from __future__ import absolute_import, division, print_function from mmtbx.ncs.ncs_search import mmtbx_res_alignment from scitbx.array_family import flex from mmtbx.ncs import ncs_search import iotbx.ncs as ncs import iotbx.pdb import unittest from iotbx.pdb.amino_acid_codes import three_letter_given_one_letter from six.moves import map __author__ = 'Youval' class TestSimpleAlignment(unittest.TestCase): """ Test alignment of closely similar sequences """ def setUp(self): a = "ssssAESSADKFKRQxxxHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQ" \ "NGRNNCHKSSSTLRITDCRLKGSSKYPNCDYTTTDSQKHIIIACDGNPYVPVHFDASV" b = "AESSADKFKRQHMDTEGPSKSSPTYCNQMMKRQGMTKGSCKPVNTFVHEPLEDVQ" \ "NGRNNCHKSSSTLRITDCRLKGSSKYPNCDYTTTDSQkhIIIACDGNPYVPVHFDASVtttt" self.seq_a = [three_letter_given_one_letter.get(x, 'X') for x in a] self.seq_b = [three_letter_given_one_letter.get(x, 'X') for x in b] self.length_diff = len(b)/len(a) # Gaps needed for the inserted, not aligned, letters self.gaps_needed = 4 + 3 + 4 # pdb_inp = iotbx.pdb.input(source_info=None, lines=pdb_str) self.ph = pdb_inp.construct_hierarchy() cache = self.ph.atom_selection_cache() self.chain_a = self.ph.models()[0].chains()[0] self.chain_b = self.ph.models()[0].chains()[1] self.hierarchy_a = self.ph.select(cache.selection('chain A')) self.hierarchy_b = self.ph.select(cache.selection('chain B')) self.p = ncs.input.get_default_params() def test_1(self): # print sys._getframe().f_code.co_name seq_aa = "AAKDVKFGVNVLADAVKVTVASKANDAAGDGTTTATVLAQAI" seq_bb = "AAKDVKFGNDARVKMLRGVNVLADAVKVTVASTATVLAQAI" seq_a = [three_letter_given_one_letter.get(x, 'X') for x in seq_aa] seq_b = [three_letter_given_one_letter.get(x, 'X') for x in seq_bb] # Test that aligned segments are at least min_contig_length long sel_a, sel_b, similarity = mmtbx_res_alignment( seq_a=seq_a, seq_b=seq_b, min_percent =0.1) self.assertEqual([0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 33, 34, 35, 36, 37, 38, 39, 40, 41], list(sel_a)) self.assertEqual([0, 1, 2, 3, 4, 5, 6, 7, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40], list(sel_b)) # Without length limitation sel_a, sel_b,similarity = mmtbx_res_alignment( seq_a=seq_a, seq_b=seq_b, min_percent =0.8) self.assertEqual([],list(sel_a)) self.assertEqual([],list(sel_b)) def test_2(self): # print sys._getframe().f_code.co_name seq_a = ["CB", "NB", "OB", "SB", "CB1", "NB1", "OB1", "SB1"] seq_b = ["CB", "NB", "OB", "SB", "NB1", "OB1", "SB1"] sel_a, sel_b, similarity = mmtbx_res_alignment( seq_a, seq_b, min_percent=0.6, atomnames=True) expected_1 = [0,1,2,3,5,6,7] expected_2 = [0,1,2,3,4,5,6] # print "sela", list(sel_a) self.assertEqual(similarity, 0.875) self.assertEqual(expected_1,list(sel_a)) self.assertEqual(expected_2,list(sel_b)) def test_3(self): # print sys._getframe().f_code.co_name sel_a, sel_b, similarity = mmtbx_res_alignment( self.seq_a,self.seq_b,min_percent=0.95) # difference is to large expected_1 = [] expected_2 = [] self.assertEqual(expected_1,list(sel_a)) self.assertEqual(expected_2,list(sel_b)) def test_search_ncs_relations(self): # print sys._getframe().f_code.co_name asc = self.ph.atom_selection_cache() no_water_h = self.ph.select(asc.selection("not water")) match_dict = ncs_search.search_ncs_relations( ph=no_water_h, chain_similarity_threshold=0.7) # FIXME indexing keys breaks py2/3 compatibility, this could be broken if more than 1 key chain_a_id, chain_b_id = list(match_dict.keys())[0] sel_a,sel_b,r1,r2,_,_,_ = match_dict[chain_a_id, chain_b_id] # self.assertEqual(chain_a_id,'A') self.assertEqual(chain_b_id,'B') # atoms_in_A = self.hierarchy_a.atoms_size() atoms_in_B = self.hierarchy_b.atoms_size() # atom count including water self.assertEqual(32,atoms_in_A) self.assertEqual(44,atoms_in_B) # self.assertEqual(sel_a.size(),25) self.assertEqual(sel_b.size(),25) # atom count including water self.assertEqual(32,atoms_in_A) self.assertEqual(44,atoms_in_B) # # number of waters is different as well expected_sel_a = [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 21, 22, 23, 24, 25, 26, 27] expected_sel_b = [28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52] self.assertEqual(list(sel_a), expected_sel_a) self.assertEqual(list(sel_b), expected_sel_b) # self.assertEqual(r1,[0, 1, 2, 3]) self.assertEqual(r2,[0, 1, 2, 3]) def test_get_chains_info(self): # print sys._getframe().f_code.co_name pdb_inp = iotbx.pdb.input(source_info=None, lines=test_pdb_1) ph = pdb_inp.construct_hierarchy() # test without selection chains_info1 = ncs_search.get_chains_info(ph) self.assertEqual(sorted(chains_info1),['A', 'D', 'X']) def test_remove_far_atoms(self): # print sys._getframe().f_code.co_name pdb_inp = iotbx.pdb.input(source_info=None, lines=AB112_116) ph = pdb_inp.construct_hierarchy() pdb_inp_b = iotbx.pdb.input(source_info=None, lines=B112_116_fitted) ph_b = pdb_inp_b.construct_hierarchy() info_ab = ncs_search.get_chains_info(ph) # matching residues res_n_a = [0, 1, 2, 3, 4, 5, 6, 7, 8] res_n_b = [1, 2, 3, 4, 5, 6, 7, 8, 9] list_a = [flex.size_t(x) for x in info_ab['A'].atom_selection] list_b = [flex.size_t(x) for x in info_ab['B'].atom_selection] xxx = [x for y in list_a for x in y] xxx.sort() sel_a = flex.size_t(xxx) other_sites = ph.select(sel_a).atoms().extract_xyz() ref_sites = ph_b.atoms().extract_xyz() self.assertEqual(other_sites.size(),ref_sites.size()) self.assertEqual(other_sites.size(),56) # sel_a,sel_b,res_n_a,res_n_b,ref_sites,other_sites = \ ncs_search.remove_far_atoms( list_a, list_b, res_n_a,res_n_b, ref_sites,other_sites, residue_match_radius=4.0) # self.assertEqual([0, 1, 5, 7, 8],res_n_a) self.assertEqual([1, 2, 6, 8, 9],res_n_b) def test_update_atom_selections(self): # print sys._getframe().f_code.co_name pdb_inp = iotbx.pdb.input(source_info=None, lines=pdb_str_3) ph = pdb_inp.construct_hierarchy(sort_atoms=False) chains_info = ncs_search.get_chains_info(ph) match_dict = ncs_search.search_ncs_relations( ph=ph, chains_info=chains_info, chain_similarity_threshold=0.10, chain_max_rmsd=2.3) nrgl = ncs_search.ncs_grouping_and_group_dict(match_dict, ph) # print group_dict nrgl.update_str_selections_if_needed(hierarchy=ph) # nrgl._show() strsels = nrgl.get_array_of_str_selections() # print strsels assert strsels == [[ "(chain 'A' and resid 2 through 216)", "chain 'B'", "chain 'C'", "(chain 'D' and (resid 2 through 171 or resid 186 through 216))"]] assert nrgl.get_n_groups() == 1 isels = nrgl[0].get_iselections_list() isels_list = [list(a) for a in isels] # print isels_list assert isels_list == [ [9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51], [52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94], [95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137], [138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184]] def test_split_chain_with_altloc(self): # print sys._getframe().f_code.co_name pdb_inp = iotbx.pdb.input(source_info=None, lines=test_pdb_4) chains_info = ncs_search.get_chains_info(pdb_inp.construct_hierarchy()) ch_A = chains_info['A'] self.assertEqual(len(ch_A.res_names),len(ch_A.no_altloc)) # pdb_inp = iotbx.pdb.input(source_info=None, lines=test_pdb_5) chains_info = ncs_search.get_chains_info(pdb_inp.construct_hierarchy()) ch_A = chains_info['A'] self.assertEqual(len(ch_A.res_names),len(ch_A.no_altloc)) def test_groups_with_chains_of_different_size(self): # print sys._getframe().f_code.co_name pdb_inp = iotbx.pdb.input(source_info=None, lines=test_pdb_6) ph=pdb_inp.construct_hierarchy() nrgl = ncs_search.find_ncs_in_hierarchy(ph=ph) nrgl.update_str_selections_if_needed(hierarchy=ph) str_sels = nrgl.get_array_of_str_selections() self.assertEqual(str_sels, [["(chain 'H' and (resid 5 through 6 or (resid 640 and (name C1 ))))", "chain 'J'", "(chain 'L' and (resid 5 through 6 or (resid 646 and (name C1 ))))"], ["chain 'I'", "chain 'K'", "chain 'M'"]]) def test_iselection_is_in_correct_order(self): """ Make sure can calling get_ncs_restraints_group_list does not raise error when atom selection in NCS group are out of order""" h = iotbx.pdb.input(source_info=None, lines=test_pdb_6).construct_hierarchy() ncs_obj = ncs.input(hierarchy=h) ncs_obj.get_ncs_restraints_group_list() pass def test_correct_transform_selection(self): """ When [A,B] can be the master for [D,E], [F,G] but the transform from B to G is the same as the inverse of A to D, make sure the non-transform match is selected """ # print sys._getframe().f_code.co_name pdb_inp = iotbx.pdb.input(source_info=None, lines=test_pdb_7) ph = pdb_inp.construct_hierarchy() chains_info = ncs_search.get_chains_info(ph) match_dict = ncs_search.search_ncs_relations(ph=ph, chains_info=chains_info,chain_similarity_threshold=0.10) nrgl = ncs_search.ncs_grouping_and_group_dict(match_dict, ph) nrgl.update_str_selections_if_needed(hierarchy=ph) str_sels = nrgl.get_array_of_str_selections() self.assertEqual(str_sels, [["chain 'A'", "chain 'D'", "chain 'F'"], ["chain 'B'", "chain 'E'", "chain 'G'"]]) # nrgl._show() # # self.assertEqual(group_dict.keys(),[('A',), ('B',)]) def test_split_groups_to_spec(self): # print sys._getframe().f_code.co_name pdb_str = test_pdb_7 + test_pdb_7_addition h = iotbx.pdb.input(source_info=None, lines=pdb_str).construct_hierarchy() ncs_obj = ncs.input(hierarchy=h) spec = ncs_obj.get_ncs_info_as_spec() gr = spec.ncs_groups() self.assertEqual(len(gr),2) self.assertEqual(gr[0].chain_residue_id()[0],["A", "D", "F"]) self.assertEqual(gr[1].chain_residue_id()[0],["B", "E", "G", "X"]) def test_processing_ncs_with_hierarchy_input(self): pdb_inp = iotbx.pdb.input(lines=test_pdb_6,source_info=None) ph = pdb_inp.construct_hierarchy() ncs_obj = ncs.input(hierarchy=ph) nrgl = ncs_obj.get_ncs_restraints_group_list() self.assertEqual(nrgl.get_n_groups(), 2) self.assertEqual(nrgl[0].get_number_of_copies(), 2) self.assertEqual(nrgl[1].get_number_of_copies(), 2) def test_min_contig_length(self): """ Test correct handling of min_contig_length and min_percent alignment with 0.73 idenitiy is really exist: referenc AAKDVKFG----------VNVLADAVKVTVASKANDAAGDGTTTATVLAQAI |||||||| |||||||||||||| ||||||||| query AAKDVKFGNDARVKMLRGVNVLADAVKVTVAS-----------TATVLAQAI """ h = iotbx.pdb.input(source_info=None, lines=test_pdb_8).construct_hierarchy() self.p.ncs_search.chain_max_rmsd=10 self.p.ncs_search.residue_match_radius=1000 self.p.ncs_search.chain_similarity_threshold=0.5 ncs_obj = ncs.input( hierarchy=h, params=self.p.ncs_search) self.assertEqual(ncs_obj.number_of_ncs_groups,1) ncs_groups = ncs_obj.get_ncs_restraints_group_list() assert len(ncs_groups) == 1 assert ncs_groups[0].master_iselection.size() == 31 assert ncs_groups[0].copies[0].iselection.size() == 31 def test_file_formats(self): """ Make sure .ncs file format is as needed """ # fixme: finish test when we decide how to change .ncs files # create a pdb string for the test and flip to atoms order pdb_str = test_pdb_7 + test_pdb_7_addition pdb_lines = pdb_str.splitlines() pdb_lines[2:4] = [ 'ATOM 3 O ASP A 5 89.553 -29.857 72.225 1.00 77.56 O', 'ATOM 4 C ASP A 5 90.136 -30.762 71.617 1.00 77.70 C' ] h = iotbx.pdb.input(source_info=None, lines='\n'.join(pdb_lines)).construct_hierarchy() self.p.ncs_search.chain_max_rmsd=10 self.p.ncs_search.chain_similarity_threshold=0.20 ncs_obj = ncs.input( hierarchy=h, params=self.p.ncs_search) # x = ncs_obj.get_ncs_info_as_spec(write=True,write_ncs_phil=True) # x = ncs_obj.show(format='spec') # check another pdb string h = iotbx.pdb.input(source_info=None, lines=test_pdb_6).construct_hierarchy() ncs_obj = ncs.input(hierarchy=h) ncs_obj.get_ncs_restraints_group_list() # x = ncs_obj.get_ncs_info_as_spec(write=True,write_ncs_phil=True) def test_overlapping_chains(self): ''' Test processing of overlapping identical chains ''' h = iotbx.pdb.input(source_info=None, lines=pdb_str10).construct_hierarchy() ncs_inp = ncs.input(hierarchy=h) nrgl = ncs_inp.get_ncs_restraints_group_list() # nrgl._show() self.assertEqual(nrgl[0].master_str_selection, "chain 'A '") test_pdb_1 = '''\ CRYST1 577.812 448.715 468.790 90.00 90.00 90.00 P 1 SCALE1 0.001731 0.000000 0.000000 0.00000 SCALE2 0.000000 0.002229 0.000000 0.00000 SCALE3 0.000000 0.000000 0.002133 0.00000 ATOM 1 CA LYS A 151 10.766 9.333 12.905 1.00 44.22 C ATOM 2 CA LYS A 152 10.117 9.159 11.610 1.00 49.42 C ATOM 3 CA LYS A 153 9.099 8.000 11.562 1.00 46.15 C ATOM 4 CA LYS A 154 8.000 8.202 11.065 1.00 52.97 C ATOM 5 CA LYS A 155 11.146 9.065 10.474 1.00 41.68 C ATOM 6 CA LYS A 156 10.547 9.007 9.084 1.00 55.55 C ATOM 7 CA LYS A 157 11.545 9.413 8.000 1.00 72.27 C ATOM 8 CA LYS A 158 12.277 10.718 8.343 1.00 75.78 C ATOM 9 CA LYS A 159 11.349 11.791 8.809 1.00 75.88 C TER ATOM 222 CA LEU X 40 94.618 -5.253 91.582 1.00 87.10 C ATOM 223 CA ARG X 41 62.395 51.344 80.786 1.00107.25 C ATOM 224 CA ARG X 42 62.395 41.344 80.786 1.00107.25 C TER ATOM 1 CA THR D 1 8.111 11.080 10.645 1.00 20.00 C ATOM 2 CA THR D 2 8.000 9.722 10.125 1.00 20.00 C ATOM 3 CA THR D 3 8.075 8.694 11.249 1.00 20.00 C ATOM 4 CA THR D 4 8.890 8.818 12.163 1.00 20.00 C ATOM 5 CA THR D 5 9.101 9.421 9.092 1.00 20.00 C ATOM 6 CA THR D 6 9.001 10.343 8.000 1.00 20.00 C ATOM 7 CA THR D 7 8.964 8.000 8.565 1.00 20.00 C END ''' pdb_str = '''\ CRYST1 37.760 43.710 107.440 90.00 108.54 90.00 P 1 21 1 4 ATOM 1 N GLY A 1 10.100 14.506 -6.813 1.00 11.02 N ATOM 2 CA GLY A 1 9.618 15.911 -6.685 1.00 9.34 C ATOM 3 C GLY A 1 10.369 16.727 -7.707 1.00 7.85 C ATOM 4 O GLY A 1 11.481 16.388 -8.042 1.00 8.86 O ATOM 5 N LYS A 2 9.783 17.791 -8.213 1.00 7.53 N ATOM 6 CA LYS A 2 10.481 18.573 -9.209 1.00 7.43 C ATOM 7 C LYS A 2 10.199 20.063 -9.068 1.00 6.50 C ATOM 8 O LYS A 2 9.065 20.460 -8.837 1.00 4.58 O ATOM 9 CB LYS A 2 10.064 18.096 -10.596 1.00 10.22 C ATOM 10 CG LYS A 2 10.871 18.687 -11.722 1.00 11.46 C ATOM 11 CD LYS A 2 10.092 18.615 -13.014 1.00 19.76 C ATOM 12 CE LYS A 2 9.725 17.195 -13.381 1.00 20.40 C ATOM 13 NZ LYS A 2 10.922 16.324 -13.540 1.00 26.54 N ATOM 14 N ILE A 3 11.226 20.875 -9.282 1.00 6.47 N ATOM 15 CA ILE A 3 11.128 22.321 -9.186 1.00 4.49 C ATOM 16 C ILE A 3 12.072 22.938 -10.224 1.00 4.38 C ATOM 17 O ILE A 3 13.107 22.372 -10.517 1.00 3.75 O ATOM 18 CB ILE A 3 11.550 22.813 -7.771 1.00 2.00 C ATOM 19 CG1 ILE A 3 11.272 24.308 -7.617 1.00 2.44 C ATOM 20 CG2 ILE A 3 13.048 22.554 -7.541 1.00 2.00 C ATOM 21 CD1 ILE A 3 11.435 24.816 -6.208 1.00 2.18 C ATOM 22 N THR A 4 11.699 24.079 -10.788 1.00 4.32 N ATOM 23 CA THR A 4 12.543 24.760 -11.751 1.00 7.18 C ATOM 24 C THR A 4 12.633 26.205 -11.328 1.00 5.50 C ATOM 25 O THR A 4 11.602 26.824 -11.045 1.00 5.90 O ATOM 26 CB THR A 4 11.950 24.736 -13.155 1.00 8.96 C ATOM 27 OG1 THR A 4 11.629 23.389 -13.508 1.00 14.82 O ATOM 28 CG2 THR A 4 12.954 25.288 -14.146 1.00 10.81 C TER ATOM 1492 N GLY B 3 30.298 10.660 57.402 1.00 8.41 N ATOM 1493 CA GLY B 3 30.111 9.211 57.319 1.00 6.72 C ATOM 1494 C GLY B 3 30.875 8.547 58.431 1.00 6.27 C ATOM 1495 O GLY B 3 31.907 9.064 58.860 1.00 6.95 O ATOM 1496 N LYS B 4 30.353 7.443 58.946 1.00 6.16 N ATOM 1497 CA LYS B 4 31.044 6.737 60.009 1.00 9.57 C ATOM 1498 C LYS B 4 30.699 5.272 59.908 1.00 8.82 C ATOM 1499 O LYS B 4 29.544 4.909 59.671 1.00 10.99 O ATOM 1500 CB LYS B 4 30.681 7.309 61.385 1.00 15.37 C ATOM 1501 CG LYS B 4 31.286 6.548 62.561 1.00 17.25 C ATOM 1502 CD LYS B 4 30.583 6.873 63.875 1.00 19.93 C ATOM 1503 CE LYS B 4 30.944 8.264 64.374 1.00 25.63 C ATOM 1504 NZ LYS B 4 32.411 8.433 64.713 1.00 32.30 N ATOM 1505 N ILE B 5 31.719 4.436 60.038 1.00 6.78 N ATOM 1506 CA ILE B 5 31.566 3.002 59.948 1.00 2.83 C ATOM 1507 C ILE B 5 32.501 2.424 60.999 1.00 3.23 C ATOM 1508 O ILE B 5 33.516 3.037 61.326 1.00 5.50 O ATOM 1509 CB ILE B 5 31.947 2.522 58.541 1.00 2.00 C ATOM 1513 N THR B 6 32.140 1.279 61.559 1.00 2.00 N ATOM 1514 CA THR B 6 32.944 0.619 62.593 1.00 2.91 C ATOM 1515 C THR B 6 33.142 -0.836 62.182 1.00 2.66 C ATOM 1516 O THR B 6 32.180 -1.560 61.883 1.00 2.00 O ATOM 1517 CB THR B 6 32.226 0.656 63.970 1.00 5.04 C ATOM 1518 OG1 THR B 6 31.894 2.006 64.303 1.00 7.93 O ATOM 1519 CG2 THR B 6 33.099 0.080 65.064 1.00 5.59 C ATOM 1520 N PHE B 7 34.393 -1.258 62.142 1.00 3.13 N ATOM 1521 CA PHE B 7 34.709 -2.610 61.743 1.00 4.16 C ATOM 1522 C PHE B 7 35.004 -3.435 62.989 1.00 7.18 C ATOM 1523 O PHE B 7 35.698 -2.951 63.889 1.00 8.29 O ATOM 1524 CB PHE B 7 35.936 -2.591 60.832 1.00 4.23 C ATOM 1525 CG PHE B 7 35.889 -1.521 59.766 1.00 5.16 C ATOM 1526 CD1 PHE B 7 35.279 -1.760 58.545 1.00 4.71 C ATOM 1527 CD2 PHE B 7 36.474 -0.268 59.990 1.00 4.91 C ATOM 1528 CE1 PHE B 7 35.248 -0.782 57.557 1.00 5.29 C ATOM 1529 CE2 PHE B 7 36.447 0.709 59.016 1.00 3.36 C ATOM 1530 CZ PHE B 7 35.826 0.443 57.791 1.00 8.22 C TER HETATM 2976 O HOH A 200 -5.015 35.539 13.500 1.00 13.39 O HETATM 2977 O HOH A 201 27.397 33.353 -7.193 1.00 42.92 O HETATM 2978 O HOH A 202 9.999 12.737 -8.741 1.00 22.09 O HETATM 2979 O HOH A 203 20.918 31.300 9.008 1.00 11.57 O HETATM 3128 O HOH B 303 38.892 -4.641 42.351 1.00 28.05 O HETATM 3129 O HOH B 304 23.863 8.189 55.409 1.00 9.33 O HETATM 3130 O HOH B 305 37.020 0.527 42.707 1.00 6.39 O HETATM 3131 O HOH B 306 29.889 -7.894 21.701 1.00 17.26 O HETATM 3132 O HOH B 307 36.038 -0.748 40.367 1.00 8.62 O HETATM 3133 O HOH B 308 31.840 -18.209 58.265 1.00 34.09 O HETATM 3134 O HOH B 309 21.378 -6.597 55.543 1.00 21.44 O HETATM 3135 O HOH B 310 39.908 -13.756 54.831 1.00 11.05 O END ''' AB112_116 = '''\ CRYST1 435.970 183.000 225.390 90.00 108.99 90.00 C 1 2 1 48 SCALE1 0.002294 0.000000 0.000789 0.00000 SCALE2 0.000000 0.005464 0.000000 0.00000 SCALE3 0.000000 0.000000 0.004692 0.00000 ATOM 642 N GLY A 112 -74.574 -54.455 36.175 1.00 79.40 N ATOM 643 CA GLY A 112 -74.465 -54.666 37.607 1.00 83.00 C ATOM 644 C GLY A 112 -73.722 -55.943 37.951 1.00 84.28 C ATOM 645 O GLY A 112 -73.439 -56.211 39.118 1.00 87.64 O ATOM 646 N ALA A 113 -73.414 -56.738 36.932 1.00 83.50 N ATOM 647 CA ALA A 113 -72.596 -57.931 37.110 1.00 82.93 C ATOM 648 C ALA A 113 -71.163 -57.534 37.451 1.00 80.54 C ATOM 649 O ALA A 113 -70.557 -56.721 36.754 1.00 78.62 O ATOM 650 CB ALA A 113 -72.628 -58.785 35.855 1.00 83.57 C ATOM 651 N PRO A 114 -70.616 -58.108 38.532 1.00 83.82 N ATOM 652 CA PRO A 114 -69.275 -57.762 39.016 1.00 84.57 C ATOM 653 C PRO A 114 -68.151 -58.247 38.106 1.00 85.91 C ATOM 654 O PRO A 114 -67.833 -59.436 38.098 1.00 88.66 O ATOM 655 CB PRO A 114 -69.190 -58.486 40.366 1.00 87.53 C ATOM 656 CG PRO A 114 -70.605 -58.786 40.742 1.00 88.24 C ATOM 657 CD PRO A 114 -71.307 -59.029 39.447 1.00 86.78 C ATOM 658 N ILE A 115 -67.558 -57.328 37.350 1.00 89.78 N ATOM 659 CA ILE A 115 -66.334 -57.615 36.614 1.00 92.13 C ATOM 660 C ILE A 115 -65.174 -57.526 37.600 1.00 98.02 C ATOM 661 O ILE A 115 -64.008 -57.698 37.241 1.00 96.36 O ATOM 662 CB ILE A 115 -66.127 -56.622 35.451 1.00 89.89 C ATOM 663 CG1 ILE A 115 -64.961 -57.062 34.562 1.00 92.90 C ATOM 664 CG2 ILE A 115 -65.917 -55.210 35.982 1.00 87.17 C ATOM 665 CD1 ILE A 115 -64.727 -56.159 33.371 1.00 91.28 C ATOM 666 N ASP A 116 -65.525 -57.262 38.855 1.00104.50 N ATOM 667 CA ASP A 116 -64.564 -57.096 39.937 1.00112.90 C ATOM 668 C ASP A 116 -63.761 -58.370 40.179 1.00119.75 C ATOM 669 O ASP A 116 -62.562 -58.318 40.455 1.00117.63 O ATOM 670 CB ASP A 116 -65.301 -56.701 41.219 1.00115.98 C ATOM 671 CG ASP A 116 -64.408 -55.988 42.212 1.00120.07 C ATOM 672 OD1 ASP A 116 -63.170 -56.093 42.083 1.00122.69 O ATOM 673 OD2 ASP A 116 -64.944 -55.323 43.123 1.00120.16 O ATOM 674 N GLY A 117 -64.431 -59.513 40.073 1.00119.73 N ATOM 675 CA GLY A 117 -63.801 -60.795 40.328 1.00125.54 C ATOM 676 C GLY A 117 -63.734 -61.135 41.806 1.00127.67 C ATOM 677 O GLY A 117 -63.286 -62.219 42.179 1.00131.50 O ATOM 678 N LYS A 118 -64.179 -60.210 42.650 1.00123.44 N ATOM 679 CA LYS A 118 -64.151 -60.418 44.095 1.00122.70 C ATOM 680 C LYS A 118 -65.232 -61.380 44.595 1.00122.68 C ATOM 681 O LYS A 118 -65.086 -61.981 45.659 1.00129.18 O ATOM 682 CB LYS A 118 -64.228 -59.082 44.840 1.00119.98 C ATOM 683 CG LYS A 118 -62.940 -58.274 44.781 1.00118.22 C ATOM 684 CD LYS A 118 -63.051 -56.980 45.569 1.00118.70 C ATOM 685 CE LYS A 118 -61.757 -56.180 45.501 1.00119.82 C ATOM 686 NZ LYS A 118 -61.886 -54.842 46.145 1.00119.54 N ATOM 687 N GLY A 119 -66.313 -61.522 43.834 1.00119.90 N ATOM 688 CA GLY A 119 -67.364 -62.458 44.194 1.00119.27 C ATOM 689 C GLY A 119 -68.748 -62.047 43.729 1.00116.99 C ATOM 690 O GLY A 119 -68.897 -61.427 42.676 1.00113.26 O ATOM 691 N PRO A 120 -69.777 -62.412 44.510 1.00119.66 N ATOM 692 CA PRO A 120 -71.160 -61.997 44.260 1.00115.62 C ATOM 693 C PRO A 120 -71.347 -60.537 44.650 1.00108.77 C ATOM 694 O PRO A 120 -70.388 -59.894 45.078 1.00114.46 O ATOM 695 CB PRO A 120 -71.961 -62.899 45.196 1.00122.11 C ATOM 696 CG PRO A 120 -71.037 -63.146 46.333 1.00125.70 C ATOM 697 CD PRO A 120 -69.662 -63.237 45.726 1.00124.48 C TER ATOM 4292 N LEU B 111 -74.170 -53.490 32.745 1.00118.81 N ATOM 4293 CA LEU B 111 -75.497 -54.028 33.028 1.00124.23 C ATOM 4294 C LEU B 111 -75.744 -54.116 34.532 1.00120.20 C ATOM 4295 O LEU B 111 -76.714 -53.552 35.020 1.00124.85 O ATOM 4296 CB LEU B 111 -75.771 -55.355 32.297 1.00128.26 C ATOM 4297 CG LEU B 111 -75.161 -56.698 32.702 1.00130.01 C ATOM 4298 CD1 LEU B 111 -75.848 -57.275 33.931 1.00135.24 C ATOM 4299 CD2 LEU B 111 -75.278 -57.670 31.533 1.00128.53 C ATOM 4300 N GLY B 112 -111.059 -18.236 -2.457 1.00108.88 N ATOM 4301 CA GLY B 112 -111.950 -17.386 -3.228 1.00103.58 C ATOM 4302 C GLY B 112 -112.916 -16.511 -2.453 1.00100.28 C ATOM 4303 O GLY B 112 -112.527 -15.793 -1.532 1.00 94.05 O ATOM 4304 N ALA B 113 -114.190 -16.591 -2.829 1.00113.45 N ATOM 4305 CA ALA B 113 -115.241 -15.733 -2.282 1.00128.46 C ATOM 4306 C ALA B 113 -115.192 -15.490 -0.769 1.00141.15 C ATOM 4307 O ALA B 113 -115.505 -14.387 -0.326 1.00134.98 O ATOM 4308 CB ALA B 113 -116.623 -16.246 -2.698 1.00132.53 C ATOM 4309 N PRO B 114 -114.804 -16.509 0.026 1.00158.95 N ATOM 4310 CA PRO B 114 -114.735 -16.318 1.477 1.00164.22 C ATOM 4311 C PRO B 114 -114.476 -14.863 1.850 1.00156.52 C ATOM 4312 O PRO B 114 -113.387 -14.327 1.638 1.00159.74 O ATOM 4313 CB PRO B 114 -113.570 -17.220 1.866 1.00170.89 C ATOM 4314 CG PRO B 114 -113.739 -18.401 0.932 1.00174.42 C ATOM 4315 CD PRO B 114 -114.398 -17.878 -0.341 1.00170.85 C ATOM 4316 N ILE B 115 -115.508 -14.239 2.409 1.00146.97 N ATOM 4317 CA ILE B 115 -115.596 -12.788 2.496 1.00134.85 C ATOM 4318 C ILE B 115 -115.260 -12.189 3.859 1.00129.85 C ATOM 4319 O ILE B 115 -115.262 -12.879 4.879 1.00127.28 O ATOM 4320 CB ILE B 115 -117.002 -12.313 2.086 1.00133.00 C ATOM 4321 CG1 ILE B 115 -118.058 -13.325 2.542 1.00135.78 C ATOM 4322 CG2 ILE B 115 -117.086 -12.147 0.582 1.00131.22 C ATOM 4323 CD1 ILE B 115 -118.178 -13.482 4.047 1.00135.38 C ATOM 4324 N ASP B 116 -114.985 -10.886 3.848 1.00124.18 N ATOM 4325 CA ASP B 116 -114.709 -10.108 5.049 1.00115.99 C ATOM 4326 C ASP B 116 -114.924 -8.631 4.722 1.00103.80 C ATOM 4327 O ASP B 116 -114.195 -8.062 3.910 1.00107.79 O ATOM 4328 CB ASP B 116 -113.263 -10.311 5.511 1.00113.78 C ATOM 4329 CG ASP B 116 -112.825 -11.765 5.469 1.00109.78 C ATOM 4330 OD1 ASP B 116 -112.961 -12.458 6.499 1.00108.02 O ATOM 4331 OD2 ASP B 116 -112.344 -12.215 4.406 1.00108.69 O ATOM 4332 N GLY B 117 -115.923 -8.013 5.345 1.00101.31 N ATOM 4333 CA GLY B 117 -116.795 -8.697 6.279 1.00 98.56 C ATOM 4334 C GLY B 117 -118.204 -8.856 5.743 1.00116.01 C ATOM 4335 O GLY B 117 -119.000 -9.613 6.299 1.00110.03 O ATOM 4336 N LYS B 118 -118.520 -8.138 4.666 1.00130.29 N ATOM 4337 CA LYS B 118 -119.836 -8.247 4.040 1.00154.94 C ATOM 4338 C LYS B 118 -120.063 -9.655 3.495 1.00156.32 C ATOM 4339 O LYS B 118 -119.113 -10.404 3.274 1.00163.40 O ATOM 4340 CB LYS B 118 -120.015 -7.202 2.933 1.00168.24 C ATOM 4341 CG LYS B 118 -119.996 -5.763 3.429 1.00171.89 C ATOM 4342 CD LYS B 118 -121.137 -4.941 2.834 1.00177.02 C ATOM 4343 CE LYS B 118 -120.967 -4.729 1.336 1.00176.66 C ATOM 4344 NZ LYS B 118 -122.043 -3.862 0.774 1.00180.46 N ATOM 4345 N GLY B 119 -121.326 -10.010 3.283 1.00157.13 N ATOM 4346 CA GLY B 119 -121.693 -11.366 2.912 1.00152.24 C ATOM 4347 C GLY B 119 -121.499 -11.774 1.461 1.00155.42 C ATOM 4348 O GLY B 119 -120.887 -12.806 1.186 1.00145.45 O ATOM 4349 N PRO B 120 -122.036 -10.981 0.521 1.00169.33 N ATOM 4350 CA PRO B 120 -122.021 -11.349 -0.899 1.00176.41 C ATOM 4351 C PRO B 120 -120.755 -10.917 -1.634 1.00171.02 C ATOM 4352 O PRO B 120 -119.877 -10.280 -1.053 1.00173.27 O ATOM 4353 CB PRO B 120 -123.215 -10.576 -1.453 