diff --git a/modules/mol/alg/pymod/superpose.py b/modules/mol/alg/pymod/superpose.py
index 20298737afe5e0236841dd1a4175acaa7b43c64d..546d71c4611c01a5dc64bb07f27dfbe062bb3392 100644
--- a/modules/mol/alg/pymod/superpose.py
+++ b/modules/mol/alg/pymod/superpose.py
@@ -193,8 +193,8 @@ def _MatchResidueByAln(ent_a, ent_b, atoms, alnmethod):
## fetch chains (peptide-linking residues only)
chain_a = ent_a.chains[i]
chain_b = ent_b.chains[i]
- chain_view_a = chain_a.Select('protein=true')
- chain_view_b = chain_b.Select('protein=true')
+ chain_view_a = chain_a.Select('peptide=true')
+ chain_view_b = chain_b.Select('peptide=true')
if chain_view_a.chain_count == 0 or chain_view_b.chain_count == 0:
# skip empty chains
continue
@@ -240,12 +240,12 @@ def MatchResidueByLocalAln(ent_a, ent_b, atoms='all'):
"""
Match residues by local alignment. Takes **ent_a** and **ent_b**, extracts the
sequences chain-wise and aligns them in Smith/Waterman manner using the
- BLOSUM62 matrix for scoring. Only residues which are marked as "protein" (see
- :attr:`~ost.mol.ResidueHandle.is_protein`) are considered for alignment. The
- residues of the entities are then matched based on this alignment. Only atoms
- present in both residues are included in the views. Chains are processed in
- order of appearance. If **ent_a** and **ent_b** contain a different number of
- chains, processing stops with the lower count.
+ BLOSUM62 matrix for scoring. Only residues which are marked as :attr:`peptide
+ linking <ost.mol.ResidueHandle.peptide_linking>` are considered for alignment.
+ The residues of the entities are then matched based on this alignment. Only
+ atoms present in both residues are included in the views. Chains are processed
+ in order of appearance. If **ent_a** and **ent_b** contain a different number
+ of chains, processing stops with the lower count.
:param ent_a: The first entity
:type ent_a: :class:`~ost.mol.EntityView` or :class:`~ost.mol.EntityHandle`
diff --git a/modules/mol/alg/tests/test_convenient_superpose.py b/modules/mol/alg/tests/test_convenient_superpose.py
index 728f315dea87ccca22f99e399669fbf9591d35c6..408e00f97c8b6a366de78e8b6d0e42f1ef3a2e98 100644
--- a/modules/mol/alg/tests/test_convenient_superpose.py
+++ b/modules/mol/alg/tests/test_convenient_superpose.py
@@ -176,7 +176,7 @@ class TestConvenientSuperpose(unittest.TestCase):
view1, view2 = mol.alg.MatchResidueByLocalAln(ent_view_wrong, ent_view)
self.assertEqualAtomOrder(view1, view2)
- def testWrongResidueOrder(self):
+ def testWrongResidueOrder(self):
ent_view = io.LoadEntity(os.path.join("testfiles","1aho.pdb")).Select("")
ent_view_wrong = ent_view.CreateEmptyView()
for c in ent_view.chains:
@@ -193,6 +193,37 @@ class TestConvenientSuperpose(unittest.TestCase):
view1, view2 = mol.alg.MatchResidueByNum(ent_view_wrong, ent_view)
self.assertEqualAtomOrder(view1, view2)
+ def testPeptideFilter(self):
+ # check that CA only chains are ok and ligand chains are skipped
+ ent_1_full = io.LoadPDB(os.path.join("testfiles", "5tglA.pdb"))
+ ent_2_full = io.LoadPDB(os.path.join("testfiles", "5tglA_modified.pdb"))
+ exp_atom_count = 253
+ # check CA-only chain
+ ent_1 = ent_1_full.Select("cname=A")
+ ent_2 = ent_2_full.Select("cname=A")
+ view1, view2 = mol.alg.MatchResidueByLocalAln(ent_1, ent_2)
+ self.assertEqual(view1.atom_count, exp_atom_count)
+ self.assertEqual(view2.atom_count, exp_atom_count)
+ view1, view2 = mol.alg.MatchResidueByGlobalAln(ent_1, ent_2)
+ self.assertEqual(view1.atom_count, exp_atom_count)
+ self.assertEqual(view2.atom_count, exp_atom_count)
+ # check ligand chain
+ ent_1_ligand = ent_1_full.Select("cname='_'")
+ ent_2_ligand = ent_2_full.Select("cname='_'")
+ view1, view2 = mol.alg.MatchResidueByLocalAln(ent_1_ligand, ent_2_ligand)
+ self.assertEqual(view1.atom_count, 0)
+ self.assertEqual(view2.atom_count, 0)
+ view1, view2 = mol.alg.MatchResidueByGlobalAln(ent_1_ligand, ent_2_ligand)
+ self.assertEqual(view1.atom_count, 0)
+ self.assertEqual(view2.atom_count, 0)
+ # check both together
+ view1, view2 = mol.alg.MatchResidueByLocalAln(ent_1_full, ent_2_full)
+ self.assertEqual(view1.atom_count, exp_atom_count)
+ self.assertEqual(view2.atom_count, exp_atom_count)
+ view1, view2 = mol.alg.MatchResidueByGlobalAln(ent_1_full, ent_2_full)
+ self.assertEqual(view1.atom_count, exp_atom_count)
+ self.assertEqual(view2.atom_count, exp_atom_count)
+
if __name__ == "__main__":
from ost import testutils
testutils.RunTests()
diff --git a/modules/mol/alg/tests/testfiles/5tglA.pdb b/modules/mol/alg/tests/testfiles/5tglA.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..81ef2a4fac9068d3bff31f49b2013db9f1422590
--- /dev/null
+++ b/modules/mol/alg/tests/testfiles/5tglA.pdb
@@ -0,0 +1,310 @@
+ATOM 1 CA GLY A 5 -37.165 33.474 74.683 1.00 30.83 C
