==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 11-MAY-06 2GZB . COMPND 2 MOLECULE: KUNITZ-TYPE PROTEINASE INHIBITOR BBCI; . SOURCE 2 ORGANISM_SCIENTIFIC: BAUHINIA BAUHINIOIDES; . AUTHOR D.HANSEN,S.MACEDO-RIBEIRO,M.V.A.S.NAVARRO,R.C.GARRATT,M.L.V. . 327 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15355.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 198 60.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 132 40.4 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 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 . 37 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 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 . 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 . 19 4 0 0 6 2 4 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 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 H 0 0 150 0, 0.0 293,-0.1 0, 0.0 69,-0.0 0.000 360.0 360.0 360.0 78.8 22.2 13.8 11.0 2 0 A M + 0 0 141 69,-0.1 70,-0.2 70,-0.1 3,-0.1 0.182 360.0 131.9-136.2 11.8 22.7 14.4 14.7 3 1 A S - 0 0 73 67,-0.1 68,-2.2 1,-0.1 69,-0.2 -0.304 65.8 -98.9 -70.7 149.4 19.3 15.8 15.8 4 2 A V B -A 70 0A 58 66,-0.2 2,-0.4 67,-0.1 66,-0.3 -0.498 44.0-118.4 -60.7 138.2 17.3 14.6 18.9 5 3 A I - 0 0 0 64,-2.3 8,-3.1 8,-0.2 2,-0.4 -0.704 32.2-153.2 -86.2 130.9 14.6 12.2 17.6 6 4 A L B -B 12 0B 71 -2,-0.4 154,-0.4 6,-0.3 2,-0.0 -0.871 6.1-138.4-112.1 138.5 11.1 13.5 18.4 7 5 A D > - 0 0 9 4,-2.9 3,-1.9 -2,-0.4 154,-0.2 -0.177 45.8 -86.5 -77.2-179.1 7.8 11.6 18.9 8 6 A T T 3 S+ 0 0 77 152,-2.3 153,-0.1 1,-0.3 -1,-0.1 0.638 128.1 57.7 -72.2 -7.4 4.5 12.8 17.5 9 7 A K T 3 S- 0 0 161 2,-0.2 -1,-0.3 3,-0.0 152,-0.1 0.472 121.5-106.1 -96.6 -2.7 3.8 15.1 20.5 10 8 A G S < S+ 0 0 48 -3,-1.9 -2,-0.1 1,-0.3 -4,-0.0 0.659 78.8 132.2 91.7 14.0 7.2 16.9 19.8 11 9 A E - 0 0 69 1,-0.1 -4,-2.9 0, 0.0 -1,-0.3 -0.783 65.3 -96.4 -98.0 142.9 8.9 15.3 22.8 12 10 A P B -B 6 0B 60 0, 0.0 2,-0.3 0, 0.0 -6,-0.3 -0.287 41.4-114.9 -57.5 139.4 12.4 13.6 22.7 13 11 A V - 0 0 0 -8,-3.1 56,-2.3 56,-0.3 -8,-0.2 -0.556 37.2-112.1 -74.9 135.0 12.2 9.8 22.3 14 12 A S B -C 68 0C 19 -2,-0.3 2,-0.6 54,-0.2 46,-0.5 -0.369 12.5-130.4 -71.3 147.4 13.6 8.0 25.3 15 13 A N B S-d 60 0D 18 52,-1.9 46,-0.2 