Test: linux.clang.integration.release_debug_no_symbols 「view this page in B3 βῆτα server」
Branch: master 「revision: №61997」
Test files: 「file-system-view」 「file-list-view」
Daemon: hojo-3     Started at: 2023-04-07 15:13:58     Run time: 1:30:10      State: failed

Failed sub-tests (click for more details):
carbohydrates cart_min_glycans database_md5 design_glycans features genkic_sugars glycan_anomers glycan_refinment glycan_relax glycomutagenesis glycosylation per_residue_solvent_exposure rosetta_scripts_jd3 simple_glycosylation simple_metrics_per_residue

Test Log

Sub-Tests Results

All sub-tests

AddConstraintsToCurrentConformationMover AlignPDBInfoToSequences AlterSpecDisruption AnchorFinder AnchoredDesign AnchoredPDBCreator BFactorSelector BuildPeptide CCD_loop_closure CCS_PARCS ConsensusLoopDesign ContactMolecularSurface DARC_electrostatics DARC_make_ray_files DARC_sampling_on_the_fly DARC_shapeonly DNA_methylation DumpTrajectoryEnergy DumpTrajectoryEnergy_packing Enzrevert_xml FilterReportAsPoseExtraScoresMover FlipChirality FloppyTail HDXEnergy HOW_TO_MAKE_TESTS HelixBendFilter InterfaceAnalyzer InterfaceAnalyzer_allscores InterfaceAnalyzer_bothpack InterfaceAnalyzer_ligand InterfaceAnalyzer_prepack InterfaceAnalyzer_resfile InterfaceAnalyzer_tracer InterfaceDdG KIC_refine KIC_vicinity KIC_with_fragments LayerDesign LayerDesign_symm LayerSelector LoopAnalyzer LoopLengthChange ModifyVariantTypeMover MutateResidue_selector N-terminal_acetylation OversaturatedHbondAcceptorFilter PDB_diagnostic PeptideCyclizeMover PeptideStubMover_prependRepeat PolarDesign2019 ProQ RBOut ReadResfile_with_selector RescorePDDF RescoreSAXS ResidueDisorder SID_ERMS_prediction SID_rescore SSElementSelector SecondaryStructureFilter SnugDock StrandCurvatureByLevels StrandHelixGeometryFilter ThreadingInputter TryDisulfPermutations UBQ_E2_thioester UBQ_E2_thioester_extra_bodies UBQ_E2_thioester_two_ubiquitins UBQ_Gp_CYD-CYD UBQ_Gp_LYX-Cterm UnsatSelector Werror_check abinitio abinitio_with_trRosetta add_constraints_to_current_conformation add_helix_sequence_constraints add_helix_sequence_constraints_advanced_setup add_job_pair_data angle_recovery_stats antibody_H3 antibody_H3_camelid antibody_cc antibody_designer antibody_designer_camelid antibody_designer_xml antibody_graft antibody_numbering_converter app_exception_handling assemble_domains_jd2 auto-drrafter_final_results auto-drrafter_setup_run_R1 auto-drrafter_setup_run_R2 auto-drrafter_setup_run_R3 autoNOE_rosetta autosetup_metals_centroid backbonegridsampler backbonegridsampler_multiresidue backbonegridsampler_nstruct_mode backrub backrub_interface_ddG backrub_pilot balancedKIC basic_gcn_tensorflow_test batch_relax beta_strand_homodimer bin_initialization bin_perturbation binselector binselector_probins broker broker_membrane bundlegridsampler bundlegridsampler_composition_energy bundlegridsampler_composition_energy_fract_range bundlegridsampler_copy_pitch bundlegridsampler_design bundlegridsampler_design_nstruct_mode bundlegridsampler_epsilon bundlegridsampler_multirepeat bundlegridsampler_z0_offset bundlegridsampler_z1_offset bundlereporter_filter burial_measure_centroid buried_area_filter buried_unsat_kinemage buried_unsat_voids_hbnet_design buried_unsat_voids_hbnet_design_symm c-term_conjugation calculate_sasa carbohydrates cart_min_glycans cartesianddg case_sensitive_filenames ccd_ends_graft_mover_rs central_class_modification centroid_disulfide_scores centroid_from_fullatom cl_complex_rescore classic_relax_1a19 cleanAlignment cluster cluster_alns cluster_calibur cluster_filter cmaes_minimizer coarse_rna_scoring code_template_tests_app code_template_tests_citations code_template_tests_src code_template_tests_unit coenzymes combine_silent composition_energy_layers constel constraints_metric contactMap control_flow_rs copy_rotamer_mover count_cycpep_sequences coupled_moves crankshaft_flip create_clash-based_repack_shell create_sequence_motif crossaln crosslinkermover_1_4_bbmb_asymm crosslinkermover_1_4_bbmb_c2_symmetry crosslinkermover_1_4_bbmb_s2_symm crosslinkermover_octahedral crosslinkermover_octahedral_s2_symm crosslinkermover_square_planar crosslinkermover_square_planar_d2_symm crosslinkermover_square_pyramidal crosslinkermover_tetrahedral_metal crosslinkermover_tetrahedral_metal_asp crosslinkermover_tetrahedral_metal_c2_symmetry crosslinkermover_tetrahedral_metal_d2_symmetry crosslinkermover_thioether crosslinkermover_tma crosslinkermover_tma_symm crosslinkermover_trigonal_planar crosslinkermover_trigonal_planar_c3_symm crosslinkermover_trigonal_pyramidal crosslinkermover_trigonal_pyramidal_c3_symm cs_rosetta_rna cst_info cstfile_to_theozyme_pdb custom_basetype_packer_palette cyclization cycpep_design_pipeline cycpep_rdkit_metric cycpep_rigid_body_permutation_mover cycpep_symmetry_filter d_workflow database_jd2_compact_io database_jd2_io database_md5 database_session_resource ddG_ensemble ddG_of_mutation ddG_scan ddG_sym density_denovo density_refine density_refine_symm density_tools design_glycans design_w_custom_palette-CAAs design_w_custom_palette-NCAAs design_w_custom_palette-RNA dgdp_aio dgdp_script distances disulfidize_beta_cys dna_interface_design dock_glycans dock_with_hotspot_place_simultaneously docking_distance_constraints docking_ensemble docking_ensemble_prepack docking_full_protocol docking_local_refine docking_local_refine_min docking_low_res docking_prepack docking_site_constraints doug_dock_design_min_mod2_cal_cal drrafter_error_estimation drrafter_run drrafter_setup drrafter_setup_build_missing drrafter_setup_protein_dock drrafter_setup_real_test_H drrafter_setup_real_test_H_no_init drrafter_setup_ribosome_test drrafter_setup_simple duplicate_header_guards energy_based_clustering_alpha_aa energy_based_clustering_alpha_aa_bin_analysis energy_based_clustering_alpha_aa_dihedral