==== 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 SERINE PROTEASE INHIBITOR 04-MAR-99 4WBC . COMPND 2 MOLECULE: PROTEIN (CHYMOTRYPSIN INHIBITOR); . SOURCE 2 ORGANISM_SCIENTIFIC: PSOPHOCARPUS TETRAGONOLOBUS; . AUTHOR S.RAVICHANDRAN,U.SEN,C.CHAKRABARTI,J.K.DATTAGUPTA . 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) . 104 58.1 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 . 61 34.1 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 . 1 0.6 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 . 19 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 7.3 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 3 1 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 1 A D 0 0 198 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 139.5 24.1 -48.5 17.9 2 2 A D - 0 0 78 69,-0.0 70,-0.1 3,-0.0 3,-0.1 -0.683 360.0-178.4-136.8 65.3 22.7 -45.1 17.2 3 3 A D - 0 0 22 67,-0.2 2,-0.1 -2,-0.2 68,-0.0 -0.264 37.0 -82.7 -67.2 163.9 20.9 -45.8 13.9 4 4 A L - 0 0 11 65,-2.3 8,-2.6 8,-0.2 2,-0.4 -0.462 45.9-151.9 -66.8 134.4 19.0 -43.3 11.8 5 5 A V B -A 11 0A 13 6,-0.3 167,-0.4 -2,-0.1 6,-0.2 -0.939 6.1-133.9-113.3 139.1 15.5 -42.6 13.0 6 6 A D > - 0 0 5 4,-3.3 3,-1.8 -2,-0.4 122,-0.4 -0.163 35.6 -90.6 -83.0 177.7 12.6 -41.5 10.8 7 7 A A T 3 S+ 0 0 26 165,-3.1 166,-0.1 1,-0.3 -1,-0.1 0.591 124.4 50.7 -61.8 -24.3 10.0 -38.8 11.5 8 8 A E T 3 S- 0 0 130 164,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.155 122.5 -98.9 -98.4 6.3 7.6 -41.2 13.3 9 9 A G S < S+ 0 0 50 -3,-1.8 2,-0.3 1,-0.3 -2,-0.1 0.396 83.2 123.4 91.1 7.0 10.2 -42.6 15.6 10 10 A N S S- 0 0 101 1,-0.1 -4,-3.3 -5,-0.0 -1,-0.3 -0.705 71.5 -94.2-100.5 150.1 11.0 -45.8 13.8 11 11 A L B -A 5 0A 67 -2,-0.3 -6,-0.3 -6,-0.2 2,-0.2 -0.284 44.3-110.6 -60.3 133.7 14.4 -46.9 12.6 12 12 A V - 0 0 0 -8,-2.6 57,-0.7 57,-0.1 2,-0.4 -0.497 34.0-125.1 -58.8 131.7 15.1 -45.9 9.0 13 13 A E B > -B 68 0B 100 -2,-0.2 3,-2.4 55,-0.2 47,-0.3 -0.684 20.9-114.4 -86.5 135.2 15.2 -49.0 6.8 14 14 A N T 3 S+ 0 0 38 53,-2.8 47,-0.2 -2,-0.4 3,-0.1 -0.398 104.6 10.4 -66.5 122.9 18.4 -49.5 4.7 15 15 A G T 3 S+ 0 0 29 45,-3.3 -1,-0.3 1,-0.3 46,-0.2 0.497 103.6 132.7 85.7 -2.3 17.3 -49.2 1.0 16 16 A G E < -C 60 0C 9 -3,-2.4 44,-2.0 44,-0.5 2,-0.4 -0.385 58.3-108.9 -82.4 166.7 13.9 -47.9 2.1 17 17 A T E +C 59 0C 0 42,-0.2 158,-2.2 158,-0.2 2,-0.3 -0.789 39.1 169.0-105.1 129.9 12.1 -44.9 0.6 18 18 A Y E -CD 58 174C 1 40,-2.7 40,-3.0 -2,-0.4 2,-0.4 -0.968 35.7-121.2-132.2 153.4 11.6 -41.7 2.5 19 19 A Y E - D 0 173C 28 154,-3.4 154,-2.4 -2,-0.3 2,-1.0 -0.769 27.5-139.6 -90.3 132.5 10.5 -38.1 1.9 20 20 A L E + D 0 172C 0 36,-0.4 152,-0.2 -2,-0.4 36,-0.1 -0.841 33.6 178.1-100.6 93.8 13.3 -35.7 2.8 21 21 A L E - D 0 171C 30 150,-2.2 150,-2.2 -2,-1.0 2,-0.1 -0.681 32.9-105.2-103.1 143.2 11.4 -32.9 4.5 22 22 A P E - D 0 170C 13 0, 0.0 148,-0.3 0, 0.0 6,-0.1 -0.468 21.0-134.4 -61.1 136.9 12.6 -29.7 6.2 23 23 A H S S+ 0 0 55 146,-2.8 2,-0.7 -2,-0.1 147,-0.1 0.949 97.3 66.8 -51.3 -47.0 12.5 -29.8 10.0 24 24 A I S > S- 0 0 78 145,-0.4 3,-2.6 1,-0.2 -1,-0.1 -0.650 81.1-147.7 -84.3 117.8 10.9 -26.3 9.8 25 25 A W G > S+ 0 0 229 -2,-0.7 3,-0.7 1,-0.3 -1,-0.2 0.818 94.0 55.3 -51.6 -39.1 7.5 -26.6 8.2 26 26 A A G 3 S+ 0 0 71 1,-0.2 -1,-0.3 -3,-0.1 25,-0.1 0.460 85.4 85.1 -80.3 -2.5 7.7 -23.1 6.6 27 27 A H G < S- 0 0 103 -3,-2.6 2,-0.3 1,-0.2 -1,-0.2 0.232 103.2 -87.7 -90.9 19.1 10.9 -23.8 4.8 28 28 A G < - 0 0 2 -3,-0.7 -1,-0.2 21,-0.1 2,-0.1 -0.752 48.8 -80.0 112.1-165.6 9.5 -25.5 1.7 29 29 A G - 0 0 1 19,-3.0 25,-0.2 1,-0.3 22,-0.1 -0.224 60.4 -43.3-117.9-147.3 8.6 -29.1 0.9 30 30 A G - 0 0 0 23,-2.1 18,-3.1 20,-0.3 25,-0.4 0.146 66.2 -76.5 -78.9-172.9 10.4 -32.3 -0.2 31 31 A I E +E 47 0C 0 23,-0.5 25,-4.0 25,-0.4 16,-0.2 -0.641 56.1 143.5 -92.9 141.3 13.1 -33.0 -2.7 32 32 A E E -E 46 0C 59 14,-3.4 14,-2.6 -2,-0.3 2,-0.3 -0.777 41.2 -88.0-152.3-161.3 12.6 -33.1 -6.5 33 33 A T E -E 45 0C 41 12,-0.2 2,-0.3 -2,-0.2 12,-0.2 -0.936 25.4-172.4-125.2 154.1 14.3 -32.2 -9.7 34 34 A A E -E 44 0C 15 10,-2.3 10,-2.3 -2,-0.3 2,-0.7 -0.962 28.4-122.1-136.1 154.2 14.6 -29.1 -12.0 35 35 A K + 0 0 124 -2,-0.3 2,-0.3 