1,-0.2 3,-0.1 -0.873 88.8 -16.1 -88.8 122.8 16.7 5.8 25.6 16 14 A A S S+ 0 0 54 44,-3.1 2,-0.3 -2,-0.6 -1,-0.2 0.750 123.0 81.8 55.1 36.6 16.0 2.4 27.2 17 15 A A + 0 0 34 43,-0.4 43,-0.4 -3,-0.2 -1,-0.2 -0.982 70.0 20.9-156.7 165.8 12.6 3.5 28.5 18 16 A D S S- 0 0 68 -2,-0.3 2,-0.3 41,-0.1 144,-0.0 -0.015 72.5 -98.9 63.2-172.8 8.9 4.0 27.4 19 17 A A - 0 0 20 144,-0.2 144,-2.7 40,-0.1 2,-0.3 -0.984 32.8-164.9-150.6 145.9 7.2 2.3 24.4 20 18 A Y E -EF 58 162D 0 38,-1.8 38,-2.6 -2,-0.3 2,-0.3 -0.985 16.1-138.6-139.4 144.0 6.5 3.5 20.9 21 19 A Y E - F 0 161D 42 140,-3.1 140,-2.5 -2,-0.3 2,-0.7 -0.759 18.1-139.7 -92.6 148.4 4.4 2.8 17.9 22 20 A L E - F 0 160D 7 -2,-0.3 138,-0.2 138,-0.2 10,-0.0 -0.882 23.8-162.1-108.8 99.1 6.0 3.2 14.4 23 21 A V E - F 0 159D 42 136,-2.6 136,-2.3 -2,-0.7 8,-0.1 -0.709 18.0-119.3 -94.9 115.1 3.2 4.7 12.5 24 22 A P E + F 0 158D 40 0, 0.0 134,-0.3 0, 0.0 4,-0.1 -0.121 38.0 164.2 -54.4 136.7 3.5 4.5 8.7 25 23 A V S S+ 0 0 55 132,-3.3 133,-0.2 2,-0.2 3,-0.1 0.584 73.8 42.2-111.3 -41.7 3.7 7.6 6.6 26 24 A S S S- 0 0 51 131,-1.7 2,-0.2 1,-0.2 130,-0.1 0.820 121.3 -38.3 -68.1-106.6 5.0 6.2 3.3 27 25 A H S S+ 0 0 60 2,-0.0 -1,-0.2 130,-0.0 -2,-0.2 -0.496 91.4 83.1-109.5 178.0 3.5 2.9 2.2 28 26 A G - 0 0 13 -2,-0.2 2,-0.4 -4,-0.1 21,-0.1 0.206 52.5-140.3 94.7 140.0 2.5 0.0 4.4 29 27 A E + 0 0 113 19,-0.2 117,-0.2 2,-0.1 22,-0.1 -0.998 50.7 33.2-139.1 131.4 -0.5 -0.6 6.5 30 28 A G S S- 0 0 6 -2,-0.4 2,-0.2 20,-0.2 23,-0.1 -0.390 76.5 -59.2 122.4 178.0 -0.9 -2.2 9.9 31 29 A G E -G 49 0D 7 18,-1.7 18,-2.9 21,-1.4 24,-0.2 -0.587 61.5 -86.2 -92.8 160.8 0.6 -2.6 13.4 32 30 A L E +GH 48 56D 5 24,-0.5 24,-2.4 22,-0.4 2,-0.3 -0.357 62.0 158.0 -62.6 143.1 4.0 -4.1 14.2 33 31 A A E -G 47 0D 5 14,-2.0 14,-2.7 22,-0.2 2,-0.4 -0.952 42.0-109.6-159.0 162.3 3.7 -7.9 14.5 34 32 A L E -G 46 0D 52 -2,-0.3 2,-0.3 12,-0.2 12,-0.2 -0.913 38.8-179.5-100.8 141.1 5.8 -11.0 14.3 35 33 A A E -G 45 0D 2 10,-2.4 10,-2.5 -2,-0.4 9,-1.2 -0.947 31.0-105.2-135.2 154.1 5.2 -13.3 11.3 36 34 A K - 0 0 115 -2,-0.3 2,-0.4 7,-0.3 5,-0.1 -0.539 33.6-162.3 -71.0 145.5 6.5 -16.6 10.0 37 35 A V > - 0 0 2 5,-0.3 3,-1.5 -2,-0.2 5,-0.1 -0.998 51.1 -35.7-132.2 136.2 8.8 -16.3 7.1 38 36 A G T 3 S- 0 0 46 -2,-0.4 -2,-0.0 1,-0.2 56,-0.0 -0.252 121.3 -18.6 59.3-127.4 9.6 -19.2 4.8 39 37 A N T 3 S+ 0 0 175 56,-0.2 -1,-0.2 -3,-0.0 2,-0.2 0.366 96.5 122.7-102.9 7.2 9.8 -22.6 6.4 40 38 A E < - 0 0 61 -3,-1.5 -3,-0.1 1,-0.1 4,-0.1 -0.507 51.6-152.4 -60.4 127.9 10.3 -21.4 10.0 41 39 A A S S+ 0 0 61 -2,-0.2 -1,-0.1 -5,-0.1 -5,-0.1 0.674 78.0 55.9 -79.4 -26.8 7.5 -22.9 12.3 42 40 A E S S- 0 0 131 -5,-0.1 2,-0.3 -7,-0.1 -5,-0.3 -0.939 95.7-106.4-114.8 136.2 7.5 -20.1 14.8 43 41 A P + 0 0 54 0, 0.0 -7,-0.3 0, 0.0 -2,-0.1 -0.419 54.9 143.7 -65.2 118.1 7.0 -16.4 13.9 44 42 A K + 0 0 86 -9,-1.2 59,-2.2 -2,-0.3 2,-0.3 0.456 36.9 102.0-132.2 -5.6 10.3 -14.3 14.0 45 43 A A E S-GI 35 102D 0 -10,-2.5 -10,-2.4 57,-0.2 2,-0.4 -0.691 70.3-125.6 -86.7 140.3 10.1 -11.8 11.2 46 44 A V E +G 34 0D 0 55,-3.0 102,-2.4 -2,-0.3 2,-0.3 -0.677 44.3 161.0 -90.2 126.3 9.2 -8.2 12.0 47 45 A V E -GJ 33 147D 0 -14,-2.7 -14,-2.0 -2,-0.4 2,-0.5 -0.905 46.0-119.9-136.5 161.0 6.2 -7.0 9.9 48 46 A L E -GJ 32 146D 0 98,-2.3 98,-2.4 -2,-0.3 -16,-0.2 -0.948 34.7-166.1 -96.4 127.9 3.4 -4.5 9.6 49 47 A D E > -G 31 0D 11 -18,-2.9 3,-2.3 -2,-0.5 -18,-1.7 -0.946 19.9-151.8-123.7 112.1 0.2 -6.5 9.6 50 48 A P T 3 S+ 0 0 23 0, 0.0 -20,-0.2 0, 0.0 -1,-0.1 0.608 99.0 52.5 -50.9 -17.4 -3.0 -4.7 8.5 51 49 A H T 3 S+ 0 0 136 -22,-0.1 2,-0.5 -20,-0.1 4,-0.1 0.174 92.6 76.2-115.2 14.9 -4.9 -7.1 10.8 52 50 A H S < S- 0 0 92 -3,-2.3 -21,-1.4 -21,-0.2 -3,-0.3 -0.943 73.2-164.2-119.5 105.8 -2.9 -6.5 14.1 53 51 A R S S+ 0 0 150 -2,-0.5 3,-0.0 1,-0.2 0, 0.0 -0.996 72.5 9.3-138.3 132.6 -4.0 -3.2 15.5 54 52 A P S S- 0 0 88 0, 0.0 -22,-0.4 0, 0.0 -1,-0.2 -0.982 98.2-176.4 -72.0 -18.2 -2.7 -1.6 17.6 55 53 A G - 0 0 20 -24,-0.2 -22,-0.2 -4,-0.1 -2,-0.1 -0.236 35.7 -31.5 82.8-173.5 0.2 -4.0 17.1 56 54 A L B -H 32 0D 71 -24,-2.4 -24,-0.5 -4,-0.1 2,-0.3 -0.263 51.5-137.0 -86.9 161.7 3.4 -4.2 19.1 57 55 A T E - K 0 80D 20 23,-0.5 23,-2.4 24,-0.2 2,-0.3 -0.809 16.3-146.8-114.9 154.9 5.4 -1.4 20.6 58 56 A V E -EK 20 79D 0 -38,-2.6 -38,-1.8 -2,-0.3 2,-0.4 -0.794 6.1-151.9-121.1 164.6 9.1 -0.9 20.6 59 57 A R E - K 0 78D 68 19,-2.9 19,-2.1 -2,-0.3 2,-0.4 -0.982 15.8-139.3-129.7 140.4 11.9 0.5 22.8 60 58 A F E -dK 15 77D 0 -46,-0.5 -44,-3.1 -43,-0.4 