+ATOM 2 CA ILE A 6 -38.244 30.054 76.156 1.00 28.05 C
+ATOM 3 CA ARG A 7 -39.660 27.233 74.085 1.00 22.20 C
+ATOM 4 CA ALA A 8 -40.265 23.479 74.590 1.00 25.99 C
+ATOM 5 CA ALA A 9 -37.995 20.879 72.921 1.00 22.00 C
+ATOM 6 CA THR A 10 -39.792 18.895 70.348 1.00 22.34 C
+ATOM 7 CA SER A 11 -39.648 14.996 70.603 1.00 27.66 C
+ATOM 8 CA GLN A 12 -36.860 14.960 67.873 1.00 24.82 C
+ATOM 9 CA GLU A 13 -34.418 17.235 69.658 1.00 21.47 C
+ATOM 10 CA ILE A 14 -34.838 15.062 72.857 1.00 21.30 C
+ATOM 11 CA ASN A 15 -33.959 11.969 70.786 1.00 20.77 C
+ATOM 12 CA GLU A 16 -31.061 13.619 69.057 1.00 21.37 C
+ATOM 13 CA LEU A 17 -29.989 14.883 72.467 1.00 15.40 C
+ATOM 14 CA THR A 18 -30.159 11.326 73.824 1.00 14.28 C
+ATOM 15 CA TYR A 19 -27.832 9.948 71.057 1.00 12.99 C
+ATOM 16 CA TYR A 20 -25.106 12.258 72.127 1.00 11.89 C
+ATOM 17 CA THR A 21 -25.743 11.408 75.771 1.00 10.93 C
+ATOM 18 CA THR A 22 -25.166 7.627 74.967 1.00 11.94 C
+ATOM 19 CA LEU A 23 -21.879 8.448 73.083 1.00 18.09 C
+ATOM 20 CA SER A 24 -20.813 10.553 76.156 1.00 17.35 C
+ATOM 21 CA ALA A 25 -21.840 7.851 78.592 1.00 16.26 C
+ATOM 22 CA ASN A 26 -20.152 5.159 76.645 1.00 15.10 C
+ATOM 23 CA SER A 27 -16.795 6.980 76.612 1.00 9.73 C
+ATOM 24 CA TYR A 28 -16.669 6.304 80.333 1.00 16.12 C
+ATOM 25 CA CYS A 29 -16.551 2.573 79.507 1.00 15.71 C
+ATOM 26 CA ARG A 30 -13.024 1.150 79.381 1.00 16.04 C
+ATOM 27 CA THR A 31 -14.058 -1.277 76.593 1.00 15.36 C
+ATOM 28 CA VAL A 32 -14.784 1.857 74.504 1.00 18.21 C
+ATOM 29 CA ILE A 33 -11.814 4.006 75.554 1.00 16.33 C
+ATOM 30 CA PRO A 34 -9.394 2.512 75.387 1.00 20.79 C
+ATOM 31 CA GLY A 35 -10.450 -1.000 74.353 1.00 14.69 C
+ATOM 32 CA ALA A 36 -12.143 0.524 71.341 1.00 18.63 C
+ATOM 33 CA THR A 37 -14.951 -2.126 71.040 1.00 16.67 C
+ATOM 34 CA TRP A 38 -18.650 -1.441 71.400 1.00 11.83 C
+ATOM 35 CA ASP A 39 -18.827 -3.969 74.281 1.00 17.64 C
+ATOM 36 CA CYS A 40 -20.910 -2.326 77.029 1.00 16.05 C
+ATOM 37 CA ILE A 41 -24.337 -1.555 78.542 1.00 24.86 C
+ATOM 38 CA HIS A 42 -25.647 1.039 75.990 1.00 23.54 C
+ATOM 39 CA CYS A 43 -23.063 0.290 73.316 1.00 19.11 C
+ATOM 40 CA ASP A 44 -25.559 -1.519 71.130 1.00 19.97 C
+ATOM 41 CA ALA A 45 -26.928 1.992 70.516 1.00 21.64 C
+ATOM 42 CA THR A 46 -23.699 3.058 68.774 1.00 20.30 C
+ATOM 43 CA GLU A 47 -22.392 -0.348 67.470 1.00 23.42 C
+ATOM 44 CA ASP A 48 -22.611 0.594 63.796 1.00 21.91 C
+ATOM 45 CA LEU A 49 -20.081 3.378 64.046 1.00 19.20 C
+ATOM 46 CA LYS A 50 -16.487 2.561 63.066 1.00 17.02 C
+ATOM 47 CA ILE A 51 -14.206 3.598 66.056 1.00 22.52 C
+ATOM 48 CA ILE A 52 -11.199 5.010 64.297 1.00 17.17 C
+ATOM 49 CA LYS A 53 -8.760 6.041 67.005 1.00 19.32 C
+ATOM 50 CA THR A 54 -9.085 6.415 70.763 1.00 18.12 C
+ATOM 51 CA TRP A 55 -6.583 8.531 72.889 1.00 15.14 C
+ATOM 52 CA SER A 56 -5.718 8.416 76.599 1.00 18.94 C
+ATOM 53 CA THR A 57 -3.051 11.194 76.810 1.00 15.74 C
+ATOM 54 CA LEU A 58 -0.448 10.932 79.475 1.00 21.56 C
+ATOM 55 CA ILE A 59 -0.377 13.948 81.738 1.00 19.08 C
+ATOM 56 CA TYR A 60 -4.003 15.027 81.552 1.00 18.83 C
+ATOM 57 CA ASP A 61 -5.491 11.584 80.995 1.00 15.86 C
+ATOM 58 CA THR A 62 -7.379 13.124 78.050 1.00 15.43 C
+ATOM 59 CA ASN A 63 -9.629 10.428 76.748 1.00 9.71 C
+ATOM 60 CA ALA A 64 -11.306 10.959 73.381 1.00 11.25 C
+ATOM 61 CA MET A 65 -12.175 8.937 70.241 1.00 16.34 C
+ATOM 62 CA VAL A 66 -13.043 9.697 66.599 1.00 13.18 C
+ATOM 63 CA ALA A 67 -15.514 7.204 65.051 1.00 13.54 C
+ATOM 64 CA ARG A 68 -17.254 7.466 61.689 1.00 16.84 C
+ATOM 65 CA GLY A 69 -20.781 6.255 60.902 1.00 16.61 C
+ATOM 66 CA ASP A 70 -21.630 5.985 57.188 1.00 20.31 C
+ATOM 67 CA SER A 71 -25.260 5.020 57.577 1.00 24.72 C
+ATOM 68 CA GLU A 72 -25.237 8.372 59.472 1.00 23.24 C
+ATOM 69 CA LYS A 73 -22.917 10.252 57.072 1.00 21.36 C
+ATOM 70 CA THR A 74 -21.164 11.650 60.248 1.00 13.67 C
+ATOM 71 CA ILE A 75 -17.707 11.908 61.941 1.00 16.15 C
+ATOM 72 CA TYR A 76 -17.953 11.798 65.698 1.00 14.43 C
+ATOM 73 CA ILE A 77 -15.418 13.332 68.027 1.00 10.19 C
+ATOM 74 CA VAL A 78 -16.169 12.193 71.657 1.00 12.38 C
+ATOM 75 CA PHE A 79 -14.580 13.232 74.935 1.00 12.37 C
+ATOM 76 CA ARG A 80 -14.797 11.514 78.291 1.00 10.42 C
+ATOM 77 CA GLY A 81 -15.318 13.545 81.429 1.00 10.86 C
+ATOM 78 CA SER A 82 -13.413 13.083 84.732 1.00 15.38 C
+ATOM 79 CA SER A 83 -12.730 9.431 85.853 1.00 19.00 C
+ATOM 80 CA SER A 84 -9.046 10.155 86.900 1.00 24.94 C
+ATOM 81 CA ILE A 85 -7.241 12.134 89.616 1.00 22.50 C
+ATOM 82 CA ARG A 86 -5.422 13.813 86.755 1.00 24.85 C
+ATOM 83 CA ASN A 87 -8.623 15.062 85.162 1.00 25.72 C
+ATOM 84 CA TRP A 88 -9.773 16.256 88.631 1.00 22.70 C
+ATOM 85 CA ILE A 89 -6.712 18.384 89.460 1.00 20.92 C
+ATOM 86 CA ALA A 90 -7.250 19.772 85.904 1.00 27.86 C
+ATOM 87 CA ASP A 91 -10.773 20.750 86.740 1.00 31.59 C
+ATOM 88 CA LEU A 92 -9.409 22.426 89.637 1.00 30.95 C