entropy_correction enumerative_sampling enzdes enzscore_filter_dimetal enzscore_filter_dimetal_sym enzscore_filter_ligand enzscore_filter_metal enzscore_filter_metal_sym erraser_minimize evolution exclusively_shared_jumps explicit_membrane extract_atomtree_diffs extract_pdbs farfar_mrna farnesyl fast_relax fast_relax_scripts favor_coupling_tensor favor_native_residue features features_database_schema features_parallel features_pdb features_pdb_mpi features_postgres features_scientific_benchmark fiber_diffraction fiber_diffraction_fad fit_helixparams fit_helixparams_a3b fit_helixparams_rms fix_alignment_to_match_pdb fixbb flexpepdock flexpepdock_abinitio fold_and_dock fold_cst_new fold_from_loops fragment_picker fragmentpicker_integration_demo fuzzy ga_ligand_dock ga_ligand_dock_amino_acid ga_ligand_dock_macrocycle gen_apo_grids gen_lig_grids generate_6Dloopclose genkic_bin_perturbing genkic_bin_sampling genkic_bin_setting genkic_dihedral_copying genkic_lowmemory_mode genkic_rama_filter genkic_ramaprepro_sampling genkic_sugars geometric_solvation glycan_anomers glycan_clash_check glycan_refinment glycan_relax glycan_sequon_scanner glycan_tree_relax glycomutagenesis glycopeptidedocking glycopeptidedocking_diglyco_long glycosylation grid_scores_features hbnet hbnet_asymm hbnet_energy hbnet_energy_rosettascripts_linear hbnet_energy_symm hbnet_use_input_rot hbonds hbonds_sp2 hbondstoresidue_selector hbs_design header_using_check helical_bundle helical_bundle_nonideal helical_bundle_predict helical_bundle_predict_psipred helical_bundle_predict_psipred_with_helix_globals helical_bundle_predict_sequence helical_bundle_predict_skipping_residues helix_from_sequence hierarchical_clustering homodimer_fnd_ref2015_memb hotspot_graft hotspot_hashing hotspot_stub_constraints hshash_utils hts_io hybridization hydrate hydrate_relax identify_cdr_clusters ig_dump include_cc_check interaction_graph_summary_metric interface_energy inv_kin_lig_loop_design iphold jd2test_PDBIO jd2test_PDBin_mmCIFout jd2test_PDBin_mmCIFout_extra_data_separate jd2test_mmCIFIO jd2test_mmCIFin_PDBout job_definition_script_vars jrelax jscore kinemage_grid_output kinematic_looprelax ld_converter ligand_database_io ligand_dock_7cpa ligand_dock_cholesterol ligand_dock_ensemble ligand_dock_grid ligand_dock_script ligand_motif_design ligand_motif_discovery ligand_motif_identification ligand_water_docking longest_continuous_polar_segment_filter loop_creation loop_grower_N_term_symm loop_hash loop_modeling make_and_perturb_bundle_multirepeat make_exemplar make_mainchain_potential make_mainchain_potential_symm make_mainchain_potential_symm_preproline make_rot_lib make_symmdef_file match_1c2t match_1n9l match_6cpa match_xml measure_lcaa_radii membrane_abinitio metal_setup metalloprotein_abrelax metalloprotein_broker metropolis_hastings mf_fixbb_des mf_fixbb_sc mf_flexbb_sc mg_modeler mg_modeler_lores mhc_epitope mhc_epitope_nmer_preload min_pack_min minimize_6Dloopclose minimize_with_elec_dens mirror_symm mixed_monte_carlo mm_params mmtfIO_score_test molfile_to_params molfile_to_params_polymer motif_dna_packer_design motif_extraction motif_score_filter mp_dock mp_dock_prepack mp_dock_setup mp_domain_assembly mp_domain_assembly_FtsQ mp_find_interface mp_interface_statistics mp_ligand_interface mp_loadtime mp_mutate_relax mp_mutate_repack mp_quick_relax mp_quick_relax_ref2015_memb mp_range_relax mp_relax mp_score_jd2 mp_span_ang_ref2015_memb mp_span_from_pdb mp_symdock mp_symmetry_load mp_transform mp_transform_optimize mp_vis_emb mpi_multistate_design mpi_simple_cycpep_predict mpi_simple_cycpep_predict_4level mpi_simple_cycpep_predict_computing_pnear_to_all mpil_find_pore_ahelical mpil_find_pore_bbarrel mpil_load_implicit_lipids mr_protocols multistage_rosetta_scripts multistage_rosetta_scripts_clustering multithreaded_fastdesign multithreaded_fixbb multithreaded_interaction_graph_accuracy multithreaded_interaction_graph_accuracy_symm multithreaded_packrotamersmover mutate ncaa_fixbb ncbb_packer_palette netcharge_design netcharge_design_symm next_generation_KIC noe_assignment non-canonical_connectivities nonideal_rtmin nucleobase_sample_around number_of_residuetypes oligourea_design oligourea_predict oop_create oop_design oop_dock_design orbitals output_schema pH_mode pepspec_anchor_dock peptiderive per_residue_energies per_residue_sc_sasa per_residue_solvent_exposure pertmin perturb_helical_bundle perturb_helical_bundle_copying_pitch perturb_helical_bundle_epsilon perturb_helical_bundle_setting perturb_helical_bundle_z_offset phiselector phosphonate phosphorylation place_simultaneously pmut_scan pna pna_base_pairs pocket_measure pocket_relax pocket_suggest_targets polyaramid_test_trivial pose_sewing posttranslationalmod_io ppi_v3_suiteA ppi_v3_suiteB ppi_v3_suiteC ppi_v3_suiteD ppi_v3_suiteE ppi_v3_suiteF ppi_v3_suiteG ppk protocol_metric pwsho pymol_cif r_pdb2top r_rmsf ralford_dump_rotamers rama_mutation_selector range_relax_w_cst rb_recces rdkit_metrics read_polymeric_components readin_dna_rna_protein real_virt_mover recces_turner recon_design recon_design_mpi referencepose_mutateresidue relax_w_allatom_cst remodel_disulfides_rosettascripts remodel_helical_repeat repack_with_elec_dens repeat_propagate repeat_propagate_v2 repeat_propagate_v3 repeat_relax replica_docking report_hbonds_for_plugin res_lipo_ref2015_memb residue_energy_breakdown resource_database_locator restype_converter rings rna_add_WC_stats rna_assemble rna_cluster rna_denovo rna_denovo_RNP_low_res rna_denovo_RNP_refine_native rna_denovo_base_pair_constraints rna_denovo_base_pair_setup rna_denovo_bps rna_denovo_bps_fixed_ends rna_denovo_bps_helix_ends rna_denovo_dna_bridge rna_denovo_fragment_homology_exclusion rna_denovo_grid_vdw rna_denovo_lariat rna_denovo_new_FT_2in_dens rna_denovo_new_FT_5P_j12_leadzyme