==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE INHIBITOR 26-NOV-97 2WBC . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: PSOPHOCARPUS TETRAGONOLOBUS; . AUTHOR J.K.DATTAGUPTA,A.PODDER,C.CHAKRABARTI,U.SEN,D.MUKHOPADHYAY, . 183 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10530.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 108 59.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 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 . 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 0.5 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 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 7 3 2 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 0 1 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 0 189 0, 0.0 70,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 172.0 23.8 -49.4 18.5 2 2 A D + 0 0 79 68,-0.1 69,-2.9 1,-0.1 2,-0.3 0.975 360.0 169.7 50.4 77.5 23.1 -45.9 17.1 3 3 A D B -A 70 0A 45 67,-0.3 2,-0.2 69,-0.1 -1,-0.1 -0.693 43.4 -88.6-108.7 167.5 21.1 -46.6 14.0 4 4 A L - 0 0 4 65,-3.0 8,-2.3 -2,-0.3 2,-0.4 -0.581 45.3-156.0 -76.6 140.0 19.3 -44.1 11.9 5 5 A V B -B 11 0B 14 6,-0.3 167,-0.4 -2,-0.2 6,-0.2 -0.953 4.3-135.8-121.2 141.9 15.8 -43.5 13.2 6 6 A D > - 0 0 1 4,-3.5 3,-1.8 -2,-0.4 122,-0.3 -0.221 38.6 -85.0 -87.9-179.9 12.8 -42.3 11.2 7 7 A A T 3 S+ 0 0 34 165,-2.0 166,-0.1 1,-0.3 -1,-0.1 0.665 125.8 52.8 -58.1 -20.0 10.1 -39.7 12.0 8 8 A E T 3 S- 0 0 130 164,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.079 120.6 -99.4-107.4 24.0 8.1 -42.4 13.8 9 9 A G S < S+ 0 0 54 -3,-1.8 2,-0.2 1,-0.2 -2,-0.1 0.409 84.8 126.8 76.2 0.4 10.7 -43.7 16.2 10 10 A N - 0 0 84 1,-0.1 -4,-3.5 -5,-0.0 -1,-0.2 -0.602 67.6-100.0 -94.1 148.6 11.4 -46.7 13.9 11 11 A L B -B 5 0B 62 -6,-0.2 2,-0.3 -2,-0.2 -6,-0.3 -0.413 39.0-113.1 -67.2 133.4 14.8 -47.8 12.6 12 12 A V - 0 0 0 -8,-2.3 57,-1.2 57,-0.2 -8,-0.2 -0.506 33.0-127.0 -68.5 125.7 15.5 -46.8 9.0 13 13 A E B > -C 68 0C 85 -2,-0.3 3,-1.4 55,-0.2 2,-0.6 -0.498 21.1-112.1 -74.3 144.5 15.6 -49.9 6.7 14 14 A N T 3 S+ 0 0 40 