@text Chris Reed GBCH 722 Structure and Function of Biomolecules 5-6-96 Kinemage of Kringle 2 of Human Tissue Plasminogen Activator. This is a kinemage of kringle 2 of tissue plasminogen activator (t-PA) which is a serine protease of the trypsin family. T-PA converts plasminogen to plasmin, and plasmin degrades fibrin. T-PA probably interacts with fibrin through a lysine residue on fibrin and a lysine binding site on t-PA. Human t-PA is a protein with several domains. One is like a fibronectin type I finger. A second is like an epidermal growth factor domain. A third is the C terminal proteolytic domain of trypsin serine proteases. Finally, t-PA has two kringles. Kringles are independently folding protein domains of about 80 amino acids, and they tend to mediate protein-protein interactions. They have three characteristic disulfide bridges. Several kringles have a lysine binding site which they use to bind fibrin. In crystal form t-PA kringle 2 associates with itself through a lysine residue of one kringle and the lysine binding site of another. This is probably the same way the kringle interacts with other proteins. T-PA has two kringles, plasminogen (plgn) has five, and prothrombin (pt) has two. Kringle 1 of pt and kringle 4 of plgn have lysine binding sites similar to the one on t-PA kringle 2. Kringles can be placed into two categories. Group I members have longer loops at positions 28-42a and 66-70a like t-PA kringles. Group II members have shorter loops and include plgn kringles and pt kringles. T-PA's high affinity binding to fibrin depends on the fibronectin-like domain and kringle 2. The kringle in this kinemage was a recombinant kringle sequence which was expressed in E. coli with the alkaline phosphatase promoter and the stII enterotoxin signal sequence. It was purified by affinity chromatography on lysine-Sepharose and then cation exchange chromatography. Equilibrium dialysis showed that there was one L-lysine binding site on kringle 2 (KD= 100uM). The UV absorption spectrum for t-PA kringle 2 had a peak at 280 nm and a shoulder at 290 nm (due to the presence of tryptophan and tyrosine). Since there was no reaction with DTNB and concentrated denaturing agent, all the cysteines must have been in disulfide bonds. The affinity for lysine as a ligand was tested with affinity chromatography and competition experiments and found to be within expected parameters, and antibody made to recognize native t-PA also recognized refolded recombinant t-PA kringle 2. T-PA kringle 2 had an oblate ellipsoid shape and dimensions of 34 x 30 x 17 Angstroms. For the following descriptions of structures, please refer to the kinemage where residue labels, hydrogen bonds, and side chains can be turned on and off. There is not much secondary structure overall, but the kringle is 6% alpha helix and 25% beta sheet. Pro(61)-Lys(67) and Arg(70)-Cys(75) form a two stranded antiparallel beta ribbon. Arg(52) with Trp(62) and Ser(14)-Thr(16) with Ala(20)-Cys(22) are two main chain hydrogen bond sites which make interactions like a beta sheet. Ser(41)-Gly(45) make an irregular helix with