rna_denovo_new_FT_RNP_2prot_dens rna_denovo_new_FT_rna_two_chains rna_denovo_new_libs rna_denovo_symm_hack rna_design rna_farfar_block_stack rna_farfar_noncanonical_hairpin rna_farfar_syn_chi_res rna_helix rna_minimize rna_minimize_6D_loop_close rna_motif rna_predict_chem_map rna_puzzle11_H2H3H4_run3_connectU40 rna_puzzle12_P5P6P7_DMS rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation rna_puzzle5_p2_GAAA_mini rna_puzzle6_U75G76A77_on_thread1 rna_puzzle6_j67_into_p6p7rigidbody_thread1 rna_ribosome_tether rna_score rna_screen_phosphates rna_suitename rnp_ddg_calc_mut rnp_ddg_calc_setup rnp_ddg_calc_wt rnp_ddg_finalize rnp_ddg_relax_command_1 rnp_ddg_relax_command_2 rnp_ddg_relax_finalize rnp_ddg_relax_setup rollmover rosetta_scripts_hbond_options rosetta_scripts_include rosetta_scripts_info rosetta_scripts_jd3 rosetta_scripts_loops rosetta_scripts_setup rosie_ligand_docking rotamer_probability rotamer_recovery rotamer_recovery_compare_two_structures rs_flexbbmoves rs_loophash sasa_metric_options score12_docking score_aln score_jd2 score_only_silence sdf_reader secondary_structure_output seed_ensemble_JD2_JI select_best_unique_ligand_poses selected_residue_count_metric sequence_profile_constraints sequence_recovery sequence_tolerance set_torsion shobuns silent2frag simple_cycpep_predict simple_cycpep_predict_1_4_bbmb simple_cycpep_predict_angle simple_cycpep_predict_anglelength simple_cycpep_predict_beta_thioether_lariat simple_cycpep_predict_bondangle_bondlength simple_cycpep_predict_cartesian simple_cycpep_predict_cispro simple_cycpep_predict_cterm_isopeptide_lariat simple_cycpep_predict_cterm_isopeptide_lariat_tailless simple_cycpep_predict_design simple_cycpep_predict_nmethyl simple_cycpep_predict_nterm_isopeptide_lariat simple_cycpep_predict_nterm_isopeptide_lariat_tailless simple_cycpep_predict_octahedral_metal simple_cycpep_predict_peptoid simple_cycpep_predict_setting simple_cycpep_predict_sidechain_isopeptide simple_cycpep_predict_sidechain_isopeptide_reverse simple_cycpep_predict_square_planar_metal simple_cycpep_predict_square_pyramidal_metal simple_cycpep_predict_symm_gly simple_cycpep_predict_symmetric_sampling simple_cycpep_predict_tbmb simple_cycpep_predict_terminal_disulfide simple_cycpep_predict_terminal_disulfide_internal_permutations simple_cycpep_predict_terminal_disulfide_tails simple_cycpep_predict_terminal_disulfide_tails_2 simple_cycpep_predict_tetrahedral_metal simple_cycpep_predict_tetrahedral_metal_asp simple_cycpep_predict_thioether_cis_sampling simple_cycpep_predict_thioether_lariat simple_cycpep_predict_tma simple_cycpep_predict_trigonal_planar_metal simple_cycpep_predict_trigonal_pyramidal_metal simple_dna_test simple_glycosylation simple_grafting_movers simple_hbondstoatom simple_metric_cache simple_metric_features simple_metric_filter simple_metrics simple_metrics_in_protocols simple_metrics_per_residue site_constraint small_molecule_lattice_dock smallmover_resselector smart_annealer splice_in_4loops_longer splice_in_4loops_shorter splice_out_H1_H2_longer splice_out_H1_H2_same splice_out_H1_H2_shorter splice_out_H3_longer splice_out_H3_same splice_out_H3_shorter splice_out_L1_L2_longer splice_out_L1_L2_same splice_out_L1_L2_shorter splice_out_L3_longer splice_out_L3_same splice_out_L3_shorter startfrom_file stepwise_lores stored_residue_subset struc_set_fragment_picker super_aln supercharge surface_docking swa_protein_CCDclose swa_protein_build_at_Cterminus swa_protein_build_at_Nterminus swa_protein_cluster swa_protein_combine_loops swa_protein_loop_sampler swa_protein_prepack swa_rna_erraser swa_rna_gagu_01_append swa_rna_gagu_02_prepend swa_rna_gagu_03_append_to_silent swa_rna_gagu_04_clustering swa_rna_gagu_05_prepend_to_5primeterminus swa_rna_gagu_06_append_to_3primeterminus swa_rna_gagu_07_prepend_dinucleotide swa_rna_gagu_08_append_dinucleotide swa_rna_gagu_09_sample_virtual_ribose swa_rna_gagu_10_prepend_and_ccd_close swa_rna_gagu_11_append_and_ccd_close swa_rna_gagu_12_helix_addition swa_rna_gagu_13_chunk_combination_and_closure swa_rna_gagu_14_combine_long_loop_filtering swa_rna_gagu_15_combine_long_loop_sampling swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide swa_rna_gagu_17_append_floating_base swa_rna_gagu_18_rebuild_bulge swa_rna_gagu_19_prepend_floating_base_by_jump swa_rna_gagu_20_append_floating_base_by_jump swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump swa_rna_gagu_22_prepend_and_kic_close swa_rna_gagu_23_append_and_kic_close swa_rna_loop_clusterer swa_rna_loop_sampler sweep_respair_energies swm_add_rosettascripts swm_beta_peptide_loop swm_build_full_model swm_dna_bridge swm_dna_loop swm_general_polymer_sampler swm_l_rna swm_protein_CCDmove swm_protein_from_scratch swm_protein_loop_sampler swm_protein_move_inside_coiledcoil_by_bond swm_protein_move_inside_helix_by_bond swm_protein_preminimize swm_rna_base_pair_constraints swm_rna_checkpoint_partition swm_rna_fourwayjunction swm_rna_loop_design swm_rna_move_align_dock swm_rna_move_inside_helix_by_bond swm_rna_move_inside_helix_by_jump swm_rna_move_two_strands swm_rna_nickedhelix swm_rna_protonated_adenosine swm_rna_singleloop swm_rna_srl_triplet symm_disulfidize symm_rotamer_boltzmann symmetric_cycpep_align_and_symmetrize symmetric_docking symmetrical_residue_selector symmetry_data_resource symmetry_multicomponent target_clash task_selector tcrmodel template_features tensorflow_connection_test tensorflow_manager tensorflow_simple_model_load_and_evaluate test1_benchmark test_computed_saxs_spectrum test_d_l_readin test_degreaser test_energy_method_options test_idealize test_rosetta_thread_manager_advanced_API test_rosetta_thread_manager_basic_API thermal_sampler thread_local_tracers_check threefold_symm_peptide_design threefoldlinkermover_tbmb threefoldlinkermover_tbmb_symmetric tna_base_pairs torsion_restricted_sampling trRosetta trRosettaConstraintGenerator trRosettaConstraintGenerator_rosettascripts trRosettaProtocolMover trRosettaProtocolMover_rosettascripts trRosettaProtocolMover_rosettascripts_diskwrite trRosettaProtocolMover_rosettascripts_diskwrite_only trRosetta_test_predict trRosetta_test_predict_ubiquitin trRosetta_test_predict_ubiquitin_cst_file_write trRosetta_test_predict_ubiquitin_cst_file_write_only trRosetta_test_predict_ubiquitin_init_by_bins unfolded_state_energy_calc validate_database vancomycin vip voids_penalty_energy_design voids_penalty_energy_design_symmetry write_mol_file zinc_heterodimer zinc_homodimer_design zinc_homodimer_setup