53,-3.1 47,-0.2 1,-0.3 3,-0.1 -0.653 105.5 10.7 -79.8 119.2 18.7 -50.4 4.6 15 15 A G T 3 S+ 0 0 22 45,-3.5 -1,-0.3 -2,-0.6 46,-0.2 0.412 102.2 137.4 91.4 -0.3 17.7 -50.0 0.9 16 16 A G < - 0 0 12 -3,-1.4 44,-2.4 44,-0.5 2,-0.4 -0.306 54.2-114.6 -78.0 163.0 14.3 -48.6 2.1 17 17 A T E +D 59 0D 32 158,-0.2 158,-2.5 42,-0.2 2,-0.3 -0.843 37.9 166.7-105.4 136.3 12.5 -45.6 0.5 18 18 A Y E -DE 58 174D 1 40,-2.7 40,-3.6 -2,-0.4 2,-0.4 -0.895 36.6-120.4-139.4 162.8 11.8 -42.4 2.4 19 19 A Y E - E 0 173D 35 154,-2.6 154,-2.5 -2,-0.3 2,-1.0 -0.886 27.8-138.9-104.3 132.8 10.7 -38.8 1.8 20 20 A L E + E 0 172D 0 -2,-0.4 11,-0.3 36,-0.4 152,-0.2 -0.869 33.4 177.6-101.4 99.2 13.4 -36.4 3.0 21 21 A L E - E 0 171D 32 150,-2.2 150,-2.3 -2,-1.0 9,-0.1 -0.672 29.6-100.8-102.1 157.3 11.4 -33.7 4.7 22 22 A P E - E 0 170D 15 0, 0.0 148,-0.2 0, 0.0 3,-0.1 -0.319 17.5-133.6 -73.3 157.0 12.5 -30.5 6.5 23 23 A H S S+ 0 0 61 146,-0.8 2,-0.8 1,-0.2 147,-0.1 0.969 101.5 52.4 -71.7 -54.0 12.7 -30.2 10.3 24 24 A I S > S- 0 0 72 1,-0.2 3,-2.5 145,-0.2 -1,-0.2 -0.745 81.7-149.0 -89.0 110.6 10.9 -26.8 10.2 25 25 A W G > S+ 0 0 217 -2,-0.8 3,-1.4 1,-0.3 -1,-0.2 0.861 92.5 65.7 -41.4 -52.3 7.7 -27.3 8.1 26 26 A A G 3 S+ 0 0 70 1,-0.3 -1,-0.3 -3,-0.1 3,-0.1 0.505 84.5 77.8 -54.4 -6.1 7.9 -23.7 6.9 27 27 A H G < S- 0 0 99 -3,-2.5 2,-0.3 1,-0.3 -1,-0.3 0.384 106.2 -85.7 -92.4 7.8 11.2 -24.4 5.0 28 28 A G < - 0 0 4 -3,-1.4 -1,-0.3 21,-0.1 2,-0.1 -0.793 47.2 -75.6 125.0-169.3 9.7 -26.2 2.0 29 29 A G - 0 0 2 19,-3.3 25,-0.2 1,-0.3 22,-0.2 -0.013 62.3 -49.1-108.7-148.9 8.7 -29.6 1.0 30 30 A G - 0 0 0 23,-2.2 18,-3.6 20,-0.3 25,-0.3 0.016 64.8 -73.8 -78.7-168.6 10.6 -32.8 0.0 31 31 A I E +Fg 47 55D 1 23,-0.5 25,-3.7 25,-0.3 2,-0.3 -0.625 55.6 143.7 -95.1 144.4 13.4 -33.5 -2.4 32 32 A E E -F 46 0D 57 14,-2.6 14,-3.0 -2,-0.3 2,-0.3 -0.890 39.3 -90.3-157.9-172.4 13.1 -33.7 -6.2 33 33 A T E -F 45 0D 38 -2,-0.3 2,-0.3 12,-0.2 12,-0.2 -0.748 25.1-170.4-114.7 162.2 14.9 -32.9 -9.5 34 34 A A E -F 44 0D 17 10,-1.9 10,-2.6 -2,-0.3 9,-0.9 -0.936 26.8-119.3-145.2 158.0 15.1 -29.9 -11.9 