1.00187.63 C ATOM 4354 CG PRO B 120 -123.225 -9.326 -0.639 1.00188.14 C ATOM 4355 CD PRO B 120 -122.778 -9.727 0.750 1.00180.96 C END ''' B112_116_fitted = '''\ CRYST1 435.970 183.000 225.390 90.00 108.99 90.00 C 1 2 1 SCALE1 0.002294 0.000000 0.000789 0.00000 SCALE2 0.000000 0.005464 0.000000 0.00000 SCALE3 0.000000 0.000000 0.004692 0.00000 ATOM 4300 N GLY B 112 -74.275 -54.368 36.100 1.00108.88 N ATOM 4301 CA GLY B 112 -74.350 -55.041 37.385 1.00103.58 C ATOM 4302 C GLY B 112 -73.130 -55.823 37.831 1.00100.28 C ATOM 4303 O GLY B 112 -72.008 -55.318 37.814 1.00 94.05 O ATOM 4304 N ALA B 113 -73.362 -57.075 38.218 1.00113.45 N ATOM 4305 CA ALA B 113 -72.332 -57.938 38.794 1.00128.46 C ATOM 4306 C ALA B 113 -70.954 -57.881 38.125 1.00141.15 C ATOM 4307 O ALA B 113 -69.943 -57.969 38.819 1.00134.98 O ATOM 4308 CB ALA B 113 -72.828 -59.385 38.876 1.00132.53 C ATOM 4309 N PRO B 114 -70.904 -57.736 36.784 1.00158.95 N ATOM 4310 CA PRO B 114 -69.608 -57.668 36.104 1.00164.22 C ATOM 4311 C PRO B 114 -68.514 -57.121 37.014 1.00156.52 C ATOM 4312 O PRO B 114 -68.494 -55.939 37.360 1.00159.74 O ATOM 4313 CB PRO B 114 -69.903 -56.728 34.942 1.00170.89 C ATOM 4314 CG PRO B 114 -71.315 -57.115 34.553 1.00174.42 C ATOM 4315 CD PRO B 114 -72.009 -57.615 35.816 1.00170.85 C ATOM 4316 N ILE B 115 -67.606 -58.015 37.392 1.00146.97 N ATOM 4317 CA ILE B 115 -66.716 -57.801 38.525 1.00134.85 C ATOM 4318 C ILE B 115 -65.291 -57.384 38.172 1.00129.85 C ATOM 4319 O ILE B 115 -64.835 -57.558 37.042 1.00127.28 O ATOM 4320 CB ILE B 115 -66.654 -59.065 39.401 1.00133.00 C ATOM 4321 CG1 ILE B 115 -66.741 -60.321 38.529 1.00135.78 C ATOM 4322 CG2 ILE B 115 -67.793 -59.071 40.401 1.00131.22 C ATOM 4323 CD1 ILE B 115 -65.576 -60.512 37.574 1.00135.38 C ATOM 4324 N ASP B 116 -65.771 -57.644 39.567 1.00124.18 N ATOM 4325 CA ASP B 116 -64.325 -57.578 39.395 1.00115.99 C ATOM 4326 C ASP B 116 -63.713 -57.054 40.694 1.00103.80 C ATOM 4327 O ASP B 116 -63.949 -55.907 41.073 1.00107.79 O ATOM 4328 CB ASP B 116 -63.954 -56.631 38.251 1.00113.78 C ATOM 4329 CG ASP B 116 -64.825 -56.816 37.020 1.00109.78 C ATOM 4330 OD1 ASP B 116 -64.438 -57.601 36.129 1.00108.02 O ATOM 4331 OD2 ASP B 116 -65.896 -56.176 36.943 1.00108.69 O ATOM 4332 N GLY B 117 -62.935 -57.889 41.375 1.00101.31 N ATOM 4333 CA GLY B 117 -62.684 -59.247 40.936 1.00 98.56 C ATOM 4334 C GLY B 117 -63.330 -60.276 41.843 1.00116.01 C ATOM 4335 O GLY B 117 -63.416 -61.452 41.489 1.00110.03 O ATOM 4336 N LYS B 118 -63.779 -59.840 43.020 1.00130.29 N ATOM 4337 CA LYS B 118 -64.457 -60.736 43.953 1.00154.94 C ATOM 4338 C LYS B 118 -65.758 -61.263 43.352 1.00156.32 C ATOM 4339 O LYS B 118 -66.301 -60.676 42.418 1.00163.40 O ATOM 4340 CB LYS B 118 -64.721 -60.047 45.297 1.00168.24 C ATOM 4341 CG LYS B 118 -63.458 -59.663 46.055 1.00171.89 C ATOM 4342 CD LYS B 118 -63.535 -60.063 47.527 1.00177.02 C ATOM 4343 CE LYS B 118 -64.580 -59.254 48.284 1.00176.66 C ATOM 4344 NZ LYS B 118 -64.598 -59.595 49.736 1.00180.46 N ATOM 4345 N GLY B 119 -66.252 -62.372 43.892 1.00157.13 N ATOM 4346 CA GLY B 119 -67.397 -63.062 43.322 1.00152.24 C ATOM 4347 C GLY B 119 -68.776 -62.494 43.612 1.00155.42 C ATOM 4348 O GLY B 119 -69.562 -62.279 42.690 1.00145.45 O ATOM 4349 N PRO B 120 -69.090 -62.267 44.896 1.00169.33 N ATOM 4350 CA PRO B 120 -70.437 -61.844 45.298 1.00176.41 C ATOM 4351 C PRO B 120 -70.647 -60.333 45.254 1.00171.02 C ATOM 4352 O PRO B 120 -69.724 -59.579 44.947 1.00173.27 O ATOM 4353 CB PRO B 120 -70.516 -62.323 46.745 1.00187.63 C ATOM 4354 CG PRO B 120 -69.117 -62.161 47.239 1.00188.14 C ATOM 4355 CD PRO B 120 -68.218 -62.486 46.066 1.00180.96 C END ''' pdb_str_2 = '''\ CRYST1 53.930 108.200 147.160 90.00 90.00 90.00 P 21 21 21 16 SCALE1 0.018543 0.000000 0.000000 0.00000 SCALE2 0.000000 0.009242 0.000000 0.00000 SCALE3 0.000000 0.000000 0.006795 0.00000 ATOM 1 N GLN A -1 -11.627 10.458 -69.449 1.00 66.71 N ATOM 2 CA GLN A -1 -12.125 11.752 -68.882 1.00 71.10 C ATOM 3 C GLN A -1 -11.010 12.528 -68.080 1.00 70.59 C ATOM 4 O GLN A -1 -9.956 12.796 -68.658 1.00 72.03 O ATOM 5 CB GLN A -1 -13.372 11.454 -68.047 1.00 72.25 C ATOM 6 CG GLN A -1 -14.331 12.612 -67.869 1.00 72.60 C ATOM 7 CD GLN A -1 -15.171 12.445 -66.641 1.00 68.34 C ATOM 8 OE1 GLN A -1 -14.698 12.648 -65.520 1.00 64.02 O ATOM 9 NE2 GLN A -1 -16.418 12.080 -66.838 1.00 67.72 N ATOM 10 N SER A 0 -11.274 12.959 -66.830 1.00 66.92 N ATOM 11 CA SER A 0 -10.269 13.265 -65.790 1.00 65.35 C ATOM 12 C SER A 0 -10.382 12.220 -64.655 1.00 63.87 C ATOM 13 O SER A 0 -9.628 12.224 -63.681 1.00 69.02 O ATOM 14 CB SER A 0 -10.492 14.676 -65.206 1.00 69.65 C ATOM 15 OG SER A 0 -11.321 14.650 -64.034 1.00 62.15 O ATOM 16 N MET A 1 -11.405 11.381 -64.772 1.00 60.87 N ATOM 17 CA MET A 1 -11.551 10.116 -64.057 1.00 54.12 C ATOM 18 C MET A 1 -10.548 9.045 -64.525 1.00 48.89 C ATOM 19 O MET A 1 -10.553 7.938 -63.982 1.00 43.78 O ATOM 20 CB MET A 1 -12.984 9.610 -64.327 1.00 54.20 C ATOM 21 CG MET A 1 -14.056 10.134 -63.367 1.00 53.02 C ATOM 22 SD MET A 1 -13.776 9.668 -61.636 1.00 51.21 S ATOM 23 CE MET A 1 -14.325 7.960 -61.693 1.00 52.78 C ATOM 24 N SER A 2 -9.665 9.382 -65.470 1.00 40.80 N ATOM 25 CA SER A 2 -8.906 8.392 -66.236 1.00 37.26 C ATOM 26 C SER A 2 -7.689 7.905 -65.466 1.00 34.89 C ATOM 27 O SER A 2 -6.972 8.684 -64.878 1.00 37.04 O ATOM 28 CB SER A 2 -8.477 8.972 -67.586 1.00 35.56 C ATOM 29 OG SER A 2 -7.350 8.293 -68.131 1.00 34.81 O ATOM 30 N LEU A 3 -7.454 6.604 -65.494 1.00 35.57 N ATOM 31 CA LEU A 3 -6.272 6.004 -64.855 1.00 36.13 C ATOM 32 C LEU A 3 -5.327 5.402 -65.901 1.00 37.73 C ATOM 33 O LEU A 3 -4.604 4.461 -65.615 1.00 34.22 O ATOM 34 CB LEU A 3 -6.723 4.909 -63.909 1.00 35.14 C ATOM 35 CG LEU A 3 -7.869 5.303 -62.975 1.00 34.10 C ATOM 36 CD1 LEU A 3 -8.258 4.166 -62.074 1.00 33.01 C ATOM 37 CD2 LEU A 3 -7.489 6.520 -62.156 1.00 37.25 C ATOM 38 N GLN A 4 -5.331 5.970 -67.110 1.00 43.39 N ATOM 39 CA GLN A 4 -4.570 5.405 -68.225 1.00 46.98 C ATOM 40 C GLN A 4 -3.121 5.461 -67.776 1.00 41.88 C ATOM 41 O GLN A 4 -2.709 6.446 -67.224 1.00 41.47 O ATOM 42 CB GLN A 4 -4.792 6.221 -69.516 1.00 52.77 C ATOM 43 CG GLN A 4 -4.258 5.608 -70.825 1.00 62.32 C ATOM 44 CD GLN A 4 -5.145 4.498 -71.405 1.00 70.16 C ATOM 45 OE1 GLN A 4 -6.073 4.004 -70.746 1.00 75.80 O ATOM 46 NE2 GLN A 4 -4.848 4.090 -72.643 1.00 67.99 N ATOM 47 N GLY A 5 -2.382 4.380 -67.922 1.00 42.31 N ATOM 48 CA GLY A 5 -0.969 4.392 -67.606 1.00 43.10 C ATOM 49 C GLY A 5 -0.693 4.036 -66.168 1.00 45.85 C ATOM 50 O GLY A 5 0.469 4.059 -65.725 1.00 42.79 O ATOM 51 N LYS A 6 -1.733 3.711 -65.403 1.00 42.68 N ATOM 52 CA LYS A 6 -1.459 3.217 -64.065 1.00 41.28 C ATOM 53 C LYS A 6 -1.774 1.775 -63.808 1.00 34.91 C ATOM 54 O LYS A 6 -2.720 1.196 -64.355 1.00 38.16 O ATOM 55 CB LYS A 6 -2.156 4.078 -63.032 1.00 44.16 C ATOM 56 CG LYS A 6 -1.870 5.543 -63.255 1.00 41.61 C ATOM 57 CD LYS A 6 -1.933 6.314 -61.986 1.00 41.03 C ATOM 58 CE LYS A 6 -1.903 7.786 -62.314 1.00 42.29 C ATOM 59 NZ LYS A 6 -0.581 8.346 -62.089 1.00 47.26 N ATOM 60 N VAL A 7 -0.958 1.197 -62.943 1.00 28.08 N ATOM 61 CA VAL A 7 -1.094 -0.189 -62.571 1.00 25.74 C ATOM 62 C VAL A 7 -1.829 -0.205 -61.232 1.00 24.26 C ATOM 63 O VAL A 7 -1.364 0.414 -60.252 1.00 23.35 O ATOM 64 CB VAL A 7 0.295 -0.849 -62.426 1.00 25.45 C ATOM 65 CG1 VAL A 7 0.193 -2.277 -61.911 1.00 24.74 C ATOM 66 CG2 VAL A 7 1.029 -0.815 -63.765 1.00 27.28 C ATOM 67 N ALA A 8 -2.910 -0.967 -61.176 1.00 22.55 N ATOM 68 CA ALA A 8 -3.650 -1.120 -59.945 1.00 22.99 C ATOM 69 C ALA A 8 -3.615 -2.568 -59.493 1.00 23.34 C ATOM 70 O ALA A 8 -3.778 -3.464 -60.296 1.00 23.15 O ATOM 71 CB ALA A 8 -5.078 -0.656 -60.119 1.00 21.71 C TER 1758 SER A 247 ATOM 1760 CA ASN B -5 -32.763 5.274 2.167 1.00 76.86 C ATOM 1761 C ASN B -5 -32.157 6.017 0.968 1.00 73.12 C ATOM 1762 O ASN B -5 -31.225 5.512 0.325 1.00 66.84 O ATOM 1763 CB ASN B -5 -34.276 5.540 2.248 1.00 85.21 C ATOM 1764 CG ASN B -5 -34.902 5.011 3.533 1.00 92.73 C ATOM 1765 OD1 ASN B -5 -34.335 4.150 4.222 1.00 96.14 O ATOM 1766 ND2 ASN B -5 -36.076 5.537 3.868 1.00 93.99 N ATOM 1767 N LEU B -4 -32.681 7.215 0.680 1.00 69.04 N ATOM 1768 CA LEU B -4 -32.100 8.095 -0.347 1.00 66.62 C ATOM 1769 C LEU B -4 -30.656 8.416 0.031 1.00 68.55 C ATOM 1770 O LEU B -4 -29.765 8.408 -0.816 1.00 63.84 O ATOM 1771 CB LEU B -4 -32.866 9.429 -0.472 1.00 64.15 C ATOM 1772 CG LEU B -4 -32.175 10.515 -1.327 1.00 62.37 C ATOM 1773 CD1 LEU B -4 -31.835 10.043 -2.744 1.00 60.90 C ATOM 1774 CD2 LEU B -4 -33.008 11.780 -1.389 1.00 59.79 C ATOM 1775 N TYR B -3 -30.440 8.711 1.306 1.00 64.98 N ATOM 1776 CA TYR B -3 -29.117 9.171 1.763 1.00 67.34 C ATOM 1777 C TYR B -3 -28.007 8.102 1.965 1.00 65.79 C ATOM 1778 O TYR B -3 -26.830 8.428 1.845 1.00 58.29 O ATOM 1779 CB TYR B -3 -29.262 10.057 3.008 1.00 67.25 C ATOM 1780 CG TYR B -3 -29.855 11.415 2.711 1.00 70.44 C ATOM 1781 CD1 TYR B -3 -29.079 12.412 2.112 1.00 68.62 C ATOM 1782 CD2 TYR B -3 -31.185 11.716 3.026 1.00 71.73 C ATOM 1783 CE1 TYR B -3 -29.603 13.668 1.843 1.00 68.12 C ATOM 1784 CE2 TYR B -3 -31.716 12.971 2.753 1.00 72.09 C ATOM 1785 CZ TYR B -3 -30.919 13.946 2.160 1.00 69.15 C ATOM 1786 OH TYR B -3 -31.432 15.200 1.886 1.00 61.93 O ATOM 1787 N PHE B -2 -28.385 6.858 2.262 1.00 75.41 N ATOM 1788 CA PHE B -2 -27.460 5.743 2.479 1.00 79.50 C ATOM 1789 C PHE B -2 -27.673 4.666 1.409 1.00 75.48 C ATOM 1790 O PHE B -2 -28.637 3.899 1.427 1.00 70.21 O ATOM 1791 CB PHE B -2 -27.647 5.195 3.892 1.00 81.95 C ATOM 1792 CG PHE B -2 -27.604 6.251 4.964 1.00 85.79 C ATOM 1793 CD1 PHE B -2 -26.400 6.668 5.504 1.00 86.27 C ATOM 1794 CD2 PHE B -2 -28.781 6.820 5.446 1.00 93.44 C ATOM 1795 CE1 PHE B -2 -26.369 7.628 6.502 1.00 93.03 C ATOM 1796 CE2 PHE B -2 -28.751 7.783 6.449 1.00 99.13 C ATOM 1797 CZ PHE B -2 -27.542 8.181 6.982 1.00 96.60 C ATOM 1798 N GLN B -1 -26.754 4.667 0.452 1.00 78.86 N ATOM 1799 CA GLN B -1 -26.814 3.855 -0.754 1.00 84.42 C ATOM 1800 C GLN B -1 -25.455 3.220 -1.060 1.00 82.15 C ATOM 1801 O GLN B -1 -25.354 2.182 -1.756 1.00 70.29 O ATOM 1802 CB GLN B -1 -27.137 4.792 -1.922 1.00 83.03 C ATOM 1803 CG GLN B -1 -28.574 4.845 -2.404 1.00 83.73 C ATOM 1804 CD GLN B -1 -28.770 5.981 -3.394 1.00 85.99 C ATOM 1805 OE1 GLN B -1 -27.881 6.261 -4.192 1.00 78.88 O ATOM 1806 NE2 GLN B -1 -29.922 6.656 -3.332 1.00 87.79 N ATOM 1807 N SER B 0 -24.442 3.833 -0.441 1.00 84.33 N ATOM 1808 CA SER B 0 -23.223 4.266 -1.163 1.00 83.58 C ATOM 1809 C SER B 0 -22.542 3.354 -2.160 1.00 81.31 C ATOM 1810 O SER B 0 -22.481 2.138 -2.031 1.00 64.12 O ATOM 1811 CB SER B 0 -22.129 4.807 -0.226 1.00 81.41 C ATOM 1812 OG SER B 0 -22.202 6.219 -0.147 1.00 78.43 O ATOM 1813 N MET B 1 -21.988 4.060 -3.135 1.00 84.64 N ATOM 1814 CA MET B 1 -21.048 3.590 -4.104 1.00 91.39 C ATOM 1815 C MET B 1 -19.622 3.737 -3.534 1.00 84.93 C ATOM 1816 O MET B 1 -18.750 4.408 -4.100 1.00 83.07 O ATOM 1817 CB MET B 1 -21.251 4.465 -5.329 1.00 95.18 C ATOM 1818 CG MET B 1 -22.638 4.345 -5.917 1.00 90.71 C ATOM 1819 SD MET B 1 -23.168 5.933 -6.562 1.00 95.39 S ATOM 1820 CE MET B 1 -21.782 6.648 -7.464 1.00 77.69 C ATOM 1821 N SER B 2 -19.435 3.129 -2.367 1.00 68.33 N ATOM 1822 CA SER B 2 -18.122 2.823 -1.841 1.00 56.23 C ATOM 1823 C SER B 2 -17.667 1.496 -2.480 1.00 49.42 C ATOM 1824 O SER B 2 -18.495 0.790 -3.086 1.00 47.15 O ATOM 1825 CB SER B 2 -18.223 2.683 -0.315 1.00 61.95 C ATOM 1826 OG SER B 2 -18.227 1.337 0.111 1.00 58.21 O ATOM 1827 N LEU B 3 -16.383 1.136 -2.352 1.00 39.00 N ATOM 1828 CA LEU B 3 -15.872 -0.124 -2.895 1.00 36.22 C ATOM 1829 C LEU B 3 -15.419 -1.064 -1.800 1.00 34.80 C ATOM 1830 O LEU B 3 -14.566 -1.939 -2.035 1.00 34.78 O ATOM 1831 CB LEU B 3 -14.700 0.131 -3.826 1.00 35.39 C ATOM 1832 CG LEU B 3 -14.944 1.249 -4.837 1.00 33.93 C ATOM 1833 CD1 LEU B 3 -13.728 1.448 -5.727 1.00 34.16 C ATOM 1834 CD2 LEU B 3 -16.173 0.974 -5.697 1.00 35.81 C ATOM 1835 N GLN B 4 -16.041 -0.944 -0.627 1.00 35.17 N ATOM 1836 CA GLN B 4 -15.615 -1.715 0.531 1.00 38.05 C ATOM 1837 C GLN B 4 -15.840 -3.138 0.162 1.00 36.52 C ATOM 1838 O GLN B 4 -16.852 -3.448 -0.431 1.00 38.48 O ATOM 1839 CB GLN B 4 -16.403 -1.379 1.809 1.00 43.87 C ATOM 1840 CG GLN B 4 -16.314 0.095 2.254 1.00 47.31 C ATOM 1841 CD GLN B 4 -14.943 0.501 2.804 1.00 53.62 C ATOM 1842 OE1 GLN B 4 -14.059 -0.348 3.027 1.00 59.13 O ATOM 1843 NE2 GLN B 4 -14.767 1.802 3.059 1.00 54.06 N ATOM 1844 N GLY B 5 -14.866 -3.998 0.411 1.00 38.17 N ATOM 1845 CA GLY B 5 -15.029 -5.426 0.135 1.00 39.12 C ATOM 1846 C GLY B 5 -14.637 -5.835 -1.267 1.00 37.64 C ATOM 1847 O GLY B 5 -14.778 -7.006 -1.639 1.00 45.69 O ATOM 1848 N LYS B 6 -14.153 -4.897 -2.071 1.00 34.00 N ATOM 1849 CA LYS B 6 -13.638 -5.295 -3.377 1.00 32.13 C ATOM 1850 C LYS B 6 -12.151 -5.184 -3.592 1.00 28.44 C ATOM 1851 O LYS B 6 -11.483 -4.302 -3.055 1.00 25.94 O ATOM 1852 CB LYS B 6 -14.372 -4.554 -4.473 1.00 33.55 C ATOM 1853 CG LYS B 6 -15.874 -4.652 -4.285 1.00 37.63 C ATOM 1854 CD LYS B 6 -16.616 -4.577 -5.591 1.00 39.25 C ATOM 1855 CE LYS B 6 -18.085 -4.933 -5.433 1.00 38.87 C ATOM 1856 NZ LYS B 6 -18.911 -3.745 -5.162 1.00 39.20 N ATOM 1857 N VAL B 7 -11.657 -6.109 -4.407 1.00 26.29 N ATOM 1858 CA VAL B 7 -10.281 -6.166 -4.745 1.00 26.12 C ATOM 1859 C VAL B 7 -10.144 -5.498 -6.104 1.00 26.13 C ATOM 1860 O VAL B 7 -10.774 -5.928 -7.072 1.00 25.12 O ATOM 1861 CB VAL B 7 -9.771 -7.633 -4.787 1.00 28.15 C ATOM 1862 CG1 VAL B 7 -8.322 -7.707 -5.258 1.00 28.49 C ATOM 1863 CG2 VAL B 7 -9.933 -8.301 -3.425 1.00 28.37 C END ''' pdb_str_3 = '''\ CRYST1 53.930 108.200 147.160 90.00 90.00 90.00 P 21 21 21 16 SCALE1 0.018543 0.000000 0.000000 0.00000 SCALE2 0.000000 0.009242 0.000000 0.00000 SCALE3 0.000000 0.000000 0.006795 0.00000 ATOM 1 N GLN A -1 -11.627 10.458 -69.449 1.00 66.71 N ATOM 2 CA GLN A -1 -12.125 11.752 -68.882 1.00 71.10 C ATOM 3 C GLN A -1 -11.010 12.528 -68.080 1.00 70.59 C ATOM 4 O GLN A -1 -9.956 12.796 -68.658 1.00 72.03 O ATOM 5 CB GLN A -1 -13.372 11.454 -68.047 1.00 72.25 C ATOM 6 CG GLN A -1 -14.331 12.612 -67.869 1.00 72.60 C ATOM 7 CD GLN A -1 -15.171 12.445 -66.641 1.00 68.34 C ATOM 8 OE1 GLN A -1 -14.698 12.648 -65.520 1.00 64.02 O ATOM 9 NE2 GLN A -1 -16.418 12.080 -66.838 1.00 67.72 N ATOM 24 N SER A 2 -9.665 9.382 -65.470 1.00 40.80 N ATOM 25 CA SER A 2 -8.906 8.392 -66.236 1.00 37.26 C ATOM 26 C SER A 2 -7.689 7.905 -65.466 1.00 34.89 C ATOM 27 O SER A 2 -6.972 8.684 -64.878 1.00 37.04 O ATOM 28 CB SER A 2 -8.477 8.972 -67.586 1.00 35.56 C ATOM 29 OG SER A 2 -7.350 8.293 -68.131 1.00 34.81 O ATOM 498 N LEU A 73 4.762 -9.035 -55.093 1.00 54.92 N ATOM 499 CA LEU A 73 5.149 -7.682 -55.481 1.00 56.67 C ATOM 500 C LEU A 73 6.330 -7.693 -56.456 1.00 56.93 C ATOM 501 O LEU A 73 6.296 -7.006 -57.477 1.00 53.60 O ATOM 502 CB LEU A 73 5.425 -6.806 -54.257 1.00 58.11 C ATOM 503 CG LEU A 73 4.139 -6.316 -53.586 1.00 63.07 C ATOM 504 CD1 LEU A 73 4.494 -5.448 -52.389 1.00 68.99 C ATOM 505 CD2 LEU A 73 3.221 -5.562 -54.542 1.00 62.63 C ATOM 1189 N GLU A 171 0.727 9.279 -41.839 1.00 33.10 N ATOM 1190 C GLU A 171 2.659 9.149 -43.370 1.00 32.44 C ATOM 1191 O GLU A 171 3.759 9.624 -43.525 1.00 31.72 O ATOM 1192 CA GLU A 171 2.123 8.890 -41.964 0.50 33.32 C ATOM 1193 CB GLU A 171 2.301 7.408 -41.595 0.50 34.92 C ATOM 1194 CG GLU A 171 3.770 6.950 -41.526 0.50 37.34 C ATOM 1195 CD GLU A 171 3.984 5.453 -41.479 0.50 37.95 C ATOM 1196 OE1 GLU A 171 3.024 4.749 -41.141 0.50 39.46 O ATOM 1197 OE2 GLU A 171 5.118 4.979 -41.745 0.50 38.28 O ATOM 1295 N PHE A 186 -25.235 -3.045 -46.568 1.00 25.89 N ATOM 1296 CA PHE A 186 -25.800 -4.292 -47.005 1.00 26.70 C ATOM 1297 C PHE A 186 -25.763 -4.404 -48.510 1.00 25.41 C ATOM 1298 O PHE A 186 -26.508 -3.741 -49.214 1.00 23.13 O ATOM 1299 CB PHE A 186 -27.228 -4.359 -46.511 1.00 28.93 C ATOM 1300 CG PHE A 186 -27.843 -5.732 -46.569 1.00 33.84 C ATOM 1301 CD1 PHE A 186 -27.121 -6.860 -46.230 1.00 37.15 C ATOM 1302 CD2 PHE A 186 -29.175 -5.885 -46.906 1.00 38.18 C ATOM 1303 CE1 PHE A 186 -27.698 -8.116 -46.239 1.00 39.95 C ATOM 1304 CE2 PHE A 186 -29.770 -7.141 -46.913 1.00 42.87 C ATOM 1305 CZ PHE A 186 -29.026 -8.255 -46.588 1.00 42.49 C ATOM 1528 N GLU A 216 -21.253 -2.962 -57.909 1.00 23.63 N ATOM 1529 C GLU A 216 -20.899 -0.498 -58.040 1.00 23.99 C ATOM 1530 O GLU A 216 -20.144 0.434 -58.386 1.00 22.97 O ATOM 1531 CA GLU A 216 -20.839 -1.836 -58.751 0.40 23.33 C ATOM 