 177.9 11.6 0.2 37.3 35 37 A A E -K 45 0D 14 10,-1.0 10,-1.8 -2,-0.2 2,-1.0 -0.897 26.9-124.0-171.0 138.0 14.4 2.4 36.0 36 38 A K + 0 0 131 7,-0.3 2,-0.3 -2,-0.3 -2,-0.0 -0.812 44.6 171.3 -90.7 107.1 18.2 2.5 36.4 37 39 A T > - 0 0 7 -2,-1.0 3,-0.8 5,-0.3 2,-0.4 -0.856 47.4 -10.9-117.2 154.1 18.8 6.1 37.6 38 40 A G T 3 S- 0 0 74 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 -0.464 125.6 -27.1 66.2-118.9 21.9 7.7 38.9 39 41 A N T 3 S+ 0 0 173 -2,-0.4 -1,-0.2 3,-0.0 -3,-0.0 -0.269 90.5 131.1-129.7 48.6 24.6 5.1 39.6 40 42 A E < - 0 0 29 -3,-0.8 5,-0.0 1,-0.1 -4,-0.0 -0.809 57.7-135.4 -95.3 137.9 22.6 1.9 40.4 41 43 A P S S+ 0 0 88 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.580 88.0 13.2 -72.9 -2.7 23.9 -1.0 38.3 42 44 A a S S- 0 0 18 -5,-0.1 2,-1.4 -7,-0.1 -5,-0.3 -0.972 108.7 -64.6-161.4 162.1 20.3 -2.0 37.6 43 45 A P + 0 0 40 0, 0.0 -7,-0.3 0, 0.0 43,-0.1 -0.354 62.0 149.4 -60.2 91.8 16.9 -0.4 37.8 44 46 A L + 0 0 8 -2,-1.4 61,-3.2 -9,-0.3 2,-0.5 0.467 49.2 93.4 -99.2 -6.4 16.6 -0.1 41.6 45 47 A T E -KM 35 104D 2 -10,-1.8 -10,-1.0 59,-0.2 2,-0.6 -0.772 69.5-144.1 -94.6 125.4 14.4 2.9 41.1 46 48 A V E +K 34 0D 1 57,-1.6 115,-1.9 -2,-0.5 57,-0.3 -0.779 36.1 155.0 -89.1 117.4 10.6 2.5 41.0 47 49 A V E -KN 33 160D 5 -14,-1.0 -14,-2.4 -2,-0.6 2,-0.4 -0.790 45.4 -92.0-134.6 175.5 9.0 5.0 38.5 48 50 A R E -KN 32 159D 22 111,-2.3 111,-0.6 -2,-0.2 -16,-0.2 -0.783 51.3 -99.4 -94.6 137.0 5.9 5.4 36.3 49 51 A S - 0 0 1 -18,-3.3 -19,-2.1 -2,-0.4 -1,-0.1 -0.181 18.1-144.4 -54.3 138.3 6.1 4.0 32.8 50 52 A P S S+ 0 0 90 0, 0.0 2,-0.5 0, 0.0 -1,-0.2 0.140 81.3 89.3 -89.6 19.9 6.8 6.7 30.1 51 53 A N > - 0 0 69 -20,-0.2 3,-2.0 1,-0.1 -20,-0.3 -0.928 63.9-160.5-123.5 105.9 4.5 4.7 27.9 52 54 A E T 3 S+ 0 0 77 -2,-0.5 -24,-0.1 1,-0.3 -1,-0.1 0.659 91.0 57.1 -58.7 -17.8 0.8 5.7 28.0 53 55 A V T 3 S+ 0 0 131 -26,-0.1 2,-0.3 -23,-0.1 -1,-0.3 0.251 87.9 100.3-100.9 16.4 -0.2 2.3 26.5 54 56 A S < - 0 0 34 -3,-2.0 -23,-1.2 1,-0.1 3,-0.1 -0.775 59.4-153.9-104.1 145.2 1.5 0.1 29.2 55 57 A K - 0 0 99 -2,-0.3 -23,-0.5 1,-0.3 -34,-0.2 0.558 45.9-141.6 -86.2 -11.0 -0.0 -1.7 32.1 56 58 A G B -l 32 0D 18 -25,-0.4 -1,-0.3 -36,-0.1 -23,-0.2 -0.378 43.6 -24.0 81.6-163.9 3.4 -1.4 33.8 57 59 A E - 0 0 54 -25,-3.1 2,-0.8 -36,-0.1 -36,-0.6 -0.632 67.2-111.4 -86.2 139.6 4.9 -4.2 35.9 58 60 A P E -C 20 0C 24 0, 0.0 23,-2.3 0, 0.0 24,-0.3 -0.616 42.2-155.9 -74.4 110.9 2.7 -6.7 37.7 59 61 A I E -CE 19 80C 0 -2,-0.8 -40,-2.4 -40,-0.7 2,-0.4 -0.594 10.8-133.5 -91.4 147.6 3.0 -5.9 41.4 60 62 A R E -CE 18 79C 95 19,-3.5 19,-1.9 -42,-0.2 2,-0.6 -0.828 15.8-160.7 -98.6 134.9 2.4 -8.1 44.5 61 63 A I E + E 0 78C 0 -44,-1.8 -45,-3.0 -2,-0.4 -44,-0.5 -0.890 17.9 172.4-118.0 101.3 0.4 -6.6 47.3 62 64 A S E - E 0 77C 19 15,-2.6 15,-2.9 -2,-0.6 -47,-0.1 -0.892 35.7-163.9-119.3 145.1 0.8 -8.3 50.7 63 65 A S - 0 0 5 -2,-0.4 -1,-0.1 13,-0.2 3,-0.1 0.556 41.4-132.5 -87.5 -11.4 -0.4 -7.6 54.2 64 66 A R S S+ 0 0 106 1,-0.3 2,-0.2 13,-0.1 -2,-0.1 0.787 74.6 109.8 58.4 29.2 2.3 -10.0 55.3 65 67 A L S S- 0 0 118 2,-0.2 2,-0.9 0, 0.0 -1,-0.3 -0.685 86.3 -97.3-122.8 174.8 -0.7 -11.4 57.4 66 68 A R S S+ 0 0 256 -2,-0.2 2,-0.3 -3,-0.1 3,-0.0 -0.419 80.8 111.6 -94.7 57.8 -2.9 -14.5 57.3 67 69 A S - 0 0 58 -2,-0.9 -4,-0.2 2,-0.1 -2,-0.2 -0.947 65.5-139.9-129.1 150.1 -5.9 -13.1 55.4 68 70 A A S S+ 0 0 67 -2,-0.3 -53,-3.2 -54,-0.1 2,-0.2 0.711 93.7 30.5 -78.2 -20.8 -7.1 -13.9 51.9 69 71 A F S S- 0 0 74 -55,-0.3 -55,-0.1 -53,-0.1 -2,-0.1 -0.608 83.9-113.2-124.1-174.5 -7.8 -10.2 51.5 70 72 A I - 0 0 0 -57,-0.3 -65,-2.9 -65,-0.2 -57,-0.2 -0.949 28.9-134.8-130.5 108.4 -6.4 -6.9 52.7 71 73 A P B > -A 4 0A 49 0, 0.0 3,-1.3 0, 0.0 -67,-0.3 -0.138 36.4 -88.6 -57.7 156.0 -8.5 -4.7 55.0 72 74 A R T 3 S+ 0 0 127 -69,-0.8 3,-0.1 1,-0.2 49,-0.1 -0.355 111.3 16.6 -65.5 146.6 -8.8 -1.0 54.3 73 75 A G T 3 S+ 0 0 40 47,-0.4 -1,-0.2 1,-0.2 2,-0.1 0.308 92.4 134.4 75.3 -11.8 -6.1 1.1 56.0 74 76 A S < - 0 0 28 -3,-1.3 46,-0.5 1,-0.1 -1,-0.2 -0.396 61.4-109.0 -71.0 148.5 -3.9 -1.9 56.6 75 77 A L E -F 119 0C 43 44,-0.1 2,-0.3 -12,-0.1 44,-0.2 -0.434 41.6-178.7 -72.0 151.4 -0.2 -1.6 55.9 76 78 A V E -F 118 0C 0 42,-2.8 42,-1.1 -2,-0.1 2,-0.4 -0.984 26.3-129.4-150.4 155.9 1.0 -3.6 52.9 77 79 A A E -E 62 0C 0 -15,-2.9 -15,-2.6 -2,-0.3 2,-0.4 -0.912 21.8-155.0-107.3 135.4 4.3 -4.3 51.1 78 80 A L E +E 61 0C 0 -2,-0.4 14,-2.3 37,-0.4 2,-0.3 -0.927 22.0 166.2-111.0 134.9 4.3 -3.8 47.3 79 81 A G E -EG 60 91C 0 -19,-1.9 -19,-3.5 -2,-0.4 12,-0.3 -0.995 38.7 -93.9-154.2 147.4 6.8 -5.7 45.2 80 82 A F E -E 59 0C 2 10,-1.6 -21,-0.2 -2,-0.3 -47,-0.0 -0.365 17.7-149.8 -65.1 122.0 7.6 -6.7 41.6 81 83 A A S S+ 0 0 31 -23,-2.3 -1,-0.1 1,-0.3 -22,-0.1 0.866 105.0 22.2 -54.8 -37.2 6.3 -10.1 40.4 82 84 A N S S- 0 0 117 -24,-0.3 -1,-0.3 8,-0.1 3,-0.1 -0.606 95.0-175.2-132.8 71.9 9.4 -10.1 38.2 83 85 A P - 0 0 43 0, 0.0 8,-0.1 0, 0.0 -4,-0.0 -0.114 36.7 -74.3 -67.0 162.2 11.9 -7.7 39.9 84 86 A P > - 0 0 24 0, 0.0 2,-2.2 0, 0.0 3,-1.2 -0.220 46.5-114.3 -56.6 141.9 15.3 -6.6 38.6 85 87 A S T 3 S+ 0 0 131 1,-0.2 3,-0.0 -3,-0.1 -3,-0.0 -0.309 105.3 57.3 -79.6 57.8 18.0 -9.2 38.9 86 88 A a T 3 S+ 0 0 38 -2,-2.2 2,-0.4 3,-0.1 -1,-0.2 0.285 75.4 106.8-166.0 10.1 20.1 -7.4 41.5 87 89 A A S < S- 0 0 23 -3,-1.2 20,-0.3 1,-0.1 22,-0.1 -0.812 71.8-127.4-104.0 141.6 17.9 -6.7 44.5 88 90 A A S S- 0 0 49 18,-3.0 19,-0.1 -2,-0.4 -1,-0.1 0.708 95.4 -17.8 -54.7 -21.0 18.1 -8.5 47.8 89 91 A S S S- 0 0 33 17,-0.6 17,-0.2 2,-0.2 -3,-0.1 -0.911 72.7 -99.5-166.1-175.1 14.4 -9.1 47.2 90 92 A P S S+ 0 0 26 0, 0.0 -10,-1.6 0, 0.0 -8,-0.1 0.560 81.4 110.5 -98.9 -8.9 11.4 -7.8 45.1 91 93 A W B -G 79 0C 21 -12,-0.3 15,-0.5 1,-0.1 -12,-0.2 -0.342 63.2-130.1 -70.9 145.3 9.9 -5.5 47.8 92 94 A W + 0 0 0 -14,-2.3 2,-0.3 23,-0.2 13,-0.2 -0.450 30.0 169.6 -86.4 167.1 10.0 -1.8 47.6 93 95 A T E -O 104 0D 9 11,-1.5 11,-2.6 -2,-0.1 2,-0.4 -0.940 31.3-102.1-169.9 160.5 11.1 0.5 50.5 94 96 A V E +O 103 0D 18 20,-0.6 2,-0.3 -2,-0.3 9,-0.2 -0.809 32.7 171.6-103.9 137.7 12.0 4.1 51.1 95 97 A V E -O 102 0D 72 7,-1.8 7,-1.9 -2,-0.4 -2,-0.0 -0.957 42.3 -88.8-135.4 150.8 15.4 5.7 51.4 96 98 A D + 0 0 149 -2,-0.3 0, 0.0 5,-0.2 0, 0.0 -0.306 47.2 176.6 -64.0 143.1 16.4 9.4 51.6 97 99 A S > - 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