these main chain hydrogen bonds: 41 to 43, 41 to 44, 42 to 44, and 42 to 45. There are seven beta turns: Phe(3)-Gly(6), Gly(6)-Tyr(9), Ile(16)-Ala(20), Pro(24)-Ser(27), Ser(27)-Leu(30), Leu(30)-Lys(33), and Lys(67)-Arg(70). Three tryptophans help form the hydrophobic core of kringle 2 with these associations: Trp(25) with Trp(62), Trp(62) with Trp(72), Trp(62) with His(64), Leu(30) with His(64), Lys(33) with His(64), and Trp(25) with Leu(46). Leu(46), His(48), Tyr(35), Tyr(74), and Leu(71) also contribute to the hydrophobic core. (see view 4, 3rd new group labels) Many of the residues of the hydrophobic core have hydrophobic aromatic side chains which can interact with the lysine ligand. Three disulfide bonds connect four loops to form kringle 2. Two disulfide bonds are in the center of the kringle Cys(22)-Cys(63) and Cys(51)-Cys(75), and one disulfide bond connects the C terminus to the N terminus Cys(1)-Cys(80). (see view 2, 1st new group labels) There is also a chloride ion heteroatom associated with the kringle. A low concentration of chloride is enough to precipitate the kringle protein, and chloride is required for crystal formation. The chloride binds between the main chain amides of Val(34) and Tyr(35). (see view 3, 2nd new group labels) These residues are in a loop that surrounds the lysine binding pocket. The chloride also interacts with the C gamma methylene of Lys(33) and C epsilon 1 of His(64). Chloride must have some sort of regulatory role because in plgn kringle 4, it prevents activation. In plgn kringle 4, epsilon amino caproic acid allows activation and in t-PA kringle 2, it solubulizes the precipitate. The caproic acid probably does this by blocking the lysine binding pocket where the chloride resides. The lysine binding pocket of plgn kringle 4 includes two tryptophans, two aspartates, and two positively charged sites to interact with lysine's negative carboxylate. T-PA kringle 2 has extra residues inserted in three sites, so it has longer loops than plgn kringle 4 and pt kringle 1. These sites of insertion are: two inserts between Ser(41) and Gly(45), two inserts between Met(28) and Glu(42a), and one insert between Leu(66) and Leu(70a). (see view 6, 5th new group labels) Lys(47a) is also different in kringle 2, but it does not affect the structure significantly. Based on how plgn kringle 4 complexes with lysine, three key sites for lysine binding in t-PA kringle 2 can be identified. First, the negative side chains of Asp(55) and Asp(57) interact with the positive N zeta of lysine, and there are hydrogen bonds: 55 O delta 2 and Trp(62)-N epsilon 1, 57 O delta 2 and Tyr(74)-O eta. Second, the hydrophobic parts of Trp(62) and Trp(72) interact with the methylenes of lysine and the tryptophan side chains form a groove for the hydrophobic part of lysine. Third, the positive N zeta of Lys(33) interacts with the negative carboxylate of the lysine ligand. In the third site, plgn kringle 4 has Arg(71) instead of Lys(33), but the positions are the same, so there is structural homology. (see view 5, 4th new group labels) Mutation of Asp(55) or Asp(57) or