1532 CB GLU A 216 -21.728 -1.708 -59.978 0.40 24.06 C ATOM 1533 CG GLU A 216 -21.277 -0.602 -60.946 0.40 23.98 C ATOM 1534 CD GLU A 216 -22.119 -0.501 -62.201 0.40 23.91 C ATOM 1535 OE1 GLU A 216 -23.358 -0.345 -62.095 0.40 23.91 O ATOM 1536 OE2 GLU A 216 -21.522 -0.553 -63.291 0.40 23.68 O TER ATOM 1821 N SER B 2 -19.435 3.129 -2.367 1.00 68.33 N ATOM 1822 CA SER B 2 -18.122 2.823 -1.841 1.00 56.23 C ATOM 1823 C SER B 2 -17.667 1.496 -2.480 1.00 49.42 C ATOM 1824 O SER B 2 -18.495 0.790 -3.086 1.00 47.15 O ATOM 1825 CB SER B 2 -18.223 2.683 -0.315 1.00 61.95 C ATOM 1826 OG SER B 2 -18.227 1.337 0.111 1.00 58.21 O ATOM 2295 N LEU B 73 -1.962 -13.414 -11.627 1.00 39.07 N ATOM 2296 C LEU B 73 -3.519 -14.714 -10.237 1.00 43.61 C ATOM 2297 O LEU B 73 -4.239 -14.550 -9.256 1.00 44.31 O ATOM 2298 CA LEU B 73 -3.364 -13.601 -11.270 0.50 42.12 C ATOM 2299 CB LEU B 73 -4.240 -13.842 -12.506 0.50 41.67 C ATOM 2300 CG LEU B 73 -4.567 -12.548 -13.254 0.50 41.29 C ATOM 2301 CD1 LEU B 73 -5.465 -12.886 -14.437 0.50 42.75 C ATOM 2302 CD2 LEU B 73 -5.234 -11.495 -12.371 0.50 40.84 C ATOM 2960 N GLU B 171 -19.507 -8.000 -25.568 1.00 33.23 N ATOM 2961 CA GLU B 171 -19.305 -9.408 -25.319 1.00 35.30 C ATOM 2962 C GLU B 171 -19.653 -9.810 -23.897 1.00 31.64 C ATOM 2963 O GLU B 171 -20.228 -10.853 -23.684 1.00 36.45 O ATOM 2964 CB GLU B 171 -17.847 -9.790 -25.646 1.00 39.36 C ATOM 2965 CG GLU B 171 -17.549 -11.290 -25.624 1.00 42.46 C ATOM 2966 CD GLU B 171 -16.057 -11.580 -25.682 1.00 46.99 C ATOM 2967 OE1 GLU B 171 -15.316 -10.762 -26.273 1.00 43.99 O ATOM 2968 OE2 GLU B 171 -15.619 -12.618 -25.115 1.00 57.62 O ATOM 3060 N PHE B 186 -4.138 16.584 -21.892 1.00 30.38 N ATOM 3061 C PHE B 186 -2.849 17.033 -19.855 1.00 29.34 C ATOM 3062 O PHE B 186 -3.439 17.908 -19.219 1.00 28.85 O ATOM 3063 CA PHE B 186 -2.844 16.990 -21.351 0.50 30.79 C ATOM 3064 CB PHE B 186 -2.438 18.324 -21.877 0.50 34.30 C ATOM 3065 CG PHE B 186 -2.165 18.302 -23.332 0.50 36.69 C ATOM 3066 CD1 PHE B 186 -0.909 17.954 -23.766 0.50 38.63 C ATOM 3067 CD2 PHE B 186 -3.157 18.554 -24.258 0.50 38.07 C ATOM 3068 CE1 PHE B 186 -0.618 17.909 -25.095 0.50 40.04 C ATOM 3069 CE2 PHE B 186 -2.861 18.507 -25.599 0.50 40.28 C ATOM 3070 CZ PHE B 186 -1.595 18.190 -26.021 0.50 40.65 C ATOM 3301 N GLU B 216 -5.083 13.281 -10.276 1.00 26.06 N ATOM 3302 C GLU B 216 -7.573 13.217 -10.183 1.00 24.45 C ATOM 3303 O GLU B 216 -8.578 12.594 -9.847 1.00 22.48 O ATOM 3304 CA GLU B 216 -6.250 13.054 -9.419 0.50 24.68 C ATOM 3305 CB GLU B 216 -6.214 14.036 -8.239 0.50 24.66 C ATOM 3306 CG GLU B 216 -5.125 13.775 -7.196 0.50 25.28 C ATOM 3307 CD GLU B 216 -3.695 14.109 -7.630 0.50 25.48 C ATOM 3308 OE1 GLU B 216 -3.457 14.775 -8.675 0.50 22.77 O ATOM 3309 OE2 GLU B 216 -2.793 13.688 -6.871 0.50 27.08 O TER ATOM 3656 N SER C 2 -21.208 16.849 -0.522 1.00 46.87 N ATOM 3657 CA SER C 2 -20.000 17.531 -0.933 1.00 49.27 C ATOM 3658 C SER C 2 -20.315 18.781 -1.786 1.00 48.14 C ATOM 3659 O SER C 2 -19.417 19.458 -2.317 1.00 47.91 O ATOM 3660 CB SER C 2 -19.248 16.576 -1.820 1.00 49.15 C ATOM 3661 OG SER C 2 -20.044 16.287 -2.951 1.00 48.27 O ATOM 4130 N LEU C 73 -35.100 33.259 -13.297 1.00 30.37 N ATOM 4131 C LEU C 73 -33.669 34.512 -11.749 1.00 31.67 C ATOM 4132 O LEU C 73 -33.066 34.339 -10.704 1.00 30.92 O ATOM 4133 CA LEU C 73 -33.737 33.424 -12.784 0.50 32.11 C ATOM 4134 CB LEU C 73 -32.737 33.755 -13.889 0.50 32.72 C ATOM 4135 CG LEU C 73 -31.281 33.568 -13.444 0.50 32.58 C ATOM 4136 CD1 LEU C 73 -31.123 32.091 -13.133 0.50 33.06 C ATOM 4137 CD2 LEU C 73 -30.263 34.044 -14.475 0.50 31.36 C ATOM 4790 N GLU C 171 -16.383 27.806 -25.479 1.00 26.63 N ATOM 4791 CA GLU C 171 -16.634 29.227 -25.280 1.00 27.35 C ATOM 4792 C GLU C 171 -16.472 29.632 -23.830 1.00 26.45 C ATOM 4793 O GLU C 171 -15.858 30.669 -23.552 1.00 27.99 O ATOM 4794 CB GLU C 171 -18.033 29.579 -25.749 1.00 29.87 C ATOM 4795 CG GLU C 171 -18.392 31.049 -25.714 1.00 32.88 C ATOM 4796 CD GLU C 171 -19.897 31.278 -25.925 1.00 33.29 C ATOM 4797 OE1 GLU C 171 -20.491 30.491 -26.671 1.00 36.00 O ATOM 4798 OE2 GLU C 171 -20.463 32.254 -25.419 1.00 29.64 O ATOM 4890 N PHE C 186 -32.084 3.244 -23.359 1.00 28.88 N ATOM 4891 CA PHE C 186 -33.431 2.830 -22.971 1.00 33.70 C ATOM 4892 C PHE C 186 -33.595 2.761 -21.478 1.00 33.49 C ATOM 4893 O PHE C 186 -33.026 1.892 -20.818 1.00 32.50 O ATOM 4894 CB PHE C 186 -33.768 1.469 -23.537 1.00 38.02 C ATOM 4895 CG PHE C 186 -33.888 1.497 -24.994 1.00 40.36 C ATOM 4896 CD1 PHE C 186 -35.038 1.954 -25.573 1.00 43.21 C ATOM 4897 CD2 PHE C 186 -32.804 1.161 -25.780 1.00 47.75 C ATOM 4898 CE1 PHE C 186 -35.164 2.004 -26.943 1.00 46.94 C ATOM 4899 CE2 PHE C 186 -32.890 1.230 -27.155 1.00 53.40 C ATOM 4900 CZ PHE C 186 -34.085 1.642 -27.741 1.00 53.46 C ATOM 5123 N GLU C 216 -32.293 6.544 -11.770 1.00 29.23 N ATOM 5124 CA GLU C 216 -31.230 6.774 -10.803 1.00 29.17 C ATOM 5125 C GLU C 216 -29.843 6.616 -11.430 1.00 28.37 C ATOM 5126 O GLU C 216 -28.876 7.239 -10.988 1.00 25.66 O ATOM 5127 CB GLU C 216 -31.385 5.803 -9.618 1.00 30.29 C ATOM 5128 CG GLU C 216 -32.587 6.059 -8.702 1.00 35.54 C ATOM 5129 CD GLU C 216 -33.973 5.699 -9.284 1.00 38.79 C ATOM 5130 OE1 GLU C 216 -34.110 5.042 -10.354 1.00 35.53 O ATOM 5131 OE2 GLU C 216 -34.965 6.108 -8.644 1.00 47.25 O TER ATOM 5402 N SER D 2 -22.275 11.190 -66.206 1.00 42.42 N ATOM 5403 CA SER D 2 -22.944 12.197 -67.038 1.00 43.54 C ATOM 5404 C SER D 2 -24.228 12.691 -66.401 1.00 43.32 C ATOM 5405 O SER D 2 -25.028 11.902 -65.893 1.00 39.72 O ATOM 5406 CB SER D 2 -23.245 11.636 -68.426 1.00 44.54 C ATOM 5407 OG SER D 2 -24.332 12.329 -69.043 1.00 41.22 O ATOM 5876 N LEU D 73 -37.667 29.195 -57.139 1.00 46.87 N ATOM 5877 CA LEU D 73 -38.031 27.855 -57.596 1.00 53.31 C ATOM 5878 C LEU D 73 -39.085 27.881 -58.710 1.00 58.14 C ATOM 5879 O LEU D 73 -38.933 27.212 -59.728 1.00 54.43 O ATOM 5880 CB LEU D 73 -38.453 26.947 -56.428 1.00 51.85 C ATOM 5881 CG LEU D 73 -37.263 26.459 -55.589 1.00 57.14 C ATOM 5882 CD1 LEU D 73 -37.740 25.563 -54.450 1.00 56.76 C ATOM 5883 CD2 LEU D 73 -36.203 25.763 -56.430 1.00 54.73 C ATOM 6589 N GLU D 171 -34.939 10.760 -43.719 1.00 36.58 N ATOM 6590 CA GLU D 171 -36.316 11.130 -44.031 1.00 38.45 C ATOM 6591 C GLU D 171 -36.674 10.889 -45.492 1.00 34.39 C ATOM 6592 O GLU D 171 -37.743 10.403 -45.796 1.00 36.15 O ATOM 6593 CB GLU D 171 -36.636 12.593 -43.597 1.00 46.32 C ATOM 6594 CG GLU D 171 -37.237 12.647 -42.205 1.00 51.40 C ATOM 6595 CD GLU D 171 -38.750 12.455 -42.174 1.00 56.11 C ATOM 6596 OE1 GLU D 171 -39.470 13.018 -43.048 1.00 55.38 O ATOM 6597 OE2 GLU D 171 -39.225 11.781 -41.234 1.00 57.72 O ATOM 6685 N GLY D 185 -11.457 21.336 -45.861 1.00 26.90 N ATOM 6686 CA GLY D 185 -10.452 21.743 -44.885 1.00 28.00 C ATOM 6687 C GLY D 185 -9.985 23.139 -45.235 1.00 28.89 C ATOM 6688 O GLY D 185 -10.812 24.017 -45.460 1.00 30.81 O ATOM 6689 N PHE D 186 -8.671 23.306 -45.345 1.00 28.34 N ATOM 6690 C PHE D 186 -7.994 24.656 -47.258 1.00 29.13 C ATOM 6691 O PHE D 186 -7.170 24.013 -47.905 1.00 28.20 O ATOM 6692 CA PHE D 186 -8.041 24.559 -45.733 0.50 28.01 C ATOM 6693 CB PHE D 186 -6.620 24.597 -45.114 0.50 28.01 C ATOM 6694 CG PHE D 186 -5.978 25.966 -45.078 0.50 28.93 C ATOM 6695 CD1 PHE D 186 -6.708 27.075 -44.715 0.50 28.34 C ATOM 6696 CD2 PHE D 186 -4.620 26.126 -45.367 0.50 29.31 C ATOM 6697 CE1 PHE D 186 -6.132 28.317 -44.669 0.50 28.18 C ATOM 6698 CE2 PHE D 186 -4.030 27.371 -45.319 0.50 29.22 C ATOM 6699 CZ PHE D 186 -4.794 28.470 -44.974 0.50 29.31 C ATOM 6930 N GLU D 216 -11.467 23.461 -57.189 1.00 35.15 N ATOM 6931 CA GLU D 216 -11.751 22.379 -58.122 1.00 35.59 C ATOM 6932 C GLU D 216 -11.772 20.999 -57.440 1.00 31.90 C ATOM 6933 O GLU D 216 -12.469 20.088 -57.895 1.00 31.94 O ATOM 6934 CB GLU D 216 -10.688 22.369 -59.250 1.00 38.37 C ATOM 6935 CG GLU D 216 -10.759 23.561 -60.212 1.00 42.56 C ATOM 6936 CD GLU D 216 -10.288 24.920 -59.644 1.00 46.88 C ATOM 6937 OE1 GLU D 216 -9.676 25.012 -58.542 1.00 45.82 O ATOM 6938 OE2 GLU D 216 -10.525 25.929 -60.342 1.00 49.35 O END ''' test_pdb_4 = '''\ CRYST1 129.340 136.710 168.120 90.00 90.00 90.00 I 2 2 2 32 SCALE1 0.007732 0.000000 0.000000 