JSON output

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"passed" }, "AnchoredPDBCreator": { "log": "", "state": "passed" }, "BFactorSelector": { "log": "", "state": "passed" }, "BuildPeptide": { "log": "", "state": "passed" }, "CCD_loop_closure": { "log": "", "state": "passed" }, "CCS_PARCS": { "log": "", "state": "passed" }, "ConsensusLoopDesign": { "log": "", "state": "passed" }, "ContactMolecularSurface": { "log": "", "state": "passed" }, "DARC_electrostatics": { "log": "", "state": "passed" }, "DARC_make_ray_files": { "log": "", "state": "passed" }, "DARC_sampling_on_the_fly": { "log": "", "state": "passed" }, "DARC_shapeonly": { "log": "", "state": "passed" }, "DNA_methylation": { "log": "", "state": "passed" }, "DumpTrajectoryEnergy": { "log": "", "state": "passed" }, "DumpTrajectoryEnergy_packing": { "log": "", "state": "passed" }, "Enzrevert_xml": { "log": "", "state": "passed" }, "FilterReportAsPoseExtraScoresMover": { "log": "", "state": "passed" }, "FlipChirality": { "log": "", "state": "passed" }, "FloppyTail": { "log": "", 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"state": "passed" }, "LoopLengthChange": { "log": "", "state": "passed" }, "ModifyVariantTypeMover": { "log": "", "state": "passed" }, "MutateResidue_selector": { "log": "", "state": "passed" }, "N-terminal_acetylation": { "log": "", "state": "passed" }, "OversaturatedHbondAcceptorFilter": { "log": "", "state": "passed" }, "PDB_diagnostic": { "log": "", "state": "passed" }, "PeptideCyclizeMover": { "log": "", "state": "passed" }, "PeptideStubMover_prependRepeat": { "log": "", "state": "passed" }, "PolarDesign2019": { "log": "", "state": "passed" }, "ProQ": { "log": "", "state": "passed" }, "RBOut": { "log": "", "state": "passed" }, "ReadResfile_with_selector": { "log": "", "state": "passed" }, "RescorePDDF": { "log": "", "state": "passed" }, "RescoreSAXS": { "log": "", "state": "passed" }, "ResidueDisorder": { "log": "", "state": "passed" }, "SID_ERMS_prediction": { "log": "", "state": "passed" }, "SID_rescore": { "log": "", "state": "passed" }, "SSElementSelector": { "log": "", "state": "passed" }, "SecondaryStructureFilter": { "log": "", "state": "passed" }, "SnugDock": { "log": "", "state": "passed" }, "StrandCurvatureByLevels": { "log": "", "state": "passed" }, "StrandHelixGeometryFilter": { "log": "", "state": "passed" }, "ThreadingInputter": { "log": "", "state": "passed" }, "TryDisulfPermutations": { "log": "", "state": "passed" }, "UBQ_E2_thioester": { "log": "", "state": "passed" }, "UBQ_E2_thioester_extra_bodies": { "log": "", "state": "passed" }, "UBQ_E2_thioester_two_ubiquitins": { "log": "", "state": "passed" }, "UBQ_Gp_CYD-CYD": { "log": "", "state": "passed" }, "UBQ_Gp_LYX-Cterm": { "log": "", "state": "passed" }, "UnsatSelector": { "log": "", "state": "passed" }, "Werror_check": { "log": "", "state": "passed" }, "abinitio": { "log": "", "state": "passed" }, "abinitio_with_trRosetta": { "log": "", "state": "passed" }, "add_constraints_to_current_conformation": { "log": "", "state": "passed" }, "add_helix_sequence_constraints": { "log": "", "state": "passed" }, "add_helix_sequence_constraints_advanced_setup": { "log": "", "state": "passed" }, "add_job_pair_data": { "log": "", "state": "passed" }, "angle_recovery_stats": { "log": "", "state": "passed" }, "antibody_H3": { "log": "", "state": "passed" }, "antibody_H3_camelid": { "log": "", "state": "passed" }, "antibody_cc": { "log": "", "state": "passed" }, "antibody_designer": { "log": "", "state": "passed" }, "antibody_designer_camelid": { "log": "", "state": "passed" }, "antibody_designer_xml": { "log": "", "state": "passed" }, "antibody_graft": { "log": "", "state": "passed" }, "antibody_numbering_converter": { "log": "", "state": "passed" }, "app_exception_handling": { "log": "", "state": "passed" }, "assemble_domains_jd2": { "log": "", "state": "passed" }, "auto-drrafter_final_results": { "log": "", "state": "passed" }, "auto-drrafter_setup_run_R1": { "log": "", "state": "passed" }, "auto-drrafter_setup_run_R2": { "log": "", "state": "passed" }, "auto-drrafter_setup_run_R3": { "log": "", "state": "passed" }, "autoNOE_rosetta": { "log": "", "state": "passed" }, "autosetup_metals_centroid": { "log": "", "state": "passed" }, "backbonegridsampler": { "log": "", "state": "passed" }, "backbonegridsampler_multiresidue": { "log": "", "state": "passed" }, "backbonegridsampler_nstruct_mode": { "log": "", "state": "passed" }, "backrub": { "log": "", "state": "passed" }, "backrub_interface_ddG": { "log": "", "state": "passed" }, "backrub_pilot": { "log": "", "state": "passed" }, "balancedKIC": { "log": "", "state": "passed" }, "basic_gcn_tensorflow_test": { "log": "", "state": "passed" }, "batch_relax": { "log": "", "state": "passed" }, "beta_strand_homodimer": { "log": "", "state": "passed" }, "bin_initialization": { "log": "", "state": "passed" }, "bin_perturbation": { "log": "", "state": "passed" }, "binselector": { "log": "", "state": "passed" }, "binselector_probins": { "log": "", "state": "passed" }, "broker": { "log": "", "state": "passed" }, "broker_membrane": { "log": "", "state": "passed" }, "bundlegridsampler": { "log": "", "state": "passed" }, "bundlegridsampler_composition_energy": { "log": "", "state": "passed" }, "bundlegridsampler_composition_energy_fract_range": { "log": "", "state": "passed" }, "bundlegridsampler_copy_pitch": { "log": "", "state": "passed" }, "bundlegridsampler_design": { "log": "", "state": "passed" }, "bundlegridsampler_design_nstruct_mode": { "log": "", "state": "passed" }, "bundlegridsampler_epsilon": { "log": "", "state": "passed" }, "bundlegridsampler_multirepeat": { "log": "", "state": "passed" }, "bundlegridsampler_z0_offset": { "log": "", "state": "passed" }, "bundlegridsampler_z1_offset": { "log": "", "state": "passed" }, "bundlereporter_filter": { "log": "", "state": "passed" }, "burial_measure_centroid": { "log": "", "state": "passed" }, "buried_area_filter": { "log": "", "state": "passed" }, "buried_unsat_kinemage": { "log": "", "state": "passed" }, "buried_unsat_voids_hbnet_design": { "log": "", "state": "passed" }, "buried_unsat_voids_hbnet_design_symm": { "log": "", "state": "passed" }, "c-term_conjugation": { "log": "", "state": "passed" }, "calculate_sasa": { "log": "", "state": "passed" }, "carbohydrates": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/carbohydrates/info.log and /home/benchmark/working_dir/master:61997/carbohydrates/info.log differ\r\nFiles /home/benchmark/working_dir/master:61996/carbohydrates/output/ANASAZZZZZZZZZZZZZZ.pdb and /home/benchmark/working_dir/master:61997/carbohydrates/output/ANASAZZZZZZZZZZZZZZ.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/carbohydrates/output/N-linked_14-mer_glycan.pdb and /home/benchmark/working_dir/master:61997/carbohydrates/output/N-linked_14-mer_glycan.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/carbohydrates/scoring.log and /home/benchmark/working_dir/master:61997/carbohydrates/scoring.log differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/carbohydrates/info.log /home/benchmark/working_dir/master:61997/carbohydrates/info.log\r\n3158c3158\r\n< Side-chain atoms: CB CG OD1 ND2 2HD2 1HB 2HB 1HD2\r\n---\r\n> Side-chain atoms: CB CG OD1 ND2 1HD2 1HB 2HB 2HD2\r\n3193c3193\r\n< Atom 9: 2HD2 (virtual)\r\n---\r\n> Atom 9: 1HD2 (virtual)\r\n3213c3213\r\n< Atom 14: 1HD2 (H)\r\n---\r\n> Atom 14: 2HD2 (H)\r\n3215c3215\r\n< Charge: partial: 0.223296; formal: 0\r\n---\r\n> Charge: partial: 0.20934; formal: 0\r\n3226c3226\r\n< 2HD2: -7.23274, -0.712278, -7.60774 (virtual)\r\n---\r\n> 1HD2: -6.52964, -2.22328, -8.07936 (virtual)\r\n3231c3231\r\n< 1HD2: -6.52964, -2.22328, -8.07936\r\n---\r\n> 2HD2: -7.23274, -0.712278, -7.60774\r\n9253c9253\r\n< Side-chain atoms: CB CG OD1 ND2 2HD2 1HB 2HB 1HD2\r\n---\r\n> Side-chain atoms: CB CG OD1 ND2 1HD2 1HB 2HB 2HD2\r\n9288c9288\r\n< Atom 9: 2HD2 (virtual)\r\n---\r\n> Atom 9: 1HD2 (virtual)\r\n9308c9308\r\n< Atom 14: 1HD2 (H)\r\n---\r\n> Atom 14: 2HD2 (H)\r\n9310c9310\r\n< Charge: partial: 0.223296; formal: 0\r\n---\r\n> Charge: partial: 0.20934; formal: 0\r\n9321c9321\r\n< 2HD2: 5.7046, 2.69266, -1.03142 (virtual)\r\n---\r\n> 1HD2: 5.29776, 2.23251, 0.588038 (virtual)\r\n9326c9326\r\n< 1HD2: 5.29776, 2.23251, 0.588038\r\n---\r\n> 2HD2: 5.7046, 2.69266, -1.03142\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/carbohydrates/output/ANASAZZZZZZZZZZZZZZ.pdb /home/benchmark/working_dir/master:61997/carbohydrates/output/ANASAZZZZZZZZZZZZZZ.pdb\r\n62c62\r\n< ATOM 25 1HD2 ASN A 2 5.298 2.233 0.588 1.00 0.00 H \r\n---\r\n> ATOM 25 2HD2 ASN A 2 5.705 2.693 -1.031 1.00 0.00 H \r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/carbohydrates/output/N-linked_14-mer_glycan.pdb /home/benchmark/working_dir/master:61997/carbohydrates/output/N-linked_14-mer_glycan.pdb\r\n62c62\r\n< ATOM 25 1HD2 ASN A 2 -6.530 -2.223 -8.079 1.00 0.00 H \r\n---\r\n> ATOM 25 2HD2 ASN A 2 -7.233 -0.712 -7.608 1.00 0.00 H \r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/carbohydrates/scoring.log /home/benchmark/working_dir/master:61997/carbohydrates/scoring.log\r\n122c122\r\n< Phi/Psi: -90/179.925 Total Score: 254.641 Sugar BB Score (res 6): 1.02088\r\n---\r\n> Phi/Psi: -90/179.925 Total Score: 253.227 Sugar BB Score (res 6): 1.02088\r\n124c124\r\n< Phi/Psi: -89.9987/179.925 Total Score: 254.618 Sugar BB Score (res 6): 1.0208\r\n---\r\n> Phi/Psi: -89.9987/179.925 Total Score: 253.204 Sugar BB Score (res 6): 1.0208\r\n", "state": "failed" }, "cart_min_glycans": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/cart_min_glycans/cart_branch_score.sc and /home/benchmark/working_dir/master:61997/cart_min_glycans/cart_branch_score.sc differ\r\nFiles /home/benchmark/working_dir/master:61996/cart_min_glycans/cart_branch_two_glycans_0001.pdb and /home/benchmark/working_dir/master:61997/cart_min_glycans/cart_branch_two_glycans_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/cart_min_glycans/info.log and /home/benchmark/working_dir/master:61997/cart_min_glycans/info.log differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/cart_min_glycans/cart_branch_score.sc /home/benchmark/working_dir/master:61997/cart_min_glycans/cart_branch_score.sc\r\n3,4c3,4\r\n< SCORE: 49693.160 49327.752 -2.674 -814.040 266.575 -120.629 4.174 243.296 44.182 177.069 522.446 -5.880 -37.118 -5.761 -14.370 -24.979 34.767 -30.544 71.803 46.815 10.263 0.013 cart_branch_two_glycans_0001\r\n< SCORE: 49693.437 49327.569 -2.674 -813.974 266.575 -120.629 4.173 243.225 44.201 177.345 522.394 -5.880 -37.118 -5.761 -14.370 -24.748 34.767 -30.544 71.803 46.815 10.256 0.013 cart_branch_two_glycans_0001\r\n---\r\n> SCORE: 49689.734 49327.752 -2.674 -813.916 266.575 -121.627 4.177 243.528 44.182 173.520 522.446 -5.035 -37.118 -5.761 -14.370 -25.062 34.767 -30.544 71.803 46.815 10.263 0.013 cart_branch_two_glycans_0001\r\n> SCORE: 49690.012 49327.569 -2.674 -813.849 266.575 -121.627 4.177 243.457 44.201 173.796 522.394 -5.035 -37.118 -5.761 -14.370 -24.831 34.767 -30.544 71.803 46.815 10.256 0.013 cart_branch_two_glycans_0001\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/cart_min_glycans/cart_branch_two_glycans_0001.pdb /home/benchmark/working_dir/master:61997/cart_min_glycans/cart_branch_two_glycans_0001.pdb\r\n2371c2371\r\n< ATOM 2331 1HD2 ASN C 572 -18.486 13.380 -84.290 1.00 0.00 H \r\n---\r\n> ATOM 2331 2HD2 ASN C 572 -19.832 14.147 -83.516 1.00 0.00 H \r\n2408c2408\r\n< ATOM 2368 1HD2 ASN C 575 -20.869 8.723 -96.755 1.00 0.00 H \r\n---\r\n> ATOM 2368 2HD2 ASN C 575 -20.177 9.520 -95.388 1.00 0.00 H \r\n3190c3190\r\n< pose -813.974 177.345 522.394 4.17333 243.225 44.2009 -24.7477 -120.629 -14.3704 -37.1182 -5.87956 -5.76135 -2.67381 34.7675 266.575 -30.5441 0.01254 46.8151 10.2557 71.8035 49327.6 49693.4\r\n---\r\n> pose -813.849 173.796 522.394 4.17653 243.457 44.2009 -24.8305 -121.627 -14.3704 -37.1182 -5.03502 -5.76135 -2.67381 34.7675 266.575 -30.5441 0.01254 46.8151 10.2557 71.8035 49327.6 49690\r\n3337,3343c3337,3343\r\n< GLY_147 -0.80588 0.30812 1.01604 9e-05 0 0 -0.09261 0.54099 0 0 0 0 0 0.16439 0 -1.51463 0 0.79816 0 0.16185 3.13003 3.70654\r\n< ASN:N-glycosylated_148 -3.41337 25.6225 4.01115 0.01427 0.20115 0.95306 0.1008 0.11026 0 0 -0.26476 0 0 0.3185 0 -0.9714 0 -1.34026 0 0.16869 5.74598 31.2565\r\n< ASP_149 -2.74055 0.12659 4.15784 0.00481 0.0177 0.9547 -0.24909 -0.71706 0 0 0 0 0 1.11121 5.59918 -0.15644 0 -2.14574 0 -0.02605 4.48642 10.4235\r\n< ASP_150 -3.16712 0.76597 3.09973 0.00621 0.0278 0.6965 -0.45205 0.70337 0 0 0 0 0 0.86767 2.80656 -0.36374 0 -2.14574 0 -0.28895 4.55022 7.10642\r\n< ASN:N-glycosylated_151 -4.41183 1.92277 5.32735 0.02124 0.30547 0.87991 -0.44771 -0.26003 0 0 -0.1599 0 0 0.26842 0 0.03087 0 -1.34026 0 -0.38184 6.66093 8.41538\r\n< ASP_152 -5.33524 0.77538 5.98609 0.00609 0.03534 0.3572 -0.11315 -1.0752 0 0 0 0 0 -0.05556 2.06188 -0.48023 0 -2.14574 0 -0.30852 4.07424 3.78257\r\n< THR_153 -4.66417 0.52461 3.66975 0.01304 0.38182 0.07552 -0.36294 -0.49643 0 0 0 0 0 -0.00419 0.41899 0.34036 0 1.15175 0 0.93074 4.09749 6.07635\r\n---\r\n> GLY_147 -0.80693 0.30812 1.01604 9e-05 0 0 -0.09261 0.47012 0 0 0 0 0 0.16439 0 -1.51463 0 0.79816 0 0.16185 3.13003 3.63463\r\n> ASN:N-glycosylated_148 -3.364 24.8417 4.01115 0.0143 0.2013 0.95306 -0.00852 -0.14798 0 0 -0.00239 0 0 0.3185 0 -0.9714 0 -1.34026 0 0.16869 5.74598 30.4202\r\n> ASP_149 -2.74067 0.12659 4.15784 0.00481 0.0177 0.9547 -0.24909 -0.71706 0 0 0 0 0 1.11121 5.59918 -0.15644 0 -2.14574 0 -0.02605 4.48642 10.4234\r\n> ASP_150 -3.16959 0.76597 3.09973 0.00621 0.0278 0.6965 -0.44862 0.65583 0 0 0 0 0 0.86767 2.80656 -0.36374 0 -2.14574 0 -0.28895 4.55022 7.05984\r\n> ASN:N-glycosylated_151 -4.3987 0.92881 5.32735 0.0244 0.53691 0.87991 -0.3798 -0.50072 0 0 0 0 0 0.26842 0 0.03087 0 -1.34026 0 -0.38184 6.66093 7.65627\r\n> ASP_152 -5.3404 0.77538 5.98609 0.00609 0.03534 0.3572 -0.11315 -1.13472 0 0 0 0 0 -0.05556 2.06188 -0.48023 0 -2.14574 0 -0.30852 4.07424 3.71788\r\n> THR_153 -4.66485 0.52461 3.66975 0.01304 0.38182 0.07552 -0.36294 -0.46513 0 0 0 0 0 -0.00419 0.41899 0.34036 0 1.15175 0 0.93074 4.09749 6.10697\r\n3351,3352c3351,3352\r\n< ->4)-beta-D-Glcp:2-AcNH_161 -4.53487 2.2226 3.99865 0.04697 0.5798 1.06015 -0.61313 -0.14615 0 0 -0.1599 0 0 0 0 0 0 0 0.24967 0 20.4473 23.1511\r\n< ->4)-beta-D-Glcp:2-AcNH_162 -3.63476 1.40932 3.99233 0.21241 13.9258 0.79155 -0.25212 0.09877 0 0 0 0 0 0 0 0 0 0 0.17604 0 37.8117 54.5311\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_161 -4.51344 1.22864 3.99865 0.04697 0.5798 1.06015 -0.54865 -0.3135 0 0 0 0 0 0 0 0 0 0 0.24967 0 20.4473 22.2356\r\n> ->4)-beta-D-Glcp:2-AcNH_162 -3.63468 1.40932 3.99233 0.21241 13.9258 0.79155 -0.25212 0.09877 0 0 0 0 0 0 0 0 0 0 0.17604 0 37.8117 54.5312\r\n3358,3359c3358,3359\r\n< ->4)-beta-D-Glcp:2-AcNH_168 -6.0932 26.4667 6.38062 1.90727 195.124 1.13867 -0.03328 0.44545 0 0 -0.26476 0 0 0 0 0 0 0 4.12903 0 26.0888 255.29\r\n< ->4)-beta-D-Glcp:2-AcNH_169 -3.49959 1.69708 4.04965 0.0477 0.59504 1.00365 -0.21663 0.06924 0 0 0 0 0 0 0 0 0 0 0.22752 0 43.7528 47.7265\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_168 -6.04284 25.6859 6.38062 1.90727 195.124 1.13867 -0.14261 0.26051 0 0 -0.00239 0 0 0 0 0 0 0 4.12903 0 26.0888 254.527\r\n> ->4)-beta-D-Glcp:2-AcNH_169 -3.49948 1.69708 4.04965 0.0477 0.59504 1.00365 -0.21663 0.06924 0 0 0 0 0 0 0 0 0 0 0.22752 0 43.7528 47.7266\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/cart_min_glycans/info.log /home/benchmark/working_dir/master:61997/cart_min_glycans/info.log\r\n285d284\r\n< core.energy_methods.CartesianBondedEnergy: Adding undefined angle ASN: 2HD2,ND2,C1 to DB with theta0 = 2.09415 , Ktheta = 80\r\n286a286\r\n> core.energy_methods.CartesianBondedEnergy: Adding undefined angle ASN: 2HD2,ND2,C1 to DB with theta0 = 2.09415 , Ktheta = 80\r\n407,408c407,408\r\n< protocols.relax.FastRelax: CMD: repeat 49887 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 49887 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 49883.6 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 49883.6 0 0 0.55\r\n414c414\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 49718.5 0 0 0.02805\r\n---\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49718.4 0 0 0.02805\r\n421,423c421,423\r\n< protocols.relax.FastRelax: CMD: min 49525.5 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 49525.5 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 49563.7 0 0 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: min 49525.4 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 49525.4 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49562.9 0 0 0.14575\r\n427,428c427,428\r\n< protocols.relax.FastRelax: CMD: repack 49563.7 0 0 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 49566.4 0 0 