2,-0.4 -0.813 24.3-166.5 -97.1 144.3 15.1 2.1 21.6 61 59 A E E + K 0 76D 32 15,-2.6 15,-2.4 -2,-0.4 50,-0.4 -0.973 22.0 155.8-141.5 135.1 18.3 1.3 23.4 62 60 A T - 0 0 11 -2,-0.4 4,-0.2 13,-0.2 48,-0.1 -0.984 39.8-131.8-142.9 144.4 22.0 2.4 23.7 63 61 A P S S+ 0 0 30 0, 0.0 166,-1.0 0, 0.0 47,-0.1 0.508 70.1 122.4 -66.6 -4.3 24.5 2.0 26.7 64 62 A L B S-S 228 0E 11 164,-0.2 2,-2.2 1,-0.1 164,-0.2 -0.368 77.4-114.5 -60.3 136.9 25.3 5.7 26.3 65 63 A A S S+ 0 0 79 162,-1.5 2,-0.3 2,-0.1 -1,-0.1 -0.480 79.8 104.0 -77.3 77.6 24.7 7.5 29.6 66 64 A I - 0 0 56 -2,-2.2 -4,-0.2 -4,-0.2 -51,-0.0 -0.983 67.8-135.5-157.8 147.3 21.8 9.7 28.4 67 65 A A S S+ 0 0 76 -2,-0.3 -52,-1.9 -53,-0.1 2,-0.3 0.491 84.2 41.5 -87.2 -6.8 18.0 9.6 28.7 68 66 A I B S-C 14 0C 47 -54,-0.3 2,-0.3 -52,-0.0 -54,-0.2 -0.850 75.2-119.3-133.4 167.4 17.0 10.3 25.1 69 67 A I - 0 0 0 -56,-2.3 -64,-2.3 -64,-0.3 -56,-0.3 -0.852 18.5-166.6-112.0 157.5 18.1 9.3 21.6 70 68 A T B > -A 4 0A 14 -2,-0.3 3,-1.2 -66,-0.3 45,-0.3 -0.837 40.2-102.0-128.6 170.0 19.5 11.2 18.6 71 69 A E T 3 S+ 0 0 4 -68,-2.2 -69,-0.1 -2,-0.3 -67,-0.1 0.575 117.3 60.9 -68.8 -12.7 20.0 10.4 14.9 72 70 A S T 3 S+ 0 0 16 -69,-0.2 2,-0.3 -70,-0.2 -1,-0.2 0.623 84.3 95.1 -89.0 -19.2 23.7 9.9 15.6 73 71 A F S < S- 0 0 11 -3,-1.2 2,-0.6 42,-0.1 42,-0.4 -0.549 71.9-130.1 -80.0 145.1 23.4 7.1 18.1 74 72 A F - 0 0 9 -2,-0.3 37,-0.4 40,-0.1 2,-0.3 -0.794 39.4-169.0 -93.6 127.2 23.7 3.4 17.2 75 73 A L B -L 113 0D 0 38,-3.4 38,-2.4 -2,-0.6 2,-0.3 -0.783 30.8-138.6-122.2 148.9 20.7 1.5 18.7 76 74 A N E -K 61 0D 5 -15,-2.4 -15,-2.6 35,-0.3 2,-0.4 -0.778 25.8-154.1 -87.9 149.0 19.2 -1.8 19.6 77 75 A I E +K 60 0D 0 -2,-0.3 12,-3.0 12,-0.3 2,-0.3 -0.983 21.3 166.2-121.1 138.2 15.5 -1.9 18.9 78 76 A K E -K 59 0D 18 -19,-2.1 -19,-2.9 -2,-0.4 2,-0.2 -0.984 36.5-102.8-147.4 160.0 13.3 -4.4 20.8 79 77 A F E -K 58 0D 6 -2,-0.3 -21,-0.3 -21,-0.2 8,-0.0 -0.457 40.6-114.0 -72.2 149.7 9.6 -5.1 21.5 80 78 A V E S+K 57 0D 28 -23,-2.4 -23,-0.5 1,-0.2 2,-0.2 -0.970 107.1 24.1-130.3 122.0 8.2 -4.0 24.8 81 79 A P S S- 0 0 118 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.722 91.6-173.8 -68.7 158.3 7.4 -6.3 26.4 82 80 A S - 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