+ATOM 89 CA THR A 93 -6.821 24.579 87.672 1.00 29.49 C
+ATOM 90 CA PHE A 94 -9.242 27.287 86.581 1.00 26.66 C
+ATOM 91 CA VAL A 95 -6.976 30.281 86.728 1.00 25.72 C
+ATOM 92 CA PRO A 96 -8.090 31.683 83.357 1.00 23.77 C
+ATOM 93 CA VAL A 97 -5.308 31.815 81.053 1.00 19.80 C
+ATOM 94 CA SER A 98 -5.586 33.624 77.640 1.00 22.40 C
+ATOM 95 CA TYR A 99 -7.382 31.597 74.983 1.00 15.50 C
+ATOM 96 CA PRO A 100 -4.627 32.131 72.409 1.00 20.12 C
+ATOM 97 CA PRO A 101 -6.778 31.944 69.074 1.00 15.94 C
+ATOM 98 CA VAL A 102 -8.713 35.119 70.075 1.00 13.40 C
+ATOM 99 CA SER A 103 -7.282 38.210 71.458 1.00 17.92 C
+ATOM 100 CA GLY A 104 -9.309 39.312 74.473 1.00 22.87 C
+ATOM 101 CA THR A 105 -10.630 35.824 75.445 1.00 17.74 C
+ATOM 102 CA LYS A 106 -9.779 33.810 78.507 1.00 14.52 C
+ATOM 103 CA VAL A 107 -10.449 30.147 79.320 1.00 12.04 C
+ATOM 104 CA HIS A 108 -10.033 28.023 82.492 1.00 13.56 C
+ATOM 105 CA LYS A 109 -6.357 26.790 82.232 1.00 14.96 C
+ATOM 106 CA GLY A 110 -6.801 22.920 82.931 1.00 11.57 C
+ATOM 107 CA PHE A 111 -9.524 22.547 80.225 1.00 16.15 C
+ATOM 108 CA LEU A 112 -7.061 24.000 77.751 1.00 14.30 C
+ATOM 109 CA ASP A 113 -4.157 21.882 78.895 1.00 17.53 C
+ATOM 110 CA SER A 114 -6.320 18.850 78.604 1.00 17.48 C
+ATOM 111 CA TYR A 115 -7.421 19.395 74.938 1.00 18.27 C
+ATOM 112 CA GLY A 116 -3.849 20.453 74.044 1.00 11.87 C
+ATOM 113 CA GLU A 117 -2.425 17.025 75.072 1.00 19.01 C
+ATOM 114 CA VAL A 118 -4.768 15.305 72.541 1.00 17.00 C
+ATOM 115 CA GLN A 119 -5.285 18.244 70.134 1.00 13.70 C
+ATOM 116 CA ASN A 120 -2.814 17.683 67.422 1.00 22.64 C
+ATOM 117 CA GLU A 121 -3.048 13.896 66.850 1.00 19.42 C
+ATOM 118 CA LEU A 122 -6.835 14.106 67.118 1.00 18.80 C
+ATOM 119 CA VAL A 123 -7.470 16.982 64.747 1.00 19.23 C
+ATOM 120 CA ALA A 124 -5.284 14.992 62.346 1.00 25.39 C
+ATOM 121 CA THR A 125 -7.472 11.914 62.505 1.00 21.34 C
+ATOM 122 CA VAL A 126 -10.566 14.101 61.960 1.00 21.42 C
+ATOM 123 CA LEU A 127 -9.145 16.061 59.061 1.00 19.01 C
+ATOM 124 CA ASP A 128 -7.985 12.824 57.428 1.00 20.93 C
+ATOM 125 CA GLN A 129 -11.480 11.290 57.660 1.00 17.73 C
+ATOM 126 CA PHE A 130 -13.079 14.484 56.390 1.00 18.14 C
+ATOM 127 CA LYS A 131 -10.657 14.719 53.429 1.00 31.06 C
+ATOM 128 CA GLN A 132 -11.876 11.247 52.518 1.00 26.37 C
+ATOM 129 CA TYR A 133 -15.547 11.910 53.338 1.00 23.36 C
+ATOM 130 CA PRO A 134 -15.996 15.620 52.530 1.00 26.37 C
+ATOM 131 CA SER A 135 -19.755 15.316 52.677 1.00 28.18 C
+ATOM 132 CA TYR A 136 -20.033 14.082 56.270 1.00 21.38 C
+ATOM 133 CA LYS A 137 -20.871 16.452 59.005 1.00 17.59 C
+ATOM 134 CA VAL A 138 -18.858 16.439 62.329 1.00 16.26 C
+ATOM 135 CA ALA A 139 -20.691 16.082 65.598 1.00 14.77 C
+ATOM 136 CA VAL A 140 -18.514 16.780 68.773 1.00 17.55 C
+ATOM 137 CA THR A 141 -20.096 15.523 72.069 1.00 9.15 C
+ATOM 138 CA GLY A 142 -19.131 14.872 75.716 1.00 7.98 C
+ATOM 139 CA HIS A 143 -19.894 15.310 79.449 1.00 7.26 C
+ATOM 140 N SER A 144 -19.339 16.786 81.473 1.00 9.56 N
+ATOM 141 CA SER A 144 -18.611 17.319 82.670 1.00 11.28 C
+ATOM 142 C SER A 144 -17.364 17.903 81.996 1.00 13.66 C
+ATOM 143 O SER A 144 -17.560 18.750 81.117 1.00 10.69 O
+ATOM 144 CB SER A 144 -18.200 16.186 83.897 1.00 7.43 C
+ATOM 145 OG SER A 144 -17.334 16.327 85.125 1.00 10.40 O
+ATOM 146 CA LEU A 145 -14.953 17.859 81.644 1.00 13.41 C
+ATOM 147 CA GLY A 146 -15.609 16.000 78.366 1.00 8.26 C
+ATOM 148 CA GLY A 147 -18.200 18.761 77.507 1.00 7.91 C
+ATOM 149 CA ALA A 148 -15.507 21.423 78.114 1.00 12.16 C
+ATOM 150 CA THR A 149 -12.912 19.757 75.777 1.00 9.10 C
+ATOM 151 CA ALA A 150 -15.567 18.936 73.105 1.00 13.47 C
+ATOM 152 CA LEU A 151 -16.332 22.745 73.001 1.00 13.26 C
+ATOM 153 CA LEU A 152 -12.624 23.653 72.615 1.00 10.89 C
+ATOM 154 CA CYS A 153 -12.235 20.989 69.943 1.00 8.80 C
+ATOM 155 CA ALA A 154 -15.208 22.230 67.870 1.00 8.27 C
+ATOM 156 CA LEU A 155 -13.551 25.682 67.913 1.00 12.32 C
+ATOM 157 CA ASP A 156 -10.062 24.241 66.945 1.00 15.52 C
+ATOM 158 CA LEU A 157 -11.655 22.526 63.989 1.00 14.03 C
+ATOM 159 CA TYR A 158 -13.568 25.727 63.107 1.00 18.36 C
+ATOM 160 CA GLN A 159 -10.352 27.846 63.304 1.00 19.50 C
+ATOM 161 CA ARG A 160 -8.441 25.490 61.150 1.00 28.11 C
+ATOM 162 CA GLU A 161 -10.133 26.860 57.981 1.00 46.20 C
+ATOM 163 CA GLU A 162 -10.294 23.312 56.584 1.00 37.82 C
+ATOM 164 CA GLY A 163 -13.907 23.505 55.168 1.00 24.45 C
+ATOM 165 CA LEU A 164 -15.550 22.717 58.523 1.00 20.99 C
+ATOM 166 CA SER A 165 -17.840 25.487 59.819 1.00 24.41 C
+ATOM 167 CA SER A 166 -21.391 26.407 60.935 1.00 24.36 C
+ATOM 168 CA SER A 167 -23.037 24.155 58.248 1.00 23.84 C
+ATOM 169 CA ASN A 168 -21.275 20.869 59.001 1.00 15.37 C
+ATOM 170 CA LEU A 169 -20.016 21.115 62.632 1.00 12.16 C
+ATOM 171 CA PHE A 170 -22.371 20.498 65.618 1.00 16.73 C