7,-0.3 -2,-0.0 -0.862 46.2 171.5 -95.1 108.2 16.2 -28.6 -15.4 36 36 A T > - 0 0 9 -2,-0.7 3,-2.1 5,-0.3 5,-0.1 -0.813 39.3 -11.6-120.0 167.6 18.7 -25.8 -14.9 37 37 A G T 3 S- 0 0 63 -2,-0.3 -2,-0.0 1,-0.3 0, 0.0 -0.225 125.2 -22.2 50.8-128.4 21.5 -24.1 -16.9 38 38 A N T 3 S+ 0 0 175 2,-0.0 -1,-0.3 0, 0.0 -3,-0.0 0.282 95.3 139.3 -98.3 9.1 22.5 -26.0 -20.1 39 39 A E < - 0 0 29 -3,-2.1 -4,-0.0 1,-0.1 5,-0.0 -0.192 52.0-142.5 -50.1 140.5 21.1 -29.3 -18.8 40 40 A P S S- 0 0 89 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.625 81.6 -3.6 -81.2 -19.1 19.2 -31.3 -21.5 41 41 A a S S- 0 0 16 -5,-0.1 2,-1.0 -7,-0.1 -5,-0.3 -0.939 107.2 -49.5-160.2 176.5 16.7 -32.5 -18.9 42 42 A P + 0 0 47 0, 0.0 -7,-0.3 0, 0.0 44,-0.1 -0.461 68.9 137.9 -63.9 103.4 16.0 -32.3 -15.1 43 43 A L + 0 0 14 -2,-1.0 61,-2.3 -9,-0.6 2,-0.5 0.315 39.3 100.5-127.7 -1.4 19.3 -33.2 -13.5 44 44 A T E -EF 34 103C 3 -10,-2.3 -10,-2.3 59,-0.2 2,-0.6 -0.794 67.0-139.4 -93.1 125.1 19.4 -30.6 -10.8 45 45 A V E +E 33 0C 0 57,-1.8 115,-2.4 -2,-0.5 2,-0.3 -0.803 36.9 164.3 -82.5 125.8 18.3 -31.8 -7.3 46 46 A V E -EG 32 159C 6 -14,-2.6 -14,-3.4 -2,-0.6 2,-0.5 -0.860 39.4-111.2-140.7 163.6 16.2 -29.1 -5.6 47 47 A R E -EG 31 158C 15 111,-2.8 111,-0.6 -2,-0.3 -16,-0.2 -0.875 39.1-115.6 -96.4 131.8 13.8 -28.6 -2.8 48 48 A S - 0 0 3 -18,-3.1 -19,-3.0 -2,-0.5 109,-0.0 -0.380 10.4-144.3 -62.5 141.0 10.1 -27.9 -3.7 49 49 A P S S+ 0 0 72 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 0.711 75.9 98.4 -79.4 -21.5 8.8 -24.4 -2.7 50 50 A N > - 0 0 88 1,-0.2 3,-2.2 -20,-0.1 -20,-0.3 -0.607 63.0-157.5 -72.3 106.8 5.4 -25.9 -1.9 51 51 A E T 3 S+ 0 0 112 -2,-0.8 -1,-0.2 1,-0.3 -24,-0.1 0.715 93.1 53.6 -57.1 -27.3 5.2 -26.4 1.9 52 52 A V T 3 S+ 0 0 129 -23,-0.1 2,-0.5 2,-0.0 -1,-0.3 0.612 88.0 100.1 -85.1 -7.5 2.5 -29.0 1.4 53 53 A S < - 0 0 36 -3,-2.2 -23,-2.1 1,-0.1 -5,-0.1 -0.598 56.3-161.2 -85.3 129.0 4.6 -31.1 -1.0 54 54 A K - 0 0 88 -2,-0.5 -23,-0.5 1,-0.2 -34,-0.3 0.531 35.3-147.0 -79.3 -0.7 6.3 -34.2 0.3 55 55 A G - 0 0 15 -25,-0.4 -1,-0.2 -5,-0.1 -23,-0.2 -0.269 45.2 -26.1 64.5-153.1 8.5 -34.0 -2.8 56 56 A E - 0 0 65 -25,-4.0 -36,-0.4 -36,-0.1 -25,-0.4 -0.645 66.4-104.9 -95.3 151.1 9.8 -37.3 -4.2 57 57 A P - 0 0 13 0, 0.0 23,-2.2 0, 0.0 2,-0.5 -0.481 41.8-154.1 -66.6 132.2 10.3 -40.6 -2.3 58 58 A I E -CH 18 79C 0 -40,-3.0 -40,-2.7 21,-0.2 2,-0.3 -0.976 9.7-134.1-118.9 126.8 14.1 -41.0 -1.9 59 59 A R E -CH 17 78C 58 19,-3.6 19,-1.9 -2,-0.5 2,-0.6 -0.569 17.4-159.0 -73.6 126.2 15.9 -44.3 -1.5 60 60 A I E -CH 16 77C 0 -44,-2.0 -45,-3.3 -47,-0.3 2,-0.5 -0.961 15.0-178.6-114.2 112.4 18.4 -44.1 1.4 61 61 A S E - H 0 76C 26 15,-2.5 15,-2.6 -2,-0.6 2,-0.1 -0.955 13.8-149.1-125.5 119.2 21.1 -46.9 1.0 62 62 A S E - H 0 75C 14 -2,-0.5 13,-0.2 13,-0.2 7,-0.0 -0.313 29.2-115.8 -71.7 162.8 24.0 -47.6 3.3 63 63 A Q S S+ 0 0 90 11,-1.1 2,-0.1 -2,-0.1 -1,-0.1 0.673 96.0 74.9 -69.1 -19.2 27.3 -49.0 2.3 64 64 A F S S- 0 0 104 4,-0.1 -2,-0.2 1,-0.1 9,-0.0 -0.465 81.3-126.8 -95.4 170.8 26.3 -52.0 4.5 65 65 A L + 0 0 178 -2,-0.1 -1,-0.1 2,-0.0 -51,-0.0 0.517 68.8 121.6 -87.6 -16.6 24.0 -55.1 4.3 66 66 A S S S- 0 0 51 1,-0.1 -4,-0.2 2,-0.1 -52,-0.1 -0.091 72.0-122.1 -50.8 158.2 22.3 -54.3 7.6 67 67 A L S S+ 0 0 134 -54,-0.1 -53,-2.8 -52,-0.0 2,-0.2 0.750 95.2 34.5 -71.0 -30.6 18.6 -53.8 7.9 68 68 A F B S-B 13 0B 73 -55,-0.3 -55,-0.2 -53,-0.1 -4,-0.1 -0.615 90.4-101.5-119.2 179.7 19.1 -50.3 9.4 69 69 A I - 0 0 2 -57,-0.7 -65,-2.3 -65,-0.3 -57,-0.1 -0.873 35.7-143.4-113.8 105.2 21.6 -47.5 8.9 70 70 A P > - 0 0 42 0, 0.0 3,-1.6 0, 0.0 -67,-0.2 -0.093 33.1 -82.7 -61.5 154.5 24.2 -47.2 11.7 71 71 A R T 3 S+ 0 0 183 1,-0.2 -68,-0.1 -68,-0.0 49,-0.1 -0.418 115.4 17.4 -54.1 130.5 25.6 -43.9 13.0 72 72 A G T 3 S+ 0 0 35 47,-0.4 2,-0.3 1,-0.3 -1,-0.2 0.532 88.5 146.3 82.8 7.6 28.4 -42.5 10.8 73 73 A S < - 0 0 6 -3,-1.6 46,-0.5 46,-0.1 -1,-0.3 -0.582 49.5-126.3 -80.0 135.5 27.5 -44.6 7.8 74 74 A L - 0 0 22 -2,-0.3 -11,-1.1 44,-0.1 2,-0.3 -0.477 34.1-165.4 -69.8 146.8 28.0 -43.1 4.4 75 75 A V E -HI 62 117C 0 42,-3.2 42,-1.6 -13,-0.2 41,-0.5 -0.969 20.4-139.5-133.9 159.1 24.8 -43.3 2.3 76 76 A A E -H 