35 35 A K + 0 0 143 7,-0.3 2,-0.3 -2,-0.3 -2,-0.0 -0.920 45.1 172.6 -98.8 127.3 16.6 -29.3 -15.3 36 36 A T > - 0 0 21 -2,-0.5 3,-1.9 5,-0.5 5,-0.1 -0.987 38.3 -16.6-145.1 150.4 19.3 -26.7 -15.1 37 37 A G T 3 S- 0 0 76 -2,-0.3 -2,-0.0 1,-0.3 0, 0.0 -0.400 126.8 -18.6 62.8-131.5 22.0 -25.0 -17.2 38 38 A N T 3 S+ 0 0 175 -2,-0.1 -1,-0.3 2,-0.0 -3,-0.0 0.343 98.4 145.0 -88.9 5.8 22.8 -27.0 -20.3 39 39 A E < - 0 0 31 -3,-1.9 -4,-0.0 1,-0.1 -2,-0.0 -0.086 48.8-147.0 -51.3 137.4 21.3 -30.1 -18.8 40 40 A P S S- 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.714 81.1 -7.7 -78.0 -21.1 19.5 -32.5 -21.1 41 41 A a S S- 0 0 15 -5,-0.1 2,-1.0 -7,-0.1 -5,-0.5 -0.899 104.7 -50.0-158.8-180.0 17.0 -33.4 -18.4 42 42 A P + 0 0 44 0, 0.0 -7,-0.3 0, 0.0 44,-0.1 -0.510 67.6 142.3 -67.4 101.5 16.3 -32.9 -14.6 43 43 A L + 0 0 7 -2,-1.0 61,-2.5 -9,-0.9 2,-0.4 0.416 39.2 92.2-121.0 -3.5 19.6 -33.7 -13.1 44 44 A T E -FH 34 103D 1 -10,-2.6 -10,-1.9 59,-0.2 2,-0.5 -0.821 69.7-136.2 -99.5 131.9 19.9 -31.2 -10.3 45 45 A V E +F 33 0D 0 57,-1.2 115,-2.2 -2,-0.4 2,-0.3 -0.791 34.6 168.4 -85.0 126.9 18.6 -32.2 -6.9 46 46 A V E -FI 32 159D 7 -14,-3.0 -14,-2.6 -2,-0.5 2,-0.4 -0.945 37.7-111.0-138.3 158.2 16.6 -29.4 -5.3 47 47 A R E -FI 31 158D 8 111,-2.9 111,-0.6 -2,-0.3 -16,-0.2 -0.754 39.5-115.4 -88.8 133.6 14.3 -29.0 -2.3 48 48 A S - 0 0 6 -18,-3.6 -19,-3.3 -2,-0.4 -1,-0.0 -0.503 15.2-147.5 -68.0 134.7 10.7 -28.4 -3.3 49 49 A P S S+ 0 0 60 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 0.492 75.0 91.1 -84.1 3.8 9.6 -24.9 -2.2 50 50 A N > - 0 0 93 -20,-0.1 3,-2.0 1,-0.1 -20,-0.3 -0.844 66.6-152.8-107.9 108.3 6.0 -26.1 -1.6 51 51 A E T 3 S+ 0 0 131 -2,-0.7 -1,-0.1 1,-0.3 -24,-0.1 0.618 90.0 62.1 -48.6 -27.6 5.3 -27.4 1.9 52 52 A V T 3 S+ 0 0 135 -23,-0.1 2,-0.4 -22,-0.0 -1,-0.3 0.788 87.2 88.9 -74.0 -27.1 2.5 -29.8 0.9 53 53 A S < - 0 0 44 -3,-2.0 -23,-2.2 1,-0.1 -5,-0.1 -0.594 55.6-164.8 -81.4 132.7 4.8 -31.9 -1.3 54 54 A K - 0 0 83 -2,-0.4 -23,-0.5 1,-0.3 -34,-0.3 0.494 38.1-145.0 -88.4 -2.1 6.7 -34.8 0.1 55 55 A G B -g 31 0D 14 -25,-0.3 -1,-0.3 -36,-0.1 -23,-0.2 -0.280 44.3 -24.0 71.7-156.2 8.9 -34.8 -3.0 56 56 A E - 0 0 66 -25,-3.7 -36,-0.4 -3,-0.1 -25,-0.3 -0.623 68.9-106.2 -94.3 145.4 10.3 -38.0 -4.5 57 57 A P - 0 0 16 0, 0.0 23,-2.5 0, 0.0 24,-0.5 -0.519 39.5-152.5 -68.3 141.2 10.7 -41.2 -2.5 58 58 A I E -DJ 18 79D 0 -40,-3.6 -40,-2.7 21,-0.2 2,-0.4 -0.960 8.8-137.9-126.6 131.1 14.4 -41.8 -1.9 59 59 A R E -DJ 17 78D 107 19,-2.9 19,-1.4 -2,-0.4 2,-0.6 -0.756 15.4-155.7 -85.8 126.8 16.2 -45.1 -1.4 60 60 A I E + J 0 77D 1 -44,-2.4 -45,-3.5 -2,-0.4 -44,-0.5 -0.947 18.8 177.8-107.6 116.0 18.8 -45.0 1.5 61 61 A S E - J 0 76D 14 15,-2.3 15,-2.6 -2,-0.6 2,-0.2 -0.971 10.7-158.8-125.2 131.9 21.5 -47.6 1.0 62 62 A S E - J 0 75D 16 -2,-0.4 13,-0.2 2,-0.2 4,-0.1 -0.514 31.6-110.3-105.2 169.4 24.6 -48.3 3.1 63 63 A Q S S+ 0 0 102 11,-1.1 2,-0.2 -2,-0.2 12,-0.1 0.621 92.8 74.3 -67.3 -16.6 27.9 -50.0 2.5 64 64 A F S S- 0 0 95 2,-0.0 2,-1.4 1,-0.0 -2,-0.2 -0.614 83.7-119.3-104.8 161.1 27.0 -53.0 4.8 65 65 A L S S+ 0 0 188 -2,-0.2 2,-0.3 2,-0.0 -2,-0.1 -0.795 70.8 127.9 -93.3 84.6 24.7 -56.1 4.5 66 66 A S - 0 0 55 -2,-1.4 -4,-0.2 -4,-0.1 -52,-0.1 -0.973 66.6-130.3-140.9 147.3 22.7 -55.0 7.5 67 67 A L S S+ 0 0 136 -2,-0.3 -53,-3.1 -54,-0.1 2,-0.3 0.796 93.6 33.4 -70.9 -27.3 18.9 -54.6 7.8 68 68 A F B S-C 13 0C 71 -55,-0.3 -55,-0.2 -53,-0.1 -57,-0.0 -0.816 84.4-111.5-126.0 169.4 19.4 -51.2 9.3 69 69 A I - 0 0 0 -57,-1.2 -65,-3.0 -2,-0.3 -57,-0.2 -0.868 24.0-150.1-110.2 114.9 21.7 -48.2 9.0 70 70 A P B > -A 3 0A 33 0, 0.0 3,-1.5 0, 0.0 -67,-0.3 -0.513 28.2-107.5 -78.1 147.7 24.1 -47.3 11.8 71 71 A R T 3 S+ 0 0 68 -69,-2.9 3,-0.1 1,-0.2 49,-0.1 -0.485 110.0 46.9 -67.6 149.6 25.2 -43.7 12.3 72 72 A G T 3 S+ 0 0 43 47,-0.5 2,-0.4 1,-0.4 -1,-0.2 0.225 89.4 115.6 98.9 -13.3 28.8 -43.4 11.3 73 73 A S < - 0 0 5 -3,-1.5 46,-0.4 46,-0.1 -1,-0.4 -0.728 68.2-123.0 -94.1 136.7 28.1 -45.4 8.1 74 74 A L - 0 0 17 -2,-0.4 -11,-1.1 44,-0.1 2,-0.3 -0.490 32.7-159.9 -74.0 145.5 28.4 -43.9 4.7 75 75 A V E -JK 62 117D 1 42,-2.7 42,-1.5 -13,-0.2 41,-0.4 -0.898 17.6-141.7-128.4 157.8 25.3 -44.0 2.6 76 