+ATOM 172 CA LEU A 171 -21.770 20.534 69.442 1.00 11.92 C
+ATOM 173 CA TYR A 172 -23.594 18.667 72.137 1.00 10.41 C
+ATOM 174 CA THR A 173 -22.431 18.945 75.696 1.00 13.93 C
+ATOM 175 CA GLN A 174 -24.129 17.538 78.926 1.00 13.92 C
+ATOM 176 CA GLY A 175 -23.381 18.704 82.575 1.00 5.84 C
+ATOM 177 CA GLN A 176 -20.674 21.018 81.141 1.00 9.98 C
+ATOM 178 CA PRO A 177 -18.764 23.546 83.256 1.00 11.68 C
+ATOM 179 CA ARG A 178 -18.323 27.171 82.047 1.00 15.97 C
+ATOM 180 CA VAL A 179 -15.135 27.194 79.948 1.00 16.78 C
+ATOM 181 CA GLY A 180 -14.058 30.848 79.608 1.00 14.07 C
+ATOM 182 CA ASN A 181 -14.580 34.492 80.228 1.00 12.77 C
+ATOM 183 CA PRO A 182 -17.486 36.622 78.705 1.00 15.64 C
+ATOM 184 CA ALA A 183 -15.386 37.651 75.711 1.00 17.08 C
+ATOM 185 CA PHE A 184 -14.709 33.947 74.946 1.00 17.19 C
+ATOM 186 CA ALA A 185 -18.382 33.150 75.516 1.00 15.50 C
+ATOM 187 CA ASN A 186 -19.068 35.859 72.936 1.00 11.79 C
+ATOM 188 CA TYR A 187 -16.521 34.552 70.425 1.00 7.23 C
+ATOM 189 CA VAL A 188 -18.182 31.037 70.679 1.00 6.19 C
+ATOM 190 CA VAL A 189 -21.455 32.781 69.712 1.00 14.49 C
+ATOM 191 CA SER A 190 -19.803 34.481 66.579 1.00 16.51 C
+ATOM 192 CA THR A 191 -18.670 31.064 65.210 1.00 13.10 C
+ATOM 193 CA GLY A 192 -22.353 30.087 64.490 1.00 10.50 C
+ATOM 194 CA ILE A 193 -21.476 26.457 65.136 1.00 12.09 C
+ATOM 195 CA PRO A 194 -24.614 24.619 66.306 1.00 15.68 C
+ATOM 196 CA TYR A 195 -24.325 24.213 70.111 1.00 15.91 C
+ATOM 197 CA ARG A 196 -26.834 22.324 72.229 1.00 10.99 C
+ATOM 198 CA ARG A 197 -25.993 22.729 75.878 1.00 14.06 C
+ATOM 199 CA THR A 198 -28.038 20.099 77.756 1.00 11.44 C
+ATOM 200 CA VAL A 199 -28.441 20.356 81.619 1.00 10.88 C
+ATOM 201 CA ASN A 200 -30.249 17.705 83.832 1.00 13.06 C
+ATOM 202 CA GLU A 201 -32.773 19.023 86.542 1.00 13.30 C
+ATOM 203 CA ARG A 202 -30.711 20.326 89.558 1.00 15.03 C
+ATOM 204 N ASP A 203 -28.656 19.423 88.452 1.00 10.84 N
+ATOM 205 CA ASP A 203 -27.223 19.166 88.261 1.00 7.86 C
+ATOM 206 C ASP A 203 -26.342 20.397 88.450 1.00 8.94 C
+ATOM 207 O ASP A 203 -26.491 21.479 87.851 1.00 11.20 O
+ATOM 208 CB ASP A 203 -27.055 18.566 86.850 1.00 7.77 C
+ATOM 209 CG ASP A 203 -25.681 18.311 86.248 1.00 7.68 C
+ATOM 210 OD1 ASP A 203 -24.647 18.852 86.633 1.00 10.19 O
+ATOM 211 OD2 ASP A 203 -25.609 17.495 85.330 1.00 14.09 O
+ATOM 212 CA ILE A 204 -24.397 21.038 89.798 1.00 9.04 C
+ATOM 213 CA VAL A 205 -21.555 21.184 87.252 1.00 12.14 C
+ATOM 214 CA PRO A 206 -23.014 23.830 84.871 1.00 9.40 C
+ATOM 215 CA HIS A 207 -23.028 26.130 87.829 1.00 12.49 C
+ATOM 216 CA LEU A 208 -19.291 25.639 88.270 1.00 14.14 C
+ATOM 217 CA PRO A 209 -17.051 27.577 87.881 1.00 22.55 C
+ATOM 218 CA PRO A 210 -19.113 30.461 89.533 1.00 30.88 C
+ATOM 219 CA ALA A 211 -19.863 33.224 87.179 1.00 38.31 C
+ATOM 220 CA ALA A 212 -18.572 35.686 89.702 1.00 36.35 C
+ATOM 221 CA PHE A 213 -14.988 34.424 89.267 1.00 28.57 C
+ATOM 222 CA GLY A 214 -15.351 35.449 85.582 1.00 25.81 C
+ATOM 223 CA PHE A 215 -17.053 32.439 84.004 1.00 12.62 C
+ATOM 224 CA LEU A 216 -19.913 32.566 81.455 1.00 17.81 C
+ATOM 225 CA HIS A 217 -21.821 30.195 79.142 1.00 11.10 C
+ATOM 226 CA ALA A 218 -22.520 30.197 75.464 1.00 9.70 C
+ATOM 227 CA GLY A 219 -24.872 27.586 73.835 1.00 12.98 C
+ATOM 228 CA SER A 220 -28.642 27.155 73.690 1.00 16.16 C
+ATOM 229 CA GLU A 221 -29.777 25.595 76.934 1.00 14.09 C
+ATOM 230 CA TYR A 222 -31.758 22.464 76.911 1.00 13.32 C
+ATOM 231 CA TRP A 223 -32.729 22.148 80.471 1.00 8.64 C
+ATOM 232 CA ILE A 224 -34.413 18.858 81.221 1.00 15.98 C
+ATOM 233 CA THR A 225 -36.987 19.825 83.785 1.00 14.37 C
+ATOM 234 CA ASP A 226 -38.508 16.307 84.450 1.00 26.01 C
+ATOM 235 CA ASN A 227 -37.586 12.740 83.669 1.00 32.96 C
+ATOM 236 CA SER A 228 -41.076 11.186 83.195 1.00 44.20 C
+ATOM 237 CA PRO A 229 -42.087 11.778 80.645 1.00 31.34 C
+ATOM 238 CA GLU A 230 -38.850 13.331 79.613 1.00 28.54 C
+ATOM 239 CA THR A 231 -39.523 17.121 79.620 1.00 18.60 C
+ATOM 240 CA VAL A 232 -36.849 19.704 78.217 1.00 17.26 C
+ATOM 241 CA GLN A 233 -37.199 23.507 78.349 1.00 17.39 C
+ATOM 242 CA VAL A 234 -35.068 25.345 75.688 1.00 17.72 C
+ATOM 243 CA CYS A 235 -34.221 28.904 76.701 1.00 16.83 C
+ATOM 244 CA THR A 236 -33.179 30.096 73.349 1.00 15.65 C
+ATOM 245 CA SER A 237 -30.551 32.829 74.044 1.00 18.76 C
+ATOM 246 CA ASP A 238 -27.028 31.928 72.852 1.00 21.57 C
+ATOM 247 CA LEU A 239 -25.404 33.386 75.959 1.00 18.97 C
+ATOM 248 CA GLU A 240 -26.190 32.271 79.536 1.00 22.87 C
+ATOM 249 CA THR A 241 -29.643 32.871 81.191 1.00 23.75 C
+ATOM 250 CA SER A 242 -31.660 33.051 84.414 1.00 26.35 C
+ATOM 251 CA ASP A 243 -34.574 31.139 82.927 1.00 19.64 C
+ATOM 252 CA CYS A 244 -33.289 27.728 82.647 1.00 18.49 C
+ATOM 253 CA SER A 245 -31.063 25.883 85.205 1.00 13.72 C
+ATOM 254 CA ASN A 246 -29.851 29.008 86.816 1.00 13.32 C