removal of the positive charge at Lys(33) decreases the ability to bind lysine. Mutation of residues inside the lysine binding pocket are harmful to function, but mutations outside the pocket have little effect on lysine binding. T-PA kringle 1 has Ser(72), whereas kringle 2 has Trp(72). A kringle 2 mutant at position 72 loses lysine binding capability, and kringle 1 does not have lysine binding capability, so the side chain of Trp(72) must be required. His(64) of kringle 2 is also important for lysine binding because it interacts with Lys(33) and Trp(62). At position 64, His, Tyr, or Phe is conserved, and changes at position 64 affect lysine binding. Sources Biochemistry (1992) 31, 270-279. Eur. J. Biochem. (1991) 197, 155-165. J. Mol. Biol. (1991) 222, 1035-1051. Biochemistry (1989) 28, 1884-1891. @kinemage 1 @caption Kringle 2 of Human Tissue Plasminogen Activator. The kringle appears with the ca-ca connections in white, the chloride in pink, the disulfide bonds in yellow, and the hydrogen bonds in purple. These may be turned off if desired. In order to see the shape of the kringle better, other aspects of structure are turned off and may be turned on as needed. The non-ca-ca elements of the main chain are orange, the side chains are brown, and labels of all the residues are cyan. Atom markers for oxygens, nitrogens, and sulfurs are also color coded and may be turned on and off. The four "new group" entries are sets of labels keyed to the text and the view menu.0 @thinline @perspective @zoom 1.00 @zslab 200 @matrix 1.000000 -0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 -0.000000 1.000000 @2viewid {disulfide bonds} @2zoom 1.00 @2zslab 200 @2center -23.912 -41.968 -17.942 @2matrix -0.826160 0.548407 0.129264 0.538387 0.836020 -0.105875 -0.166130 -0.017876 -0.985943 @3viewid {chloride} @3zoom 1.00 @3zslab 200 @3center -23.912 -41.968 -17.942 @3matrix -0.498746 0.441251 0.746023 -0.220827 -0.897000 0.382919 0.838146 0.026237 0.544814 @4viewid {h-phobic core} @4zoom 1.00 @4zslab 200 @4center -23.912 -41.968 -17.942 @4matrix -0.393475 0.035323 -0.918657 -0.801419 -0.502790 0.323928 -0.450450 0.863686 0.226144 @5viewid {Lys binding} @5zoom 1.00 @5zslab 200 @5center -23.912 -41.968 -17.942 @5matrix -0.283601 0.660692 -0.695022 0.553465 0.704652 0.444006 0.783101 -0.258749 -0.565510 @6viewid {insert sites} @6zoom 1.00 @6zslab 200 @6center -23.912 -41.968 -17.942 @6matrix -0.168414 -0.516037 0.839847 0.895404 0.276179 0.349251 -0.412175 0.810821 0.415549 @7zoom 1.00 @7zslab 200 @7center -23.912 -41.968 -17.942 @7matrix 0.195400 -0.365469 -0.910083 0.055854 -0.922317 0.382375 -0.979132 -0.125548 -0.159808 @group {subunit 1} @subgroup {mainchain} @vectorlist {mc} color= orange off { n cys a 1 } P -20.505, -55.895, -19.516 { n cys a 1 } -20.505, -55.895, -19.516 { ca cys a 1 } -21.780, -55.606, -20.140 { c cys a 1 } -22.747, -55.215, -19.039 { o cys a 1 } -22.416, -55.329, -17.866 { c cys a 1 } P -22.747, -55.215, -19.039 { n tyr a 2 } -23.957, -54.751, -19.302 { ca tyr a 2 } -24.853, -54.437, -18.202 { c tyr a 2 } -26.054, -55.361, -18.132 { o tyr a 2 } -26.578, -55.750, -19.166 { c tyr a 2 } P -26.054, -55.361, -18.132 { n phe a 3 } -26.493, -55.712, -16.926 { ca phe a 3 } -27.724, -56.469, -16.715 { c phe a 3 } -28.894, -55.549, -16.487 { o phe a 3 } -28.781, -54.546, -15.807 { c phe a 3 } P -28.894, -55.549, -16.487 { n gly a 4 } 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{ n tyr a 9 } -24.782, -50.862, -13.105 { ca tyr a 9 } -23.564, -50.836, -13.882 { c tyr a 9 } -22.704, -49.734, -13.348 { o tyr a 9 } -23.124, -48.595, -13.149 { c tyr a 9 } P -22.704, -49.734, -13.348 { n arg a 10 } -21.464, -50.145, -13.197 { ca arg a 10 } -20.423, -49.292, -12.662 { c arg a 10 } -19.091, -49.492, -13.383 { o arg a 10 } -17.993, -49.361, -12.846 { c arg a 10 } P -19.091, -49.492, -13.383 { n gly a 11 } -19.138, -49.832, -14.662 { ca gly a 11 } -17.921, -49.999, -15.432 { c gly a 11 } -17.432, -48.658, -15.941 { o gly a 11 } -17.940, -47.576, -15.662 { c gly a 11 } P -17.432, -48.658, -15.941 { n thr a 12 } -16.473, -48.799, -16.833 { ca thr a 12 } -15.762, -47.642, -17.308 { c thr a 12 } -15.945, -47.216, -18.747 { o thr a 12 } -15.130, -46.477, -19.310 { c thr a 12 } P -15.945, -47.216, -18.747 { n his a 13 } -17.051, -47.678, -19.317 { ca his a 13 } -17.396, -47.283, -20.656 { c his a 13 } -17.716, -45.803, -20.596 { o his a 13 } -18.321, -45.346, -19.667 { c his 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18 } -20.556, -41.206, -32.744 { c ser a 18 } P -21.122, -41.908, -31.895 { n gly a 19 } -20.454, -42.608, -30.961 { ca gly a 19 } -18.997, -42.574, -30.830 { c gly a 19 } -18.450, -41.339, -30.142 { o gly a 19 } -17.261, -41.084, -30.149 { c gly a 19 } P -18.450, -41.339, -30.142 { n ala a 20 } -19.313, -40.498, -29.596 { ca ala a 20 } -18.903, -39.325, -28.850 { c ala a 20 } -18.525, -39.759, -27.446 { o ala a 20 } -18.905, -40.798, -26.916 { c ala a 20 } P -18.525, -39.759, -27.446 { n ser a 21 } -17.686, -38.961, -26.835 { ca ser a 21 } -17.215, -39.295, -25.502 { c ser a 21 } -18.048, -38.555, -24.514 { o ser a 21 } -18.361, -37.392, -24.742 { c ser a 21 } P -18.048, -38.555, -24.514 { n cys a 22 } -18.358, -39.240, -23.417 { ca cys a 22 } -19.094, -38.628, -22.325 { c cys a 22 } -18.436, -37.437, -21.678 { o cys a 22 } -17.211, -37.382, -21.643 { c cys a 22 } P -18.436, -37.437, -21.678 { n leu a 23 } -19.243, -36.473, -21.258 { ca leu a 23 } -18.804, -35.445, -20.366 { c leu a 23 } -18.690, -36.037, -18.953 { o leu a 23 } -19.334, -36.987, -18.496 { c leu a 23 } P -18.690, -36.037, -18.953 { n pro a 24 } -17.740, -35.518, -18.214 { ca pro a 24 } -17.597, -35.869, -16.824 { c pro a 24 } -18.863, -35.573, -16.048 { o pro a 24 } -19.453, -34.547, -16.313 { c pro a 24 } P -18.863, -35.573, -16.048 { n trp a 25 } -19.319, -36.361, -15.080 { ca trp a 25 } -20.462, -35.982, -14.273 { c trp a 25 } -20.182, -34.754, -13.390 { o trp a 25 } -21.093, -34.084, -12.881 { c trp a 25 } P -20.182, -34.754, -13.390 { n asn a 26 } -18.905, -34.384, -13.230 { ca asn a 26 } -18.559, -33.179, -12.494 { c asn a 26 } -18.204, -31.952, -13.337 { o asn a 26 } -17.740, -30.910, -12.854 { c asn a 26 } P -18.204, -31.952, -13.337 { n ser a 27 } -18.474, -32.046, -14.641 { ca ser a 27 } -18.362, -30.877, -15.514 { c ser a 27 } -19.189, -29.645, -15.140 { o ser a 27 } -20.336, -29.703, -14.733 { c ser a 27 } P -19.189, -29.645, -15.140 { n met a 28 } -18.580, -28.484, -15.155 { ca met a 28 } -19.187, -27.166, -14.963 { c met a 28 } -20.266, -26.830, -15.974 { o met a 28 } -21.186, -26.043, -15.746 { c met a 28 } P -20.266, -26.830, -15.974 { n ile a 29 } -20.170, -27.448, -17.137 { ca ile a 29 } -21.180, -27.246, -18.171 { c ile a 29 } -22.556, -27.785, -17.758 { o ile a 29 } -23.570, -27.357, -18.288 { c ile a 29 } P -22.556, -27.785, -17.758 { n leu a 30 } -22.611, -28.685, -16.754 { ca leu a 30 } -23.819, -29.340, -16.283 { c leu a 30 } -24.448, -28.656, -15.110 { o leu a 30 } -25.322, -29.217, -14.488 { c leu a 30 } P -24.448, -28.656, -15.110 { n ile a 31 } -24.057, -27.442, -14.744 { ca ile a 31 } -24.693, -26.770, -13.616 { c ile a 31 } -26.175, -26.532, -14.011 { o ile a 31 } -26.488, -26.097, -15.117 { c ile a 31 } P -26.175, -26.532, -14.011 { n gly a 32 } -27.140, -26.880, -13.169 { ca gly a 32 } -28.536, -26.739, -13.556 { c gly a 32 } -29.260, -28.078, -13.686 { o gly a 32 } -30.433, -28.209, -13.353 { c gly a 32 } P -29.260, -28.078, -13.686 { n lys a 33 } -28.502, -29.058, -14.210 { ca lys a 33 } -28.860, -30.445, -14.369 { c lys a 33 } -29.070, -31.280, -13.101 { o lys a 33 } -28.436, -31.063, -12.081 { c lys a 33 } P -29.070, -31.280, -13.101 { n val a 34 } -29.915, -32.299, -13.088 { ca val a 34 } -30.156, -33.067, -11.890 { c val a 34 } -29.138, -34.182, -11.712 { o val a 34 } -28.723, -34.436, -10.587 { c val a 34 } P -29.138, -34.182, -11.712 { n tyr a 35 } -28.745, -34.832, -12.819 { ca tyr a 35 } -27.838, -35.953, -12.802 { c tyr a 35 } -26.393, -35.647, -13.154 { o tyr a 35 } -25.823, -35.923, -14.209 { c tyr a 35 } P -26.393, -35.647, -13.154 { n thr a 36 } -25.862, -34.969, -12.145 { ca thr a 36 } -24.463, -34.638, -12.029 { c thr a 36 } -23.931, -35.318, -10.770 { o thr a 36 } -24.654, -35.992, -10.050 { c thr a 36 } P -23.931, -35.318, -10.770 { n ala a 37 } -22.632, -35.075, -10.512 { ca ala a 37 } -21.856, -35.381, -9.293 { c ala a 37 } -22.213, -34.611, -7.987 { o ala a 37 } -21.878, -34.999, -6.858 { c ala a 37 } P -22.213, -34.611, -7.987 { n gln a 38 } -22.840, -33.441, -8.123 { ca gln a 38 } -23.291, -32.661, -7.000 { c gln a 38 } -24.688, -33.078, -6.630 { o gln a 38 } -25.297, -32.497, -5.755 { c gln a 38 } P -24.688, -33.078, -6.630 { n asn a 39 } -25.242, -34.118, -7.240 { ca asn a 39 } -26.521, -34.642, -6.815 { c asn a 39 } -26.297, -35.217, -5.403 { o asn a 39 } -25.249, -35.809, -5.128 { c asn a 39 } P -26.297, -35.217, -5.403 { n pro a 40 } -27.220, -35.065, -4.451 { ca pro a 40 } -27.126, -35.604, -3.095 { c pro a 40 } -26.962, -37.114, -3.008 { o pro a 40 } -26.570, -37.649, -1.972 { c pro a 40 } P -26.962, -37.114, -3.008 { n ser a 41 } -27.298, -37.836, -4.088 { ca ser a 41 } -27.127, -39.275, -4.122 { c ser a 41 } -26.078, -39.693, -5.111 { o ser a 41 } -25.976, -40.877, -5.394 { c ser a 41 } P -26.078, -39.693, -5.111 { n ala a 42 } -25.282, -38.793, -5.672 { ca ala a 42 } -24.149, -39.100, -6.546 { c ala a 42 } -23.388, -40.354, -6.168 { o ala a 42 } -23.229, -41.273, -6.961 { 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{ ch2 trp a 72 } -31.938, -40.380, -22.861 { ca glu a 73 } P -27.130, -40.001, -25.179 { cb glu a 73 } -26.154, -39.789, -26.270 { cg glu a 73 } -26.325, -40.427, -27.612 { cd glu a 73 } -25.551, -39.487, -28.502 { oe1 glu a 73 } -26.112, -38.479, -28.927 { cd glu a 73 } P -25.551, -39.487, -28.502 { oe2 glu a 73 } -24.361, -39.700, -28.710 { ca tyr a 74 } P -27.192, -43.713, -24.551 { cb tyr a 74 } -28.136, -44.745, -25.052 { cg tyr a 74 } -29.523, -44.473, -24.549 { cd1 tyr a 74 } -29.815, -44.563, -23.198 { ce1 tyr a 74 } -31.097, -44.301, -22.799 { cz tyr a 74 } -32.023, -43.958, -23.769 { oh tyr a 74 } -33.300, -43.667, -23.428 { cg tyr a 74 } P -29.523, -44.473, -24.549 { cd2 tyr a 74 } -30.472, -44.137, -25.491 { ce2 tyr a 74 } -31.745, -43.870, -25.102 { cz tyr a 74 } -32.023, -43.958, -23.769 { ca cys a 75 } P -23.982, -45.393, -24.214 { cb cys a 75 } -23.348, -45.586, -22.884 { sg cys a 75 } -22.699, -44.050, -22.219 { ca asp a 76 } P -22.400, -48.038, -26.232 { cb asp a 76 } -21.219, -47.534, -27.075 { cg asp a 76 } -21.024, -48.124, -28.456 { od1 asp a 76 } -21.867, -48.898, -28.922 { cg asp a 76 } P -21.024, -48.124, -28.456 { od2 asp a 76 } -20.013, -47.790, -29.077 { ca val a 77 } P -22.327, -50.760, -23.492 { cb val a 77 } -22.677, -50.526, -22.013 { cg1 val a 77 } -21.868, -51.479, -21.182 { cb val a 77 } P -22.677, -50.526, -22.013 { cg2 val a 77 } -22.397, -49.115, -21.581 { ca pro a 78 } P -23.375, -54.308, -24.717 { cb pro a 78 } -22.357, -55.361, -25.068 { cg pro a 78 } -21.191, -54.989, -24.233 { cd pro a 78 } -21.180, -53.478, -24.474 { n pro a 78 } P -22.585, -53.138, -24.372 { cd pro a 78 } -21.180, -53.478, -24.474 { ca ser a 79 } P -26.331, -55.758, -22.803 { cb ser a 79 } -27.777, -55.942, -23.304 { og ser a 79 } -28.568, -56.789, -22.478 { ca cys a 80 } P -25.267, -59.002, -20.993 { cb cys a 80 } -25.167, -59.273, -19.490 { sg cys a 80 } -24.001, -58.199, -18.610 @dotlist {scn} color= blue off { nd2 asn a 5 } -33.525, -49.551, -15.305 { 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-36.819, -31.401 { nd2 asn a 68 } -23.382, -31.223, -34.801 { ne arg a 69 } -18.470, -24.236, -30.994 { nh1 arg a 69 } -16.761, -22.653, -30.391 { nh2 arg a 69 } -17.222, -23.229, -32.619 { ne arg a 70 } -27.806, -30.248, -29.915 { nh1 arg a 70 } -29.882, -30.794, -28.919 { nh2 arg a 70 } -28.513, -32.446, -29.816 { ne1 trp a 72 } -31.585, -36.737, -22.799 @dotlist {sco} color= red off { oh tyr a 2 } -28.628, -52.050, -22.775 { od1 asn a 5 } -31.977, -51.101, -14.992 { og ser a 7 } -30.864, -50.490, -12.285 { oh tyr a 9 } -19.446, -49.616, -18.457 { og1 thr a 12 } -13.863, -48.918, -17.874 { og ser a 14 } -15.030, -43.270, -21.941 { og1 thr a 16 } -22.285, -41.140, -27.898 { oe1 glu a 17 } -27.953, -45.671, -29.301 { oe2 glu a 17 } -27.336, -47.357, -28.049 { og ser a 18 } -22.662, -39.792, -30.966 { og ser a 21 } -14.856, -39.337, -26.235 { od1 asn a 26 } -15.903, -34.133, -13.292 { og ser a 27 } -18.629, -30.201, -17.803 { oh tyr a 35 } -32.925, -39.105, -11.022 { og1 thr a 36 } -24.748, -32.865, -10.557 { oe1 gln a 38 } -19.677, -30.825, -8.207 { od1 asn a 39 } -28.661, -37.181, -6.857 { og ser a 41 } -29.378, -39.857, -3.498 { oe1 gln a 42a} -20.143, -40.553, -0.958 { od1 asn a 49 } -14.964, -40.404, -18.742 { oh tyr a 50 } -12.226, -44.240, -15.330 { od1 asn a 53 } -30.714, -45.025, -16.275 { od1 asp a 55 } -31.751, -42.036, -16.151 { od2 asp a 55 } -32.198, -39.961, -16.279 { od1 asp a 57 } -33.783, -43.906, -20.760 { od2 asp a 57 } -32.885, -42.084, -20.064 { od1 asn a 68 } -21.257, -30.716, -34.926 { og1 thr a 71 } -29.007, -33.902, -26.346 { oe1 glu a 73 } -26.112, -38.479, -28.927 { oe2 glu a 73 } -24.361, -39.700, -28.710 { oh tyr a 74 } -33.300, -43.667, -23.428 { od1 asp a 76 } -21.867, -48.898, -28.922 { od2 asp a 76 } -20.013, -47.790, -29.077 { og ser a 79 } -28.568, -56.789, -22.478 @dotlist {scs} color= yellow off { sg cys a 1 } -22.351, -58.271, -19.766 { sg cys a 22 } -20.189, -41.037, -21.740 { sd met a 28 } -17.198, -24.944, -12.538 { sg cys a 51 } -21.245, -44.766, -21.063 { sg cys a 63 } -22.079, -40.353, -21.900 { sg cys a 75 } -22.699, -44.050, -22.219 { sg cys a 80 } -24.001, -58.199, -18.610 @vectorlist {ss} color= yellow { sg cys a 22 } P -20.189, -41.037, -21.740 { sg cys a 63 } -22.079, -40.353, -21.900 { sg cys a 51 } P -21.245, -44.766, -21.063 { sg cys a 75 } -22.699, -44.050, -22.219 { sg cys a 1 } P -22.351, -58.271, -19.766 { sg cys a 80 } -24.001, -58.199, -18.610 @labellist {lb} color= cyan off { C } -22.289, -56.832, -20.855 { Y } -25.319, -52.987, -18.332 { F } -27.753, -57.346, -15.476 { G } -31.325, -55.240, -16.934 { N } -32.587, -50.643, -17.256 { G } -27.841, -51.094, -16.361 { S } -30.243, -49.240, -12.500 { A } -26.571, -52.834, -10.840 { Y } -23.914, -50.582, -15.325 { R } -20.276, -49.581, -11.145 { G } -17.921, -49.999, -15.432 { T } -14.265, -47.842, -17.040 { H } -18.587, -48.086, -21.121 { S } -16.114, -42.915, -21.103 { L } -17.936, -44.376, -26.337 { T } -22.742, -41.737, -26.715 { E } -25.308, -44.818, -29.583 { S } -23.233, -40.658, -31.937 { G } -18.997, -42.574, -30.830 { A } -20.043, -38.338, -28.760 { S } -15.755, -38.871, -25.230 { C } -19.321, -39.577, -21.194 { L } -19.763, -34.259, -20.278 { P } -16.374, -35.033, -16.433 { W } -20.840, -37.163, -13.429 { N } -17.437, -33.526, -11.557 { S } -18.722, -31.285, -16.910 { M } -18.124, -26.056, -15.052 { I } -20.693, -27.934, -19.484 { L } -23.533, -30.774, -15.873 { I } -23.955, -25.420, -13.318 { G } -28.536, -26.739, -13.556 { K } -27.804, -31.087, -15.173 { V } -31.595, -33.618, -11.972 { Y } -28.433, -37.029, -13.720 { T } -24.226, -33.139, -11.853 { A } -20.398, -35.115, -9.603 { Q } -23.258, -31.180, -7.341 { N } -26.997, -35.740, -7.815 { P } -28.387, -35.162, -2.419 { S } -28.407, -39.993, -4.509 { A } -23.209, -37.949, -6.499 { Q } -22.595, -41.325, -2.686 { A } -26.487, -44.053, -3.804 { L } -26.422, -42.250, -8.707 { G } -22.124, -43.739, -9.190 { L } -23.224, -39.305, -10.560 { G } -18.548, -38.913, -9.506 { K } -14.250, -36.859, -9.846 { H } -15.409, -40.850, -13.412 { N } -16.577, -38.807, -18.433 { Y } -17.852, -44.143, -16.148 { C } -21.979, -45.344, -19.526 { R } -24.232, -43.656, -14.505 { N } -28.689, -46.269, -16.067 { P } -28.105, -41.926, -12.113 { D } -32.685, -40.918, -14.219 { G } -34.190, -45.460, -14.517 { D } -32.723, -44.001, -18.674 { A } -33.635, -47.729, -22.281 { K } -29.218, -48.976, -21.986 { P } -25.306, -47.226, -19.078 { W } -27.658, -42.310, -20.860 { C } -22.653, -40.078, -20.227 { H } -24.033, -35.049, -19.959 { V } -22.387, -36.255, -25.360 { L } -20.541, -31.553, -26.215 { K } -24.346, -33.471, -30.350 { N } -22.457, -29.581, -33.132 { R } -20.707, -26.099, -29.372 { R } -25.684, -28.433, -28.812 { L } -25.288, -29.134, -23.124 { T } -27.775, -33.200, -26.329 { W } -28.082, -36.842, -22.199 { E } -26.154, -39.789, -26.270 { Y } -28.136, -44.745, -25.052 { C } -23.348, -45.586, -22.884 { D } -21.219, -47.534, -27.075 { V } -22.677, -50.526, -22.013 { P } -22.357, -55.361, -25.068 { S } -27.777, -55.942, -23.304 { C } -25.167, -59.273, -19.490 @subgroup {het groups} @vectorlist {ht} color= pink {Cl cl a 1 } P -30.019, -34.496, -15.719 {Cl cl a 1 } -30.019, -34.496, -15.719 {Cl cl a 1 } P U -31.019, -34.496, -15.719 {Cl cl a 1 } U -29.019, -34.496, -15.719 {Cl cl a 1 } P U -30.019, -35.496, -15.719 {Cl cl a 1 } U -30.019, -33.496, -15.719 {Cl cl a 1 } P U -30.019, -34.496, -16.719 {Cl cl a 1 } U -30.019, -34.496, -14.719 @dotlist {hts} color= yellow {Cl cl a 1 } -30.019, -34.496, -15.719 @group {new group} dominant off @subgroup {} nobutton @labellist {Drawn} color= green { ca cys a 1 } -21.780, -55.606, -20.140 { ca cys a 80 } -25.267, -59.002, -20.993 { ca cys a 51 } -21.776, -44.358, -18.364 { ca cys a 63 } -24.137, -39.840, -20.125 {cys 75 hn} -25.869, -45.196, -23.290 { ca cys a 22 } -19.094, -38.628, -22.325 @group {new group} dominant off @subgroup {} nobutton @labellist {Drawn} color= green { ca val a 34 } -30.156, -33.067, -11.890 { ca tyr a 35 } -27.838, -35.953, -12.802 {Cl cl a 1 } -30.019, -34.496, -15.719 @group {new group} dominant off @subgroup {} nobutton @labellist {Drawn} color= green { ca leu a 46 } -21.989, -40.211, -10.532 { ca his a 48 } -15.369, -39.419, -13.939 { ca trp a 62 } -26.232, -43.011, -20.688 { ca trp a 25 } -20.462, -35.982, -14.273 { ca lys a 33 } -28.860, -30.445, -14.369 { ca his a 64 } -24.181, -36.170, -20.978 { ca trp a 72 } -27.285, -36.565, -23.484 @group {new group} dominant off @subgroup {} nobutton @labellist {Drawn} color= green { ca asp a 55 } -32.654, -42.184, -13.408 { ca asp a 57 } -33.702, -45.035, -18.195 { ca trp a 72 } -27.285, -36.565, -23.484 { ca lys a 33 } -28.860, -30.445, -14.369 @group {new group} dominant off @subgroup {} nobutton @labellist {Drawn} color= green { ca gly a 45 } P -22.124, -43.739, -9.190 { ca ser a 41 } P -27.127, -39.275, -4.122 { ca gln a 42a} P -22.444, -41.585, -4.191 { ca met a 28 } P -19.187, -27.166, -14.963 { ca leu a 66 } P -21.818, -32.306, -26.428 { ca leu a 70a} P -25.351, -29.909, -24.407 { ca lys a 47a} P -15.328, -37.369, -10.807