0.00000 SCALE2 0.000000 0.007315 0.000000 0.00000 SCALE3 0.000000 0.000000 0.005948 0.00000 ATOM 1 N GLY A 0 20.178 9.597 30.380 1.00 32.39 N ATOM 2 CA GLY A 0 19.786 9.406 31.801 1.00 38.52 C ATOM 3 C GLY A 0 20.415 10.525 32.584 1.00 38.95 C ATOM 4 O GLY A 0 20.229 10.681 33.787 1.00 44.05 O ATOM 345 N AASP A 43 43.208 62.734 38.734 0.50 21.83 N ATOM 346 N BASP A 43 43.214 62.729 38.785 0.50 22.10 N ATOM 347 CA AASP A 43 44.141 61.954 37.935 0.50 23.37 C ATOM 348 CA BASP A 43 44.182 62.012 37.961 0.50 23.35 C ATOM 349 C AASP A 43 44.271 60.570 38.560 0.50 22.51 C ATOM 350 C BASP A 43 44.528 60.667 38.595 0.50 23.04 C ATOM 351 O AASP A 43 44.292 59.538 37.875 0.50 20.85 O ATOM 352 O BASP A 43 45.032 59.760 37.945 0.50 22.31 O ATOM 353 CB AASP A 43 45.503 62.651 37.781 0.50 22.81 C ATOM 354 CB BASP A 43 45.450 62.838 37.738 0.50 23.04 C ATOM 355 CG AASP A 43 46.251 62.823 39.095 0.50 27.19 C ATOM 356 CG BASP A 43 45.207 64.072 36.867 0.50 23.04 C ATOM 357 OD1AASP A 43 45.629 63.099 40.150 0.50 31.88 O ATOM 358 OD1BASP A 43 44.045 64.332 36.464 0.50 31.20 O ATOM 359 OD2AASP A 43 47.496 62.695 39.064 0.50 36.29 O ATOM 360 OD2BASP A 43 46.189 64.797 36.603 0.50 28.48 O TER 8500 GLU D 264 HETATM 8501 NA NA A 265 38.174 35.784 51.193 1.00 18.09 NA HETATM 8502 NA NA A 266 37.726 40.289 60.423 1.00 22.78 NA HETATM 8503 NA NA A 267 13.212 41.425 36.424 1.00 30.14 NA HETATM 8504 CL CL A 268 44.904 37.770 59.641 1.00 29.60 CL ''' test_pdb_5 = '''\ CRYST1 129.340 136.710 168.120 90.00 90.00 90.00 I 2 2 2 32 SCALE1 0.007732 0.000000 0.000000 0.00000 SCALE2 0.000000 0.007315 0.000000 0.00000 SCALE3 0.000000 0.000000 0.005948 0.00000 ATOM 1 N GLY A 0 20.178 9.597 30.380 1.00 32.39 N ATOM 2 CA GLY A 0 19.786 9.406 31.801 1.00 38.52 C ATOM 3 C GLY A 0 20.415 10.525 32.584 1.00 38.95 C ATOM 4 O GLY A 0 20.229 10.681 33.787 1.00 44.05 O TER 8500 GLU D 264 ATOM 345 N AASP A 43 43.208 62.734 38.734 0.50 21.83 N ATOM 346 N BASP A 43 43.214 62.729 38.785 0.50 22.10 N ATOM 347 CA AASP A 43 44.141 61.954 37.935 0.50 23.37 C ATOM 348 CA BASP A 43 44.182 62.012 37.961 0.50 23.35 C ATOM 349 C AASP A 43 44.271 60.570 38.560 0.50 22.51 C ATOM 350 C BASP A 43 44.528 60.667 38.595 0.50 23.04 C ATOM 351 O AASP A 43 44.292 59.538 37.875 0.50 20.85 O ATOM 352 O BASP A 43 45.032 59.760 37.945 0.50 22.31 O ATOM 353 CB AASP A 43 45.503 62.651 37.781 0.50 22.81 C ATOM 354 CB BASP A 43 45.450 62.838 37.738 0.50 23.04 C ATOM 355 CG AASP A 43 46.251 62.823 39.095 0.50 27.19 C ATOM 356 CG BASP A 43 45.207 64.072 36.867 0.50 23.04 C ATOM 357 OD1AASP A 43 45.629 63.099 40.150 0.50 31.88 O ATOM 358 OD1BASP A 43 44.045 64.332 36.464 0.50 31.20 O ATOM 359 OD2AASP A 43 47.496 62.695 39.064 0.50 36.29 O ATOM 360 OD2BASP A 43 46.189 64.797 36.603 0.50 28.48 O HETATM 8501 NA NA A 265 38.174 35.784 51.193 1.00 18.09 NA HETATM 8502 NA NA A 266 37.726 40.289 60.423 1.00 22.78 NA HETATM 8503 NA NA A 267 13.212 41.425 36.424 1.00 30.14 NA HETATM 8504 CL CL A 268 44.904 37.770 59.641 1.00 29.60 CL ''' test_pdb_6 = '''\ CRYST1 203.106 83.279 178.234 90.00 106.67 90.00 C 1 2 1 12 SCALE1 0.004924 0.000000 0.001474 0.00000 SCALE2 0.000000 0.012008 0.000000 0.00000 SCALE3 0.000000 0.000000 0.005857 0.00000 ATOM 1 N ASP H 5 91.286 -31.834 73.572 1.00 77.83 N ATOM 2 CA ASP H 5 90.511 -32.072 72.317 1.00 78.04 C ATOM 3 C ASP H 5 90.136 -30.762 71.617 1.00 77.70 C ATOM 4 O ASP H 5 89.553 -29.857 72.225 1.00 77.56 O ATOM 9 N THR H 6 91.286 -31.834 73.572 1.00 77.83 N ATOM 10 CA THR H 6 90.511 -32.072 72.317 1.00 78.04 C TER ATOM 2517 N GLY I 501 91.286 -31.834 73.572 1.00 77.83 N ATOM 2518 CA GLY I 501 90.511 -32.072 72.317 1.00 78.04 C ATOM 2519 C GLY I 501 90.136 -30.762 71.617 1.00 77.70 C ATOM 2520 O GLY I 501 89.553 -29.857 72.225 1.00 77.56 O TER ATOM 3802 N ASP J 5 92.487 3.543 81.144 1.00 70.91 N ATOM 3803 CA ASP J 5 93.100 3.556 79.781 1.00 70.52 C ATOM 3804 C ASP J 5 92.161 2.961 78.728 1.00 70.38 C ATOM 3805 O ASP J 5 91.661 1.839 78.880 1.00 69.56 O ATOM 3810 N THR J 6 92.487 3.543 81.144 1.00 70.91 N ATOM 3811 CA THR J 6 93.100 3.556 79.781 1.00 70.52 C TER ATOM 6318 N GLY K 501 92.487 3.543 81.144 1.00 70.91 N ATOM 6319 CA GLY K 501 93.100 3.556 79.781 1.00 70.52 C ATOM 6320 C GLY K 501 92.161 2.961 78.728 1.00 70.38 C ATOM 6321 O GLY K 501 91.661 1.839 78.880 1.00 69.56 O TER ATOM 7603 N ASP L 5 61.028 -14.273 81.262 1.00 69.80 N ATOM 7604 CA ASP L 5 60.761 -13.218 80.242 1.00 70.31 C ATOM 7605 C ASP L 5 61.755 -13.281 79.080 1.00 70.96 C ATOM 7606 O ASP L 5 62.973 -13.267 79.280 1.00 70.38 O ATOM 7611 N THR L 6 61.028 -14.273 81.262 1.00 69.80 N ATOM 7612 CA THR L 6 60.761 -13.218 80.242 1.00 70.31 C TER ATOM 10119 N GLY M 501 61.028 -14.273 81.262 1.00 69.80 N ATOM 10120 CA GLY M 501 60.761 -13.218 80.242 1.00 70.31 C ATOM 10121 C GLY M 501 61.755 -13.281 79.080 1.00 70.96 C ATOM 10122 O GLY M 501 62.973 -13.267 79.280 1.00 70.38 O TER HETATM11404 C1 NDG H 640 91.286 -31.834 73.572 1.00 77.83 C HETATM11405 C2 NDG H 640 91.286 -31.834 73.572 1.00 77.83 C HETATM11449 C1 NDG J 643 92.487 3.543 81.144 1.00 70.91 C HETATM11494 C1 NDG L 646 61.028 -14.273 81.262 1.00 69.80 C HETATM11495 C2 NDG L 646 61.028 -14.273 81.262 1.00 69.80 C END ''' test_pdb_7 = '''\ ATOM 1 N ASP A 5 91.286 -31.834 73.572 1.00 77.83 N ATOM 2 CA ASP A 5 90.511 -32.072 72.317 1.00 78.04 C ATOM 3 C ASP A 5 90.136 -30.762 71.617 1.00 77.70 C ATOM 4 O ASP A 5 89.553 -29.857 72.225 1.00 77.56 O ATOM 9 N THR A 6 91.286 -31.834 73.572 1.00 77.83 N ATOM 10 CA THR A 6 90.511 -32.072 72.317 1.00 78.04 C TER ATOM 2517 N GLY B 501 91.286 -31.834 73.572 1.00 77.83 N ATOM 2518 CA GLY B 501 90.511 -32.072 72.317 1.00 78.04 C ATOM 2519 C GLY B 501 90.136 -30.762 71.617 1.00 77.70 C ATOM 2520 O GLY B 501 89.553 -29.857 72.225 1.00 77.56 O TER ATOM 3802 N ASP D 5 92.487 3.543 81.144 1.00 70.91 N ATOM 3803 CA ASP D 5 93.100 3.556 79.781 1.00 70.52 C ATOM 3804 C ASP D 5 92.161 2.961 78.728 1.00 70.38 C ATOM 3805 O ASP D 5 91.661 1.839 78.880 1.00 69.56 O ATOM 3810 N THR D 6 92.487 3.543 81.144 1.00 70.91 N ATOM 3811 CA THR D 6 93.100 3.556 79.781 1.00 70.52 C TER ATOM 6318 N GLY E 501 92.487 3.543 81.144 1.00 70.91 N ATOM 6319 CA GLY E 501 93.100 3.556 79.781 1.00 70.52 C ATOM 6320 C GLY E 501 92.161 2.961 78.728 1.00 70.38 C ATOM 6321 O GLY E 501 91.661 1.839 78.880 1.00 69.56 O TER ATOM 7603 N ASP F 5 61.217 -13.228 81.321 1.00 69.80 N ATOM 7604 CA ASP F 5 60.975 -12.176 80.288 1.00 70.31 C ATOM 7605 C ASP F 5 61.953 -12.288 79.115 1.00 70.96 C ATOM 7606 O ASP F 5 63.174 -12.323 79.302 1.00 70.38 O ATOM 7611 N THR F 6 61.217 -13.228 81.321 1.00 69.80 N ATOM 7612 CA THR F 6 60.975 -12.176 80.288 1.00 70.31 C TER ATOM 10119 N GLY G 501 61.217 -13.228 81.321 1.00 69.80 N ATOM 10120 CA GLY G 501 60.975 -12.176 80.288 1.00 70.31 C ATOM 10121 C GLY G 501 61.953 -12.288 79.115 1.00 70.96 C ATOM 10122 O GLY G 501 63.174 -12.323 79.302 1.00 70.38 O ''' test_pdb_7_addition = '''\ TER ATOM 10119 N GLY X 501 -44.932 -80.765 78.851 1.00 69.80 N ATOM 10120 CA GLY X 501 -45.174 -79.714 77.818 1.00 70.31 C ATOM 10121 C GLY X 501 -44.196 -79.826 76.644 1.00 70.96 C ATOM 10122 O GLY X 501 -42.975 -79.861 76.832 1.00 70.38 O ''' test_pdb_8 = '''\ CRYST1 115.986 115.986 44.151 90.00 90.00 120.00 P 6 ATOM 2 CA ALA A 1 64.128 -67.160 -16.901 1.00 2.19 C ATOM 7 CA ALA A 2 63.524 -68.826 -13.574 1.00 2.00 C ATOM 12 CA LYS A 3 59.889 -68.274 -12.586 1.00 2.00 C ATOM 21 CA ASP A 4 58.199 -67.416 -9.309 1.00 2.22 C ATOM 29 CA VAL A 5 55.099 -69.499 -8.580 1.00 2.00 C ATOM 36 CA LYS A 6 52.462 -68.681 -5.994 1.00 2.00 C ATOM 45 CA PHE A 7 49.510 -70.712 -4.872 1.00 2.00 C ATOM 56 CA GLY A 8 46.007 -70.315 -3.583 1.00 2.00 C ATOM 139 CA VAL A 9 43.283 -55.029 -9.675 1.00 2.35 C ATOM 146 CA ASN A 10 42.676 -52.469 -6.956 1.00 2.36 C ATOM 154 CA VAL A 11 45.554 -50.168 -7.937 1.00 2.29 C ATOM 161 CA LEU A 12 44.244 -50.043 -11.502 1.00 2.00 C ATOM 169 CA ALA A 13 40.561 -49.956 -10.406 1.00 2.35 C ATOM 174 CA ASP A 14 41.229 -47.208 -7.865 1.00 3.03 C ATOM 182 CA ALA A 15 43.030 -45.028 -10.390 1.00 2.69 C ATOM 187 CA VAL A 16 40.208 -45.442 -12.860 1.00 3.02 C ATOM 194 CA LYS A 17 37.331 -45.055 -10.390 1.00 2.71 C ATOM 203 CA VAL A 18 38.172 -41.474 -9.488 1.00 2.13 C ATOM 210 CA THR A 19 36.904 -40.296 -12.812 1.00 2.00 C ATOM 566 CA VAL A 20 37.819 -55.002 -19.732 1.00 2.05 C ATOM 573 CA ALA A 21 38.383 -51.225 -19.995 1.00 2.13 C ATOM 578 CA SER A 22 40.244 -51.871 -23.171 1.00 2.00 C ATOM 584 CA LYS A 23 37.585 -54.070 -24.767 1.00 2.49 C ATOM 593 CA ALA A 24 34.690 -51.803 -23.726 1.00 2.00 C ATOM 598 CA ASN A 25 36.487 -49.018 -25.568 1.00 2.00 C ATOM 606 CA ASP A 26 36.910 -50.949 -28.863 1.00 3.88 C ATOM 614 CA ALA A 27 33.274 -51.972 -29.032 1.00 3.99 C ATOM 619 CA ALA A 28 31.290 -49.213 -27.336 1.00 4.20 C ATOM 624 CA GLY A 29 33.537 -46.101 -27.308 1.00 3.15 C ATOM 628 CA ASP A 30 32.467 -45.237 -23.735 1.00 2.42 C ATOM 636 CA GLY A 31 31.652 -46.933 -20.435 1.00 2.00 C ATOM 640 CA THR A 32 35.290 -48.038 -19.921 1.00 2.00 C ATOM 647 CA THR A 33 35.265 -46.726 -16.371 1.00 2.06 C ATOM 654 CA THR A 34 31.920 -48.406 -15.620 1.00 2.56 C ATOM 661 CA ALA A 35 33.225 -51.616 -17.116 1.00 2.54 C ATOM 666 CA THR A 36 36.291 -51.335 -14.856 1.00 2.42 C ATOM 673 CA VAL A 37 34.269 -50.635 -11.747 1.00 3.40 C ATOM 680 CA LEU A 38 31.961 -53.605 -12.305 1.00 3.15 C ATOM 688 CA ALA A 39 34.947 -55.852 -12.956 1.00 2.38 C ATOM 693 CA GLN A 40 36.596 -54.839 -9.731 1.00 2.11 C ATOM 702 CA ALA A 41 33.351 -55.531 -7.927 1.00 2.78 C ATOM 707 CA ILE A 42 32.667 -58.960 -9.253 1.00 2.08 C ATOM 3858 CA ALA B 1 81.555 -73.470 -17.124 1.00 2.07 C ATOM 3863 CA ALA B 2 82.510 -74.911 -13.782 1.00 2.00 C ATOM 3868 CA LYS B 3 79.826 -77.479 -12.785 1.00 2.00 C ATOM 3877 CA ASP B 4 78.102 -78.275 -9.522 1.00 2.22 C ATOM 3885 CA VAL B 5 77.738 -81.976 -8.764 1.00 2.03 C ATOM 3892 CA LYS B 6 75.488 -83.519 -6.170 1.00 2.00 C ATOM 3901 CA PHE B 7 75.245 -87.087 -5.013 1.00 2.00 C ATOM 3912 CA GLY B 8 72.723 -89.591 -3.785 1.00 2.00 C ATOM 3916 CA ASN B 9 70.099 -88.361 -1.408 1.00 2.52 C ATOM 3924 CA ASP B 10 70.962 -84.672 -1.863 1.00 3.75 C ATOM 3932 CA ALA B 11 70.712 -84.850 -5.605 1.00 2.57 C ATOM 3937 CA ARG B 12 67.366 -86.601 -5.201 1.00 2.33 C ATOM 3948 CA VAL B 13 65.695 -84.360 -2.631 1.00 2.00 C ATOM 3955 CA LYS B 14 66.474 -81.440 -4.956 1.00 2.05 C ATOM 3964 CA MET B 15 65.273 -83.306 -8.068 1.00 2.49 C ATOM 3972 CA LEU B 16 62.014 -84.040 -6.264 1.00 2.32 C ATOM 3980 CA ARG B 17 61.348 -80.533 -5.048 1.00 2.45 C ATOM 3991 CA GLY B 18 61.641 -79.632 -8.714 1.00 2.12 C ATOM 3995 CA VAL B 19 59.091 -82.211 -9.831 1.00 2.22 C ATOM 4002 CA ASN B 20 56.721 -81.085 -7.152 1.00 2.44 C ATOM 4010 CA VAL B 21 56.739 -77.364 -8.133 1.00 2.42 C ATOM 4017 CA LEU B 22 55.793 -78.315 -11.709 1.00 2.00 C ATOM 4025 CA ALA B 23 53.474 -81.149 -10.626 1.00 2.36 C ATOM 4030 CA ASP B 24 51.680 -78.946 -8.069 1.00 2.96 C ATOM 4038 CA ALA B 25 51.101 -76.134 -10.576 1.00 2.68 C ATOM 4043 CA VAL B 26 49.693 -78.571 -13.084 1.00 2.94 C ATOM 4050 CA LYS B 27 47.585 -80.601 -10.605 1.00 2.85 C ATOM 4059 CA VAL B 28 45.313 -77.718 -9.655 1.00 2.15 C ATOM 4066 CA THR B 29 43.588 -77.953 -13.009 1.00 2.15 C ATOM 4422 CA VAL B 30 55.643 -86.411 -19.883 1.00 2.06 C ATOM 4429 CA ALA B 31 53.071 -83.639 -20.174 1.00 2.02 C ATOM 4434 CA SER B 32 54.722 -82.603 -23.360 1.00 2.04 C ATOM 4510 CA THR B 33 46.796 -86.923 -15.766 1.00 2.45 C ATOM 4517 CA ALA B 34 50.129 -87.956 -17.268 1.00 2.48 C ATOM 4522 CA THR B 35 51.827 -85.331 -15.045 1.00 2.35 C ATOM 4529 CA VAL B 36 50.007 -86.467 -11.913 1.00 3.42 C ATOM 4536 CA LEU B 37 50.897 -90.094 -12.505 1.00 3.16 C ATOM 4544 CA ALA B 38 54.531 -89.280 -13.126 1.00 2.34 C ATOM 4549 CA GLN B 39 54.795 -87.269 -9.909 1.00 2.02 C ATOM 4558 CA ALA B 40 53.272 -90.229 -8.089 1.00 2.64 C ATOM 4563 CA ILE B 41 55.515 -92.921 -9.376 1.00 2.00 C ''' test_pdb_9 = '''\ ATOM 1 CA ASP A 1 0.000 0.000 0.000 1.00 78.04 C TER ATOM 1 CA ASP B 1 10.000 10.000 10.000 1.00 78.04 C TER ATOM 1 CA ASP C 1 11.000 11.000 11.000 1.00 78.04 C TER ATOM 1 CA ASP E 1 20.000 20.000 20.000 1.00 78.04 C TER ATOM 1 CA ASP F 1 21.000 21.000 21.000 1.00 78.04 C TER ATOM 1 CA ASP D 1 1.000 1.000 1.000 1.00 78.04 C TER ''' pdb_str10 = """\n CRYST1 25.287 40.217 65.471 90.00 90.00 90.00 P 21 21 21 SCALE1 0.039546 0.000000 0.000000 0.00000 SCALE2 0.000000 0.024865 0.000000 0.00000 SCALE3 0.000000 0.000000 0.015274 0.00000 ATOM 1 P DA A 5 -8.062 -5.965 -15.755 1.00 42.17 P ATOM 2 OP1 DA A 5 -8.426 -7.228 -16.405 1.00 50.61 O ATOM 3 OP2 DA A 5 -8.689 -5.557 -14.457 1.00 51.75 O ATOM 4 O5 DA A 5 -6.496 -5.961 -15.638 1.00 34.89 O ATOM 5 C5 DA A 5 -5.791 -6.321 -16.790 1.00 30.71 C ATOM 6 C4 DA A 5 -4.355 -5.917 -16.600 1.00 34.43 C ATOM 7 O4 DA A 5 -4.303 -4.509 -16.239 1.00 33.96 O ATOM 8 C3 DA A 5 -3.630 -6.687 -15.491 1.00 35.56 C ATOM 9 O3 DA A 5 -2.407 -7.257 -16.020 1.00 33.08 O ATOM 10 C2 DA A 5 -3.531 -5.654 -14.384 1.00 32.41 C ATOM 11 C1 DA A 5 -3.435 -4.334 -15.130 1.00 28.44 C ATOM 12 N9 DA A 5 -3.904 -3.143 -14.449 1.00 28.37 N ATOM 13 C8 DA A 5 -5.187 -2.933 -14.022 1.00 27.53 C ATOM 14 N7 DA A 5 -5.401 -1.724 -13.565 1.00 29.33 N ATOM 15 C5 DA A 5 -4.187 -1.082 -13.747 1.00 23.78 C ATOM 16 C6 DA A 5 -3.761 0.226 -13.474 1.00 25.22 C ATOM 17 N6 DA A 5 -4.519 1.150 -12.896 1.00 25.69 N ATOM 18 N1 DA A 5 -2.485 0.535 -13.749 1.00 24.39 N ATOM 19 C2 DA A 5 -1.712 -0.389 -14.320 1.00 24.89 C ATOM 20 N3 DA A 5 -2.001 -1.641 -14.653 1.00 28.33 N ATOM 21 C4 DA A 5 -3.268 -1.935 -14.326 1.00 27.45 C TER ATOM 83 P DA B 17 -10.220 1.260 -1.207 1.00 27.94 P ATOM 84 OP1 DA B 17 -11.370 2.143 -0.856 1.00 34.83 O ATOM 85 OP2 DA B 17 -10.221 0.599 -2.553 1.00 31.17 O ATOM 86 O5 DA B 17 -8.842 2.020 -1.098 1.00 26.12 O ATOM 87 C5 DA B 17 -8.558 2.683 0.094 1.00 25.41 C ATOM 88 C4 DA B 17 -7.407 3.619 -0.107 1.00 26.38 C ATOM 89 O4 DA B 17 -6.208 2.886 -0.440 1.00 24.41 O ATOM 90 C3 DA B 17 -7.600 4.631 -1.214 1.00 27.57 C ATOM 91 O3 DA B 17 -6.972 5.834 -0.764 1.00 29.89 O ATOM 92 C2 DA B 17 -6.902 3.980 -2.406 1.00 26.29 C ATOM 93 C1 DA B 17 -5.771 3.225 -1.781 1.00 23.13 C ATOM 94 N9 DA B 17 -5.444 1.986 -2.460 1.00 22.66 N ATOM 95 C8 DA B 17 -6.295 0.942 -2.750 1.00 23.38 C ATOM 96 N7 DA B 17 -5.700 -0.094 -3.288 1.00 20.62 N ATOM 97 C5 DA B 17 -4.344 0.242 -3.234 1.00 20.59 C ATOM 98 C6 DA B 17 -3.178 -0.447 -3.603 1.00 17.89 C ATOM 99 N6 DA B 17 -3.184 -1.685 -4.072 1.00 20.22 N ATOM 100 N1 DA B 17 -1.995 0.205 -3.497 1.00 19.61 N ATOM 101 C2 DA B 17 -1.992 1.465 -3.030 1.00 20.38 C ATOM 102 N3 DA B 17 -3.021 2.207 -2.621 1.00 20.80 N ATOM 103 C4 DA B 17 -4.182 1.540 -2.774 1.00 19.17 C TER ATOM 247 P DA D 17 -10.220 1.260 -1.207 1.00 27.94 P ATOM 248 OP1 DA D 17 -11.370 2.143 -0.856 1.00 34.83 O ATOM 249 OP2 DA D 17 -10.221 0.599 -2.553 1.00 31.17 O ATOM 250 O5 DA D 17 -8.842 2.020 -1.098 1.00 26.12 O ATOM 251 C5 DA D 17 -8.558 2.683 0.094 1.00 25.41 C ATOM 252 C4 DA D 17 -7.407 3.619 -0.107 1.00 26.38 C ATOM 253 O4 DA D 17 -6.208 2.886 -0.440 1.00 24.41 O ATOM 254 C3 DA D 17 -7.600 4.631 -1.214 1.00 27.57 C ATOM 255 O3 DA D 17 -6.972 5.834 -0.764 1.00 29.89 O ATOM 256 C2 DA D 17 -6.902 3.980 -2.406 1.00 26.29 C ATOM 257 C1 DA D 17 -5.771 3.225 -1.781 1.00 23.13 C ATOM 258 N9 DA D 17 -5.444 1.986 -2.460 1.00 22.66 N ATOM 259 C8 DA D 17 -6.295 0.942 -2.750 1.00 23.38 C ATOM 260 N7 DA D 17 -5.700 -0.094 -3.288 1.00 20.62 N ATOM 261 C5 DA D 17 -4.344 0.242 -3.234 1.00 20.59 C ATOM 262 C6 DA D 17 -3.178 -0.447 -3.603 1.00 17.89 C ATOM 263 N6 DA D 17 -3.184 -1.685 -4.072 1.00 20.22 N ATOM 264 N1 DA D 17 -1.995 0.205 -3.497 1.00 19.61 N ATOM 265 C2 DA D 17 -1.992 1.465 -3.030 1.00 20.38 C ATOM 266 N3 DA D 17 -3.021 2.207 -2.621 1.00 20.80 N ATOM 267 C4 DA D 17 -4.182 1.540 -2.774 1.00 19.17 C END """ def run_selected_tests(): """ Run selected tests 1) List in "tests" the names of the particular test you want to run 2) Comment out unittest.main() 3) Un-comment unittest.TextTestRunner().run(run_selected_tests()) """ tests = ['test_correct_transform_selection'] suite = unittest.TestSuite(list(map(TestSimpleAlignment,tests))) return suite if __name__=='__main__': # use for individual tests # unittest.TextTestRunner().run(run_selected_tests()) # Use to run all tests unittest.main(verbosity=0)