76 A A E -J 61 0D 5 -15,-2.6 -15,-2.3 -2,-0.3 2,-0.4 -0.910 21.3-156.1-112.4 141.0 24.3 -43.7 -1.1 77 77 A L E +J 60 0D 0 -2,-0.4 14,-3.2 37,-0.3 2,-0.3 -0.969 19.8 163.8-121.3 138.0 21.1 -41.7 -1.8 78 78 A G E -JL 59 90D 0 -19,-1.4 -19,-2.9 -2,-0.4 12,-0.3 -0.990 38.9-106.6-154.2 147.6 19.1 -42.3 -4.9 79 79 A F E -J 58 0D 3 10,-1.8 -21,-0.2 -2,-0.3 -47,-0.0 -0.546 19.3-140.0 -73.9 142.7 15.6 -41.5 -6.2 80 80 A A S S+ 0 0 40 -23,-2.5 -1,-0.1 1,-0.3 -22,-0.1 0.783 104.5 34.8 -71.4 -25.7 13.3 -44.5 -6.5 81 81 A N S S- 0 0 111 -24,-0.5 -1,-0.3 8,-0.1 3,-0.1 -0.769 87.5-169.2-131.7 83.8 12.1 -43.0 -9.8 82 82 A P - 0 0 50 0, 0.0 2,-0.3 0, 0.0 -39,-0.1 -0.233 34.8 -92.6 -69.6 156.1 15.1 -41.4 -11.5 83 83 A P > - 0 0 21 0, 0.0 3,-2.7 0, 0.0 2,-1.0 -0.586 44.3-111.5 -71.9 133.0 14.8 -39.1 -14.6 84 84 A S T 3 S+ 0 0 129 -2,-0.3 3,-0.1 1,-0.3 -3,-0.0 -0.635 112.6 51.9 -71.6 102.6 15.2 -41.3 -17.7 85 85 A a T 3 S+ 0 0 47 -2,-1.0 2,-0.4 1,-0.8 -1,-0.3 -0.077 83.8 102.5 152.6 -16.6 18.5 -39.8 -18.9 86 86 A A < - 0 0 16 -3,-2.7 -1,-0.8 1,-0.1 20,-0.3 -0.743 69.5-143.1 -87.2 134.0 20.2 -40.4 -15.5 87 87 A A S S+ 0 0 42 18,-2.7 21,-0.2 -2,-0.4 19,-0.1 0.824 81.2 3.8 -67.4 -40.1 22.4 -43.5 -15.7 88 88 A S S S- 0 0 14 17,-0.5 17,-0.4 2,-0.2 -1,-0.1 -0.892 76.7-114.0-138.2 165.5 21.7 -44.6 -12.2 89 89 A P S S+ 0 0 33 0, 0.0 -10,-1.8 0, 0.0 -8,-0.1 0.656 78.5 115.7 -78.7 -10.0 19.3 -43.2 -9.5 90 90 A W B -L 78 0D 44 -12,-0.3 -12,-0.3 1,-0.1 15,-0.3 -0.282 62.6-130.3 -71.0 135.8 22.2 -42.3 -7.2 91 91 A W - 0 0 1 -14,-3.2 -14,-0.3 23,-0.1 2,-0.3 -0.490 27.8-179.4 -78.1 154.7 23.1 -38.7 -6.2 92 92 A T E -M 103 0D 7 11,-2.6 11,-3.3 -2,-0.2 2,-0.6 -0.964 29.2-116.7-154.6 153.9 26.6 -37.5 -6.6 93 93 A V E -M 102 0D 14 20,-0.5 2,-0.4 -2,-0.3 9,-0.3 -0.895 31.6-171.1-100.4 112.9 28.5 -34.2 -5.9 94 94 A V E -M 101 0D 69 7,-3.2 7,-3.0 -2,-0.6 2,-0.0 -0.876 20.4-123.0-105.6 137.4 29.9 -32.6 -9.0 95 95 A D + 0 0 119 -2,-0.4 3,-0.1 5,-0.2 -1,-0.0 -0.339 38.3 157.7 -74.8 159.9 32.3 -29.6 -9.0 96 96 A S > - 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