+ATOM 255 CA SER A 247 -33.379 29.450 88.315 1.00 18.72 C
+ATOM 256 CA ILE A 248 -33.153 26.404 90.800 1.00 18.24 C
+ATOM 257 CA VAL A 249 -29.830 27.457 92.245 1.00 14.69 C
+ATOM 258 CA PRO A 250 -28.813 27.040 95.003 1.00 16.54 C
+ATOM 259 CA PHE A 251 -30.472 23.671 95.414 1.00 9.57 C
+ATOM 260 CA THR A 252 -28.259 21.906 93.039 1.00 18.23 C
+ATOM 261 CA SER A 253 -27.532 18.181 93.106 1.00 14.74 C
+ATOM 262 CA VAL A 254 -24.675 15.943 92.187 1.00 15.70 C
+ATOM 263 CA LEU A 255 -26.935 12.958 91.505 1.00 6.85 C
+ATOM 264 CA ASP A 256 -28.740 14.878 88.742 1.00 10.51 C
+ATOM 265 N HIS A 257 -26.431 15.014 87.971 1.00 11.49 N
+ATOM 266 CA HIS A 257 -25.333 15.056 87.044 1.00 10.96 C
+ATOM 267 C HIS A 257 -24.918 13.762 86.356 1.00 12.37 C
+ATOM 268 O HIS A 257 -24.420 13.647 85.196 1.00 13.62 O
+ATOM 269 CB HIS A 257 -24.162 15.671 87.795 1.00 11.73 C
+ATOM 270 CG HIS A 257 -23.028 15.814 86.791 1.00 21.65 C
+ATOM 271 ND1 HIS A 257 -23.033 16.548 85.692 1.00 13.23 N
+ATOM 272 CD2 HIS A 257 -21.831 15.134 86.808 1.00 15.49 C
+ATOM 273 CE1 HIS A 257 -21.914 16.354 85.039 1.00 15.72 C
+ATOM 274 NE2 HIS A 257 -21.194 15.491 85.721 1.00 17.92 N
+ATOM 275 CA LEU A 258 -24.538 11.529 86.782 1.00 12.41 C
+ATOM 276 CA SER A 259 -27.737 10.714 84.840 1.00 20.72 C
+ATOM 277 CA TYR A 260 -28.933 12.192 81.618 1.00 13.94 C
+ATOM 278 CA PHE A 261 -32.117 10.872 79.983 1.00 12.10 C
+ATOM 279 CA GLY A 262 -31.943 7.765 82.123 1.00 21.63 C
+ATOM 280 CA ILE A 263 -28.473 6.890 80.815 1.00 19.85 C
+ATOM 281 CA ASN A 264 -25.954 6.932 83.701 1.00 17.49 C
+ATOM 282 CA THR A 265 -23.467 9.557 82.392 1.00 13.27 C
+ATOM 283 CA GLY A 266 -20.411 9.081 84.561 1.00 17.28 C
+ATOM 284 CA LEU A 267 -19.905 5.486 85.455 1.00 28.43 C
+ATOM 285 CA CYS A 268 -20.707 2.933 82.650 1.00 38.86 C
+ATOM 286 CA THR A 269 -23.670 1.651 84.573 1.00 57.89 C
+TER 287 THR A 269
+HETATM 288 C1 HEE _ 1 -16.853 17.134 86.541 1.00 20.00 C
+HETATM 289 C2 HEE _ 1 -16.290 18.281 85.944 1.00 20.00 C
+HETATM 290 C3 HEE _ 1 -16.439 19.337 86.997 1.00 20.00 C
+HETATM 291 C4 HEE _ 1 -15.887 20.580 86.410 1.00 20.00 C
+HETATM 292 C5 HEE _ 1 -16.009 21.644 87.420 1.00 20.00 C
+HETATM 293 C6 HEE _ 1 -14.912 22.536 86.983 1.00 20.00 C
+HETATM 294 P HEE _ 1 -17.164 15.999 85.537 1.00 20.00 P
+HETATM 295 O2P HEE _ 1 -17.720 14.649 86.277 1.00 20.00 O
+HETATM 296 O3P HEE _ 1 -16.012 15.707 84.688 1.00 20.00 O
+HETATM 297 C1' HEE _ 1 -17.751 13.356 85.673 1.00 20.00 C
+HETATM 298 C2' HEE _ 1 -18.176 12.357 86.728 1.00 20.00 C
+HETATM 299 C1 HEE _ 2 -31.447 17.134 96.609 1.00 20.00 C
+HETATM 300 C2 HEE _ 2 -32.010 18.281 97.206 1.00 20.00 C
+HETATM 301 C3 HEE _ 2 -31.861 19.337 96.153 1.00 20.00 C
+HETATM 302 C4 HEE _ 2 -32.413 20.580 96.740 1.00 20.00 C
+HETATM 303 C5 HEE _ 2 -32.291 21.644 95.730 1.00 20.00 C
+HETATM 304 C6 HEE _ 2 -33.388 22.536 96.167 1.00 20.00 C
+HETATM 305 P HEE _ 2 -31.136 15.999 97.613 1.00 20.00 P
+HETATM 306 O2P HEE _ 2 -30.580 14.649 96.873 1.00 20.00 O
+HETATM 307 O3P HEE _ 2 -32.288 15.707 98.462 1.00 20.00 O
+HETATM 308 C1' HEE _ 2 -30.549 13.356 97.477 1.00 20.00 C
+HETATM 309 C2' HEE _ 2 -30.124 12.357 96.422 1.00 20.00 C
+END
diff --git a/modules/mol/alg/tests/testfiles/5tglA_modified.pdb b/modules/mol/alg/tests/testfiles/5tglA_modified.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..4d874977bf1f1d627836f12acc0bb80410c1f884
--- /dev/null
+++ b/modules/mol/alg/tests/testfiles/5tglA_modified.pdb
@@ -0,0 +1,277 @@
+ATOM 1 CA GLY A 1 -36.165 34.474 75.683 1.00 30.83 C
+ATOM 2 CA ILE A 2 -37.243 31.055 77.157 1.00 28.05 C
+ATOM 3 CA ARG A 3 -38.658 28.235 75.087 1.00 22.20 C
+ATOM 4 CA ALA A 4 -39.262 24.482 75.593 1.00 25.99 C
+ATOM 5 CA ALA A 5 -36.991 21.883 73.925 1.00 22.00 C
+ATOM 6 CA THR A 6 -38.787 19.900 71.353 1.00 22.34 C
+ATOM 7 CA SER A 7 -38.642 16.002 71.609 1.00 27.66 C
+ATOM 8 CA GLN A 8 -35.853 15.967 68.880 1.00 24.82 C
+ATOM 9 CA GLU A 9 -33.410 18.243 70.666 1.00 21.47 C
+ATOM 10 CA ILE A 10 -33.829 16.071 73.866 1.00 21.30 C
+ATOM 11 CA ASN A 11 -32.949 12.979 71.796 1.00 20.77 C
+ATOM 12 CA GLU A 12 -30.050 14.630 70.068 1.00 21.37 C
+ATOM 13 CA LEU A 13 -28.977 15.895 73.479 1.00 15.40 C
+ATOM 14 CA THR A 14 -29.146 12.339 74.837 1.00 14.28 C
+ATOM 15 CA TYR A 15 -26.818 10.962 72.071 1.00 12.99 C
+ATOM 16 CA TYR A 16 -24.091 13.273 73.142 1.00 11.89 C
+ATOM 17 CA THR A 17 -24.727 12.424 76.787 1.00 10.93 C
+ATOM 18 CA THR A 18 -24.149 8.644 75.984 1.00 11.94 C
+ATOM 19 CA LEU A 19 -20.861 9.466 74.101 1.00 18.09 C
+ATOM 20 CA SER A 20 -19.794 11.572 77.175 1.00 17.35 C
+ATOM 21 CA ALA A 21 -20.820 8.871 79.612 1.00 16.26 C
+ATOM 22 CA ASN A 22 -19.131 6.180 77.666 1.00 15.10 C
+ATOM 23 CA SER A 23 -15.773 8.002 77.634 1.00 9.73 C
+ATOM 24 CA TYR A 24 -15.646 7.327 81.356 1.00 16.12 C