61 0C 5 -15,-2.6 -15,-2.5 -2,-0.3 2,-0.4 -0.879 21.1-152.1-109.7 144.2 23.7 -43.0 -1.4 77 77 A L E +H 60 0C 0 -2,-0.4 14,-3.0 37,-0.4 2,-0.3 -0.982 19.9 172.1-121.5 129.5 20.5 -41.1 -2.0 78 78 A G E -HJ 59 90C 0 -19,-1.9 -19,-3.6 -2,-0.4 2,-0.3 -0.998 36.8-107.7-141.6 148.6 18.3 -41.8 -5.0 79 79 A F E -H 58 0C 2 10,-1.9 -21,-0.2 -2,-0.3 99,-0.0 -0.536 19.2-147.8 -66.7 127.4 15.0 -41.0 -6.5 80 80 A A S S+ 0 0 10 -23,-2.2 -1,-0.2 1,-0.3 -22,-0.1 0.834 102.1 25.7 -60.5 -35.4 12.6 -44.0 -6.3 81 81 A N S S- 0 0 80 -24,-0.5 -1,-0.3 8,-0.1 3,-0.1 -0.726 90.1-176.4-126.0 84.0 11.2 -42.6 -9.6 82 82 A P - 0 0 45 0, 0.0 8,-0.0 0, 0.0 -4,-0.0 -0.338 39.3 -79.5 -79.7 156.6 13.9 -40.5 -11.3 83 83 A P > - 0 0 25 0, 0.0 3,-1.1 0, 0.0 -4,-0.0 -0.160 44.5-115.8 -45.0 149.0 13.5 -38.5 -14.6 84 84 A S T 3 S+ 0 0 129 1,-0.2 -43,-0.0 -3,-0.1 0, 0.0 0.868 111.8 59.8 -63.5 -33.7 13.7 -40.8 -17.6 85 85 A a T 3 S+ 0 0 39 -43,-0.0 2,-0.3 2,-0.0 -1,-0.2 0.588 82.6 91.9 -70.8 -18.3 16.9 -39.1 -18.8 86 86 A A S < S- 0 0 10 -3,-1.1 20,-0.3 1,-0.1 22,-0.1 -0.644 73.1-142.6 -74.1 142.0 19.0 -39.9 -15.7 87 87 A A S S+ 0 0 36 18,-2.4 19,-0.2 -2,-0.3 -1,-0.1 0.728 82.2 5.4 -76.1 -24.2 20.8 -43.2 -16.2 88 88 A S S S- 0 0 18 17,-0.7 17,-0.4 19,-0.2 -1,-0.1 -0.956 76.2-109.0-148.1 172.8 20.2 -44.1 -12.5 89 89 A P S S+ 0 0 31 0, 0.0 -10,-1.9 0, 0.0 -8,-0.1 0.714 76.7 117.0 -76.0 -23.9 18.3 -42.8 -9.5 90 90 A W B -J 78 0C 59 -12,-0.3 15,-0.3 1,-0.1 -12,-0.2 -0.233 57.8-136.3 -68.1 133.5 21.5 -41.7 -7.6 91 91 A W + 0 0 0 -14,-3.0 2,-0.3 23,-0.1 -14,-0.3 -0.486 25.0 179.1 -74.8 151.2 22.5 -38.3 -6.6 92 92 A T E -K 103 0C 12 11,-3.1 11,-3.1 -2,-0.2 2,-0.5 -0.880 27.6-117.7-142.8 172.6 26.1 -37.1 -7.1 93 93 A V E -K 102 0C 16 20,-0.5 2,-0.5 -2,-0.3 9,-0.2 -0.972 24.9-166.9-121.8 120.8 28.0 -33.9 -6.4 94 94 A V E -K 101 0C 71 7,-3.0 7,-2.2 -2,-0.5 5,-0.0 -0.957 20.2-126.3-110.8 119.4 29.5 -32.1 -9.4 95 95 A D + 0 0 124 -2,-0.5 3,-0.1 5,-0.2 0, 0.0 -0.230 35.7 170.7 -60.0 156.3 32.1 -29.3 -8.8 96 96 A S > - 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