+ATOM 25 CA CYS A 25 -15.527 3.597 80.531 1.00 15.71 C
+ATOM 26 CA ARG A 26 -11.999 2.175 80.406 1.00 16.04 C
+ATOM 27 CA THR A 27 -13.032 -0.251 77.619 1.00 15.36 C
+ATOM 28 CA VAL A 28 -13.757 2.884 75.531 1.00 18.21 C
+ATOM 29 CA ILE A 29 -10.786 5.034 76.582 1.00 16.33 C
+ATOM 30 CA PRO A 30 -8.365 3.541 76.416 1.00 20.79 C
+ATOM 31 CA GLY A 31 -9.420 0.030 75.383 1.00 14.69 C
+ATOM 32 CA ALA A 32 -11.112 1.555 72.372 1.00 18.63 C
+ATOM 33 CA THR A 33 -13.919 -1.094 72.072 1.00 16.67 C
+ATOM 34 CA TRP A 34 -17.617 -0.408 72.433 1.00 11.83 C
+ATOM 35 CA ASP A 35 -17.793 -2.935 75.315 1.00 17.64 C
+ATOM 36 CA CYS A 36 -19.875 -1.291 78.064 1.00 16.05 C
+ATOM 37 CA ILE A 37 -23.301 -0.519 79.578 1.00 24.86 C
+ATOM 38 CA HIS A 38 -24.610 2.076 77.027 1.00 23.54 C
+ATOM 39 CA CYS A 39 -22.025 1.328 74.354 1.00 19.11 C
+ATOM 40 CA ASP A 40 -24.520 -0.480 72.169 1.00 19.97 C
+ATOM 41 CA ALA A 41 -25.888 3.032 71.556 1.00 21.64 C
+ATOM 42 CA THR A 42 -22.658 4.099 69.815 1.00 20.30 C
+ATOM 43 CA GLU A 43 -21.350 0.694 68.512 1.00 23.42 C
+ATOM 46 CA GLY A 46 -14.273 14.590 82.474 1.00 10.86 C
+ATOM 47 CA SER A 47 -12.367 14.129 85.778 1.00 15.38 C
+ATOM 48 CA SER A 48 -11.683 10.478 86.900 1.00 19.00 C
+ATOM 49 CA SER A 49 -7.998 11.203 87.948 1.00 24.94 C
+ATOM 50 CA ILE A 50 -6.192 13.183 90.665 1.00 22.50 C
+ATOM 51 CA ARG A 51 -4.372 14.863 87.805 1.00 24.85 C
+ATOM 52 CA ASN A 52 -7.572 16.113 86.213 1.00 25.72 C
+ATOM 53 CA TRP A 53 -8.721 17.308 89.683 1.00 22.70 C
+ATOM 54 CA ILE A 54 -5.659 19.437 90.513 1.00 20.92 C
+ATOM 55 CA ALA A 55 -6.196 20.826 86.958 1.00 27.86 C
+ATOM 56 CA ASP A 56 -9.718 21.805 87.795 1.00 31.59 C
+ATOM 57 CA LEU A 57 -8.353 23.482 90.693 1.00 30.95 C
+ATOM 58 CA THR A 58 -5.764 25.636 88.729 1.00 29.49 C
+ATOM 59 CA PHE A 59 -8.184 28.345 87.639 1.00 26.66 C
+ATOM 60 CA VAL A 60 -5.917 31.340 87.787 1.00 25.72 C
+ATOM 61 CA PRO A 61 -7.030 32.743 84.417 1.00 23.77 C
+ATOM 62 CA VAL A 62 -4.247 32.876 82.114 1.00 19.80 C
+ATOM 63 CA SER A 63 -4.524 34.686 78.702 1.00 22.40 C
+ATOM 64 CA TYR A 64 -6.319 32.660 76.046 1.00 15.50 C
+ATOM 65 CA PRO A 65 -3.563 33.195 73.473 1.00 20.12 C
+ATOM 66 CA PRO A 66 -5.713 33.009 70.139 1.00 15.94 C
+ATOM 67 CA VAL A 67 -7.647 36.185 71.141 1.00 13.40 C
+ATOM 68 CA SER A 68 -6.215 39.277 72.525 1.00 17.92 C
+ATOM 69 CA GLY A 69 -8.241 40.380 75.541 1.00 22.87 C
+ATOM 70 CA THR A 70 -9.561 36.893 76.514 1.00 17.74 C
+ATOM 71 CA LYS A 71 -8.709 34.880 79.577 1.00 14.52 C
+ATOM 72 CA VAL A 72 -9.378 31.218 80.391 1.00 12.04 C
+ATOM 73 CA HIS A 73 -8.961 29.095 83.564 1.00 13.56 C
+ATOM 74 CA LYS A 74 -5.284 27.863 83.305 1.00 14.96 C
+ATOM 75 CA GLY A 75 -5.727 23.994 84.005 1.00 11.57 C
+ATOM 76 CA PHE A 76 -8.449 23.622 81.300 1.00 16.15 C
+ATOM 77 CA LEU A 77 -5.985 25.076 78.827 1.00 14.30 C
+ATOM 78 CA ASP A 78 -3.080 22.959 79.972 1.00 17.53 C
+ATOM 79 CA SER A 79 -5.242 19.928 79.682 1.00 17.48 C
+ATOM 80 CA TYR A 80 -6.342 20.474 76.017 1.00 18.27 C
+ATOM 81 CA GLY A 81 -2.769 21.533 75.124 1.00 11.87 C
+ATOM 82 CA GLU A 82 -1.344 18.106 76.153 1.00 19.01 C
+ATOM 83 CA VAL A 83 -3.686 16.387 73.623 1.00 17.00 C
+ATOM 84 CA GLN A 84 -4.202 19.327 71.217 1.00 13.70 C
+ATOM 85 CA ASN A 85 -1.730 18.767 68.506 1.00 22.64 C
+ATOM 86 CA GLU A 86 -1.963 14.981 67.935 1.00 19.42 C
+ATOM 87 CA LEU A 87 -5.749 15.192 68.204 1.00 18.80 C
+ATOM 88 CA VAL A 88 -6.383 18.069 65.834 1.00 19.23 C
+ATOM 89 CA ALA A 89 -4.196 16.080 63.434 1.00 25.39 C
+ATOM 90 CA THR A 90 -6.383 13.003 63.594 1.00 21.34 C
+ATOM 91 CA VAL A 91 -9.476 15.191 63.050 1.00 21.42 C
+ATOM 92 CA LEU A 92 -8.054 17.152 60.152 1.00 19.01 C
+ATOM 93 CA ASP A 93 -6.893 13.916 58.520 1.00 20.93 C
+ATOM 94 CA GLN A 94 -10.387 12.383 58.753 1.00 17.73 C
+ATOM 95 CA PHE A 95 -11.985 15.578 57.484 1.00 18.14 C
+ATOM 96 CA LYS A 96 -9.562 15.814 54.524 1.00 31.06 C
+ATOM 97 CA GLN A 97 -10.780 12.343 53.614 1.00 26.37 C
+ATOM 98 CA TYR A 98 -14.450 13.007 54.435 1.00 23.36 C
+ATOM 99 CA PRO A 99 -14.898 16.718 53.628 1.00 26.37 C
+ATOM 100 CA SER A 100 -18.656 16.415 53.776 1.00 28.18 C
+ATOM 101 CA TYR A 101 -18.933 15.182 57.370 1.00 21.38 C
+ATOM 102 CA LYS A 102 -19.770 17.553 60.106 1.00 17.59 C
+ATOM 103 CA VAL A 103 -17.756 17.541 63.431 1.00 16.26 C
+ATOM 104 CA ALA A 104 -19.588 17.185 66.701 1.00 14.77 C
+ATOM 105 CA VAL A 105 -17.410 17.884 69.877 1.00 17.55 C
+ATOM 106 CA THR A 106 -18.991 16.628 73.174 1.00 9.15 C
+ATOM 107 CA GLY A 107 -18.025 15.978 76.822 1.00 7.98 C
+ATOM 108 CA HIS A 108 -18.787 16.417 80.556 1.00 7.26 C
+ATOM 109 N SER A 109 -18.231 17.894 82.581 1.00 9.56 N
+ATOM 110 CA SER A 109 -17.502 18.428 83.779 1.00 11.28 C
+ATOM 111 C SER A 109 -16.254 19.013 83.106 1.00 13.66 C
+ATOM 112 O SER A 109 -16.449 19.861 82.228 1.00 10.69 O
+ATOM 113 CB SER A 109 -17.088 17.298 85.009 1.00 7.43 C
+ATOM 114 OG SER A 109 -16.221 17.440 86.238 1.00 10.40 O
+ATOM 115 CA LEU A 110 -13.839 18.973 82.758 1.00 13.41 C
+ATOM 116 CA GLY A 111 -14.494 17.115 79.481 1.00 8.26 C
+ATOM 117 CA GLY A 112 -17.084 19.877 78.623 1.00 7.91 C
+ATOM 118 CA ALA A 113 -14.390 22.540 79.231 1.00 12.16 C
+ATOM 119 CA THR A 114 -11.794 20.875 76.895 1.00 9.10 C
+ATOM 120 CA ALA A 115 -14.448 20.055 74.224 1.00 13.47 C
+ATOM 121 CA LEU A 116 -15.212 23.865 74.121 1.00 13.26 C
+ATOM 122 CA LEU A 117 -11.503 24.774 73.736 1.00 10.89 C
+ATOM 123 CA CYS A 118 -11.113 22.111 71.065 1.00 8.80 C
+ATOM 124 CA ALA A 119 -14.085 23.353 68.993 1.00 8.27 C
+ATOM 125 CA LEU A 120 -12.427 26.806 69.037 1.00 12.32 C
+ATOM 126 CA ASP A 121 -8.937 25.366 68.070 1.00 15.52 C
+ATOM 127 CA LEU A 122 -10.529 23.652 65.115 1.00 14.03 C
+ATOM 128 CA TYR A 123 -12.441 26.854 64.234 1.00 18.36 C
+ATOM 129 CA GLN A 124 -9.224 28.974 64.432 1.00 19.50 C
+ATOM 130 CA ARG A 125 -7.312 26.619 62.279 1.00 28.11 C
+ATOM 131 CA GLU A 126 -9.003 27.990 59.111 1.00 46.20 C
+ATOM 132 CA GLU A 127 -9.163 24.443 57.715 1.00 37.82 C
+ATOM 133 CA GLY A 128 -12.775 24.637 56.300 1.00 24.45 C
+ATOM 134 CA LEU A 129 -14.417 23.850 59.656 1.00 20.99 C
+ATOM 135 CA SER A 130 -16.706 26.621 60.953 1.00 24.41 C
+ATOM 136 CA SER A 131 -20.256 27.542 62.070 1.00 24.36 C
+ATOM 137 CA SER A 132 -21.901 25.291 59.384 1.00 23.84 C
+ATOM 138 CA ASN A 133 -20.138 22.006 60.138 1.00 15.37 C
+ATOM 139 CA LEU A 134 -18.878 22.253 63.770 1.00 12.16 C
+ATOM 140 CA PHE A 135 -21.232 21.637 66.757 1.00 16.73 C
+ATOM 141 CA LEU A 136 -20.630 21.674 70.582 1.00 11.92 C
+ATOM 142 CA TYR A 137 -22.453 19.808 73.278 1.00 10.41 C
+ATOM 143 CA THR A 138 -21.289 20.087 76.838 1.00 13.93 C
+ATOM 144 CA GLN A 139 -22.986 18.681 80.069 1.00 13.92 C
+ATOM 145 CA GLY A 140 -22.237 19.848 83.719 1.00 5.84 C
+ATOM 146 CA GLN A 141 -19.529 22.163 82.286 1.00 9.98 C
+ATOM 147 CA PRO A 142 -17.618 24.692 84.402 1.00 11.68 C
+ATOM 148 CA ARG A 143 -17.176 28.318 83.194 1.00 15.97 C
+ATOM 149 CA VAL A 144 -13.987 28.342 81.096 1.00 16.78 C
+ATOM 150 CA GLY A 145 -12.909 31.997 80.757 1.00 14.07 C
+ATOM 151 CA ASN A 146 -13.430 35.642 81.378 1.00 12.77 C
+ATOM 152 CA PRO A 147 -16.335 37.773 79.856 1.00 15.64 C
+ATOM 153 CA ALA A 148 -14.234 38.803 76.863 1.00 17.08 C
+ATOM 154 CA PHE A 149 -13.556 35.100 76.099 1.00 17.19 C
+ATOM 155 CA ALA A 150 -17.228 34.304 76.670 1.00 15.50 C
+ATOM 156 CA ASN A 151 -17.913 37.014 74.091 1.00 11.79 C
+ATOM 157 CA TYR A 152 -15.365 35.708 71.581 1.00 7.23 C
+ATOM 158 CA VAL A 153 -17.025 32.194 71.836 1.00 6.19 C
+ATOM 159 CA VAL A 154 -20.297 33.939 70.870 1.00 14.49 C
+ATOM 160 CA SER A 155 -18.644 35.640 67.738 1.00 16.51 C
+ATOM 161 CA THR A 156 -17.510 32.224 66.370 1.00 13.10 C
+ATOM 162 CA GLY A 157 -21.192 31.248 65.651 1.00 10.50 C
+ATOM 163 CA ILE A 158 -20.314 27.619 66.298 1.00 12.09 C
+ATOM 164 CA PRO A 159 -23.451 25.782 67.469 1.00 15.68 C
+ATOM 165 CA TYR A 160 -23.161 25.377 71.275 1.00 15.91 C
+ATOM 166 CA ARG A 161 -25.669 23.489 73.394 1.00 10.99 C
+ATOM 167 CA ARG A 162 -24.827 23.895 77.044 1.00 14.06 C
+ATOM 168 CA THR A 163 -26.871 21.266 78.923 1.00 11.44 C
+ATOM 169 CA VAL A 164 -27.273 21.524 82.787 1.00 10.88 C
+ATOM 170 CA ASN A 165 -29.080 18.874 85.001 1.00 13.06 C
+ATOM 171 CA GLU A 166 -31.603 20.193 87.712 1.00 13.30 C
+ATOM 172 CA ARG A 167 -29.540 21.497 90.729 1.00 15.03 C
+ATOM 173 N ASP A 168 -27.484 20.595 89.624 1.00 10.84 N
+ATOM 174 CA ASP A 168 -26.050 20.339 89.434 1.00 7.86 C
+ATOM 175 C ASP A 168 -25.168 21.571 89.624 1.00 8.94 C
+ATOM 176 O ASP A 168 -25.316 22.654 89.026 1.00 11.20 O
+ATOM 177 CB ASP A 168 -25.879 19.742 88.026 1.00 7.77 C
+ATOM 178 CG ASP A 168 -24.504 19.488 87.425 1.00 7.68 C
+ATOM 179 OD1 ASP A 168 -23.469 20.030 87.811 1.00 10.19 O
+ATOM 180 OD2 ASP A 168 -24.430 18.674 86.509 1.00 14.09 O
+ATOM 181 CA ILE A 169 -23.217 22.218 90.978 1.00 9.04 C
+ATOM 182 CA VAL A 170 -20.374 22.365 88.433 1.00 12.14 C
+ATOM 183 CA PRO A 171 -21.832 25.012 86.053 1.00 9.40 C
+ATOM 184 CA HIS A 172 -21.845 27.313 89.012 1.00 12.49 C
+ATOM 185 CA LEU A 173 -18.107 26.823 89.454 1.00 14.14 C
+ATOM 186 CA PRO A 174 -15.866 28.762 89.066 1.00 22.55 C
+ATOM 187 CA PRO A 175 -17.927 31.647 90.719 1.00 30.88 C
+ATOM 188 CA ALA A 176 -18.676 34.411 88.366 1.00 38.31 C
+ATOM 189 CA ALA A 177 -17.384 36.874 90.890 1.00 36.35 C
+ATOM 190 CA PHE A 178 -13.799 35.613 90.456 1.00 28.57 C
+ATOM 191 CA GLY A 179 -14.161 36.639 86.772 1.00 25.81 C
+ATOM 192 CA PHE A 180 -15.862 33.630 85.195 1.00 12.62 C
+ATOM 193 CA LEU A 181 -18.721 33.758 82.647 1.00 17.81 C
+ATOM 194 CA HIS A 182 -20.628 31.388 80.335 1.00 11.10 C
+ATOM 195 CA ALA A 183 -21.326 31.391 76.658 1.00 9.70 C
+ATOM 196 CA GLY A 184 -23.677 28.781 75.030 1.00 12.98 C
+ATOM 197 CA SER A 185 -27.446 28.351 74.886 1.00 16.16 C
+ATOM 198 CA GLU A 186 -28.580 26.792 78.131 1.00 14.09 C
+ATOM 199 CA TYR A 187 -30.560 23.662 78.109 1.00 13.32 C
+ATOM 200 CA TRP A 188 -31.530 23.347 81.670 1.00 8.64 C
+ATOM 201 CA ILE A 189 -33.213 20.058 82.421 1.00 15.98 C
+ATOM 202 CA THR A 190 -35.786 21.026 84.986 1.00 14.37 C
+ATOM 203 CA ASP A 191 -37.306 17.509 85.652 1.00 26.01 C
+ATOM 204 CA ASN A 192 -36.383 13.943 84.872 1.00 32.96 C
+ATOM 205 CA SER A 193 -39.872 12.390 84.399 1.00 44.20 C
+ATOM 206 CA PRO A 194 -40.882 12.983 81.850 1.00 31.34 C
+ATOM 207 CA GLU A 195 -37.644 14.537 80.819 1.00 28.54 C
+ATOM 208 CA THR A 196 -38.316 18.328 80.827 1.00 18.60 C
+ATOM 209 CA VAL A 197 -35.641 20.912 79.425 1.00 17.26 C
+ATOM 210 CA GLN A 198 -35.990 24.716 79.558 1.00 17.39 C
+ATOM 211 CA VAL A 199 -33.858 26.555 76.898 1.00 17.72 C
+ATOM 212 CA CYS A 200 -33.010 30.115 77.912 1.00 16.83 C
+ATOM 213 CA THR A 201 -31.967 31.308 74.561 1.00 15.65 C
+ATOM 214 CA SER A 202 -29.338 34.042 75.257 1.00 18.76 C
+ATOM 215 CA ASP A 203 -25.814 33.142 74.066 1.00 21.57 C
+ATOM 216 CA LEU A 204 -24.189 34.601 77.174 1.00 18.97 C
+ATOM 217 CA GLU A 205 -24.974 33.487 80.752 1.00 22.87 C
+ATOM 218 CA THR A 206 -28.426 34.088 82.408 1.00 23.75 C
+ATOM 219 CA SER A 207 -30.442 34.269 85.632 1.00 26.35 C
+ATOM 220 CA ASP A 208 -33.355 32.358 84.146 1.00 19.64 C
+ATOM 221 CA CYS A 209 -32.069 28.948 83.867 1.00 18.49 C
+ATOM 222 CA SER A 210 -29.842 27.104 86.426 1.00 13.72 C
+ATOM 223 CA ASN A 211 -28.629 30.230 88.038 1.00 13.32 C
+ATOM 224 CA SER A 212 -32.156 30.673 89.538 1.00 18.72 C
+ATOM 225 CA ILE A 213 -31.929 27.628 92.024 1.00 18.24 C
+ATOM 226 CA VAL A 214 -28.605 28.682 93.470 1.00 14.69 C
+ATOM 227 CA PRO A 215 -27.587 28.266 96.229 1.00 16.54 C
+ATOM 228 CA PHE A 216 -29.245 24.898 96.641 1.00 9.57 C
+ATOM 229 CA THR A 217 -27.031 23.134 94.267 1.00 18.23 C
+ATOM 230 CA SER A 218 -26.303 19.410 94.335 1.00 14.74 C
+ATOM 231 CA VAL A 219 -23.445 17.173 93.417 1.00 15.70 C
+ATOM 232 CA LEU A 220 -25.704 14.189 92.736 1.00 6.85 C
+ATOM 233 CA ASP A 221 -27.508 16.110 89.974 1.00 10.51 C
+ATOM 234 N HIS A 222 -25.198 16.247 89.204 1.00 11.49 N
+ATOM 235 CA HIS A 222 -24.099 16.290 88.278 1.00 10.96 C
+ATOM 236 C HIS A 222 -23.683 14.997 87.591 1.00 12.37 C
+ATOM 237 O HIS A 222 -23.184 14.883 86.432 1.00 13.62 O
+ATOM 238 CB HIS A 222 -22.925 16.908 89.032 1.00 11.73 C
+ATOM 239 CG HIS A 222 -21.790 17.052 88.029 1.00 21.65 C
+ATOM 240 ND1 HIS A 222 -21.794 17.787 86.931 1.00 13.23 N
+ATOM 241 CD2 HIS A 222 -20.591 16.374 88.048 1.00 15.49 C
+ATOM 242 CE1 HIS A 222 -20.673 17.595 86.280 1.00 15.72 C
+ATOM 243 NE2 HIS A 222 -19.952 16.733 86.963 1.00 17.92 N
+ATOM 244 CA LEU A 223 -23.295 12.772 88.025 1.00 12.41 C
+ATOM 245 CA SER A 224 -26.493 11.958 86.084 1.00 20.72 C
+ATOM 246 CA TYR A 225 -27.688 13.437 82.863 1.00 13.94 C
+ATOM 247 CA PHE A 226 -30.871 12.118 81.229 1.00 12.10 C
+ATOM 248 CA GLY A 227 -30.696 9.012 83.370 1.00 21.63 C
+ATOM 249 CA ILE A 228 -27.225 8.138 82.063 1.00 19.85 C
+ATOM 250 CA ASN A 229 -24.705 8.181 84.950 1.00 17.49 C
+ATOM 251 CA THR A 230 -22.217 10.807 83.642 1.00 13.27 C
+ATOM 252 CA GLY A 231 -19.160 10.332 85.812 1.00 17.28 C
+ATOM 253 CA LEU A 232 -18.653 6.738 86.707 1.00 28.43 C
+ATOM 254 CA CYS A 233 -19.454 4.186 83.903 1.00 38.86 C
+ATOM 255 CA THR A 234 -22.416 2.905 85.827 1.00 57.89 C
+TER 256 THR A 234
+HETATM 288 C1 HEE _ 1 -16.853 17.134 86.541 1.00 20.00 C
+HETATM 289 C2 HEE _ 1 -16.290 18.281 85.944 1.00 20.00 C
+HETATM 290 C3 HEE _ 1 -16.439 19.337 86.997 1.00 20.00 C
+HETATM 291 C4 HEE _ 1 -15.887 20.580 86.410 1.00 20.00 C
+HETATM 292 C5 HEE _ 1 -16.009 21.644 87.420 1.00 20.00 C
+HETATM 293 C6 HEE _ 1 -14.912 22.536 86.983 1.00 20.00 C
+HETATM 294 P HEE _ 1 -17.164 15.999 85.537 1.00 20.00 P
+HETATM 295 O2P HEE _ 1 -17.720 14.649 86.277 1.00 20.00 O
+HETATM 296 O3P HEE _ 1 -16.012 15.707 84.688 1.00 20.00 O
+HETATM 297 C1' HEE _ 1 -17.751 13.356 85.673 1.00 20.00 C
+HETATM 298 C2' HEE _ 1 -18.176 12.357 86.728 1.00 20.00 C
+HETATM 299 C1 HEE _ 2 -31.447 17.134 96.609 1.00 20.00 C
+HETATM 300 C2 HEE _ 2 -32.010 18.281 97.206 1.00 20.00 C
+HETATM 301 C3 HEE _ 2 -31.861 19.337 96.153 1.00 20.00 C
+HETATM 302 C4 HEE _ 2 -32.413 20.580 96.740 1.00 20.00 C
+HETATM 303 C5 HEE _ 2 -32.291 21.644 95.730 1.00 20.00 C
+HETATM 304 C6 HEE _ 2 -33.388 22.536 96.167 1.00 20.00 C
+HETATM 305 P HEE _ 2 -31.136 15.999 97.613 1.00 20.00 P
+HETATM 306 O2P HEE _ 2 -30.580 14.649 96.873 1.00 20.00 O
+HETATM 307 O3P HEE _ 2 -32.288 15.707 98.462 1.00 20.00 O
+HETATM 308 C1' HEE _ 2 -30.549 13.356 97.477 1.00 20.00 C
+HETATM 309 C2' HEE _ 2 -30.124 12.357 96.422 1.00 20.00 C
+END