0.154\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 49562.9 0 0 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49565.5 0 0 0.154\r\n435,437c435,437\r\n< protocols.relax.FastRelax: CMD: min 49565.5 0 0 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 49565.5 0 0 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 49615.1 0 0 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: min 49564.7 0 0 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 49564.7 0 0 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49613.3 0 0 0.30745\r\n441,442c441,442\r\n< protocols.relax.FastRelax: CMD: repack 49615.1 0 0 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 49619 0 0 0.31955\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 49613.3 0 0 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49617.1 0 0 0.31955\r\n449,451c449,451\r\n< protocols.relax.FastRelax: CMD: min 49618.9 0 0 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 49618.9 0 0 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 49693.2 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: min 49617 0 0 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 49617 0 0 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49689.8 0 0 0.55\r\n455c455\r\n< protocols.relax.FastRelax: CMD: repack 49693.2 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 49689.8 0 0 0.55\r\n462,465c462,465\r\n< protocols.relax.FastRelax: CMD: min 49693.2 0 0 0.55\r\n< protocols.relax.FastRelax: MRP: 0 49693.2 49693.2 0 0 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 49693.2 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 49693.2 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: min 49689.7 0 0 0.55\r\n> protocols.relax.FastRelax: MRP: 0 49689.7 49689.7 0 0 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 49689.7 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 49689.7 0 0 0.55\r\n512,513c512,513\r\n< protocols.relax.FastRelax: CMD: repeat 49887 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 49887 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repeat 49883.6 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 49883.6 0 0 0.55\r\n519c519\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 49718.5 0 0 0.02805\r\n---\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49718.4 0 0 0.02805\r\n526,528c526,528\r\n< protocols.relax.FastRelax: CMD: min 49525.1 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 49525.1 0 0 0.02805\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 49563.3 0 0 0.14575\r\n---\r\n> protocols.relax.FastRelax: CMD: min 49525 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 49525 0 0 0.02805\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49562.5 0 0 0.14575\r\n532,533c532,533\r\n< protocols.relax.FastRelax: CMD: repack 49563.3 0 0 0.14575\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 49566 0 0 0.154\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 49562.5 0 0 0.14575\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49565.1 0 0 0.154\r\n540,542c540,542\r\n< protocols.relax.FastRelax: CMD: min 49566 0 0 0.154\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 49566 0 0 0.154\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 49615.8 0 0 0.30745\r\n---\r\n> protocols.relax.FastRelax: CMD: min 49565.1 0 0 0.154\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 49565.1 0 0 0.154\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49613.9 0 0 0.30745\r\n546,547c546,547\r\n< protocols.relax.FastRelax: CMD: repack 49615.8 0 0 0.30745\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 49619.7 0 0 0.31955\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 49613.9 0 0 0.30745\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49617.8 0 0 0.31955\r\n554,556c554,556\r\n< protocols.relax.FastRelax: CMD: min 49619.1 0 0 0.31955\r\n< protocols.relax.FastRelax: CMD: coord_cst_weight 49619.1 0 0 0.31955\r\n< protocols.relax.FastRelax: CMD: scale:fa_rep 49693.5 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: min 49617.2 0 0 0.31955\r\n> protocols.relax.FastRelax: CMD: coord_cst_weight 49617.2 0 0 0.31955\r\n> protocols.relax.FastRelax: CMD: scale:fa_rep 49690 0 0 0.55\r\n560c560\r\n< protocols.relax.FastRelax: CMD: repack 49693.5 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: repack 49690 0 0 0.55\r\n567,570c567,570\r\n< protocols.relax.FastRelax: CMD: min 49693.4 0 0 0.55\r\n< protocols.relax.FastRelax: MRP: 0 49693.4 49693.4 0 0 \r\n< protocols.relax.FastRelax: CMD: accept_to_best 49693.4 0 0 0.55\r\n< protocols.relax.FastRelax: CMD: endrepeat 49693.4 0 0 0.55\r\n---\r\n> protocols.relax.FastRelax: CMD: min 49690 0 0 0.55\r\n> protocols.relax.FastRelax: MRP: 0 49690 49690 0 0 \r\n> protocols.relax.FastRelax: CMD: accept_to_best 49690 0 0 0.55\r\n> protocols.relax.FastRelax: CMD: endrepeat 49690 0 0 0.55\r\n", "state": "failed" }, "cartesianddg": { "log": "", "state": "passed" }, "case_sensitive_filenames": { "log": "", "state": "passed" }, "ccd_ends_graft_mover_rs": { "log": "", "state": "passed" }, "central_class_modification": { "log": "", "state": "passed" }, "centroid_disulfide_scores": { "log": "", "state": "passed" }, "centroid_from_fullatom": { "log": "", "state": "passed" }, "cl_complex_rescore": { "log": "", "state": "passed" }, "classic_relax_1a19": { "log": "", "state": "passed" }, "cleanAlignment": { "log": "", "state": "passed" }, "cluster": { "log": "", "state": "passed" }, "cluster_alns": { "log": "", "state": "passed" }, "cluster_calibur": { "log": "", "state": "passed" }, "cluster_filter": { "log": "", "state": "passed" }, "cmaes_minimizer": { "log": "", "state": "passed" }, "coarse_rna_scoring": { "log": "", "state": "passed" }, "code_template_tests_app": { "log": "", "state": "passed" }, "code_template_tests_citations": { "log": "", "state": "passed" }, "code_template_tests_src": { "log": "", "state": "passed" }, "code_template_tests_unit": { "log": "", "state": "passed" }, "coenzymes": { "log": "", "state": "passed" }, "combine_silent": { "log": "", "state": "passed" }, "composition_energy_layers": { "log": "", "state": "passed" }, "constel": { "log": "", "state": "passed" }, "constraints_metric": { "log": "", "state": "passed" }, "contactMap": { "log": "", "state": "passed" }, "control_flow_rs": { "log": "", "state": "passed" }, "copy_rotamer_mover": { "log": "", "state": "passed" }, "count_cycpep_sequences": { "log": "", "state": "passed" }, "coupled_moves": { "log": "", "state": "passed" }, "crankshaft_flip": { "log": "", "state": "passed" }, "create_clash-based_repack_shell": { "log": "", "state": "passed" }, "create_sequence_motif": { "log": "", "state": "passed" }, "crossaln": { "log": "", "state": "passed" }, "crosslinkermover_1_4_bbmb_asymm": { "log": "", "state": "passed" }, "crosslinkermover_1_4_bbmb_c2_symmetry": { "log": "", "state": "passed" }, "crosslinkermover_1_4_bbmb_s2_symm": { "log": "", "state": "passed" }, "crosslinkermover_octahedral": { "log": "", "state": "passed" }, "crosslinkermover_octahedral_s2_symm": { "log": "", "state": "passed" }, "crosslinkermover_square_planar": { "log": "", "state": "passed" }, "crosslinkermover_square_planar_d2_symm": { "log": "", "state": "passed" }, "crosslinkermover_square_pyramidal": { "log": "", "state": "passed" }, "crosslinkermover_tetrahedral_metal": { "log": "", "state": "passed" }, "crosslinkermover_tetrahedral_metal_asp": { "log": "", "state": "passed" }, "crosslinkermover_tetrahedral_metal_c2_symmetry": { "log": "", "state": "passed" }, "crosslinkermover_tetrahedral_metal_d2_symmetry": { "log": "", "state": "passed" }, "crosslinkermover_thioether": { "log": "", "state": "passed" }, "crosslinkermover_tma": { "log": "", "state": "passed" }, "crosslinkermover_tma_symm": { "log": "", "state": "passed" }, "crosslinkermover_trigonal_planar": { "log": "", "state": "passed" }, "crosslinkermover_trigonal_planar_c3_symm": { "log": "", "state": "passed" }, "crosslinkermover_trigonal_pyramidal": { "log": "", "state": "passed" }, "crosslinkermover_trigonal_pyramidal_c3_symm": { "log": "", "state": "passed" }, "cs_rosetta_rna": { "log": "", "state": "passed" }, "cst_info": { "log": "", "state": "passed" }, "cstfile_to_theozyme_pdb": { "log": "", "state": "passed" }, "custom_basetype_packer_palette": { "log": "", "state": "passed" }, "cyclization": { "log": "", "state": "passed" }, "cycpep_design_pipeline": { "log": "", "state": "passed" }, "cycpep_rdkit_metric": { "log": "", "state": "passed" }, "cycpep_rigid_body_permutation_mover": { "log": "", "state": "passed" }, "cycpep_symmetry_filter": { "log": "", "state": "passed" }, "d_workflow": { "log": "", "state": "passed" }, "database_jd2_compact_io": { "log": "", "state": "passed" }, "database_jd2_io": { "log": "", "state": "passed" }, "database_md5": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/database_md5/database_md5s.txt and /home/benchmark/working_dir/master:61997/database_md5/database_md5s.txt differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/database_md5/database_md5s.txt /home/benchmark/working_dir/master:61997/database_md5/database_md5s.txt\r\n17855c17855\r\n< 2fa2abf2f5c683f267a47df297e03c3c ./chemical/residue_type_sets/fa_standard/patches/carbohydrates/N-linked_glycosylation.txt\r\n---\r\n> 2fbc1b26c441f870189a5ad4c8edcc41 ./chemical/residue_type_sets/fa_standard/patches/carbohydrates/N-linked_glycosylation.txt\r\n", "state": "failed" }, "database_session_resource": { "log": "", "state": "passed" }, "ddG_ensemble": { "log": "", "state": "passed" }, "ddG_of_mutation": { "log": "", "state": "passed" }, "ddG_scan": { "log": "", "state": "passed" }, "ddG_sym": { "log": "", "state": "passed" }, "density_denovo": { "log": "", "state": "passed" }, "density_refine": { "log": "", "state": "passed" }, "density_refine_symm": { "log": "", "state": "passed" }, "density_tools": { "log": "", "state": "passed" }, "design_glycans": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/design_glycans/info.log and /home/benchmark/working_dir/master:61997/design_glycans/info.log differ\r\nFiles /home/benchmark/working_dir/master:61996/design_glycans/output/N-linked_14-mer_glycan_redesigned_0001.pdb and /home/benchmark/working_dir/master:61997/design_glycans/output/N-linked_14-mer_glycan_redesigned_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/design_glycans/output/score_redesigned.sc and /home/benchmark/working_dir/master:61997/design_glycans/output/score_redesigned.sc differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/design_glycans/info.log /home/benchmark/working_dir/master:61997/design_glycans/info.log\r\n83,84c83,84\r\n< fa_atr 1.000 -55.971 -55.971\r\n< fa_rep 0.550 369.312 203.122\r\n---\r\n> fa_atr 1.000 -55.949 -55.949\r\n> fa_rep 0.550 366.732 201.702\r\n86c86\r\n< fa_intra_rep 0.005 62.706 0.314\r\n---\r\n> fa_intra_rep 0.005 62.712 0.314\r\n89,90c89,90\r\n< lk_ball_wtd 1.000 -5.364 -5.364\r\n< fa_elec 1.000 1.398 1.398\r\n---\r\n> lk_ball_wtd 1.000 -4.759 -4.759\r\n> fa_elec 1.000 0.635 0.635\r\n94c94\r\n< hbond_bb_sc 1.000 -0.524 -0.524\r\n---\r\n> hbond_bb_sc 1.000 0.000 0.000\r\n105c105\r\n< Total weighted score: 254.563\r\n---\r\n> Total weighted score: 253.533\r\n841c841\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ANZZZZZZZZZZZZZZ, best_energy: 61.4572\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ANZZZZZZZZZZZZZZ, best_energy: 60.4505\r\n854,855c854,855\r\n< fa_atr 1.000 -46.002 -46.002\r\n< fa_rep 0.550 85.919 47.256\r\n---\r\n> fa_atr 1.000 -45.953 -45.953\r\n> fa_rep 0.550 83.103 45.707\r\n857,858c857,858\r\n< fa_intra_rep 0.005 84.425 0.422\r\n< fa_intra_rep_xover4 0.550 5.430 2.987\r\n---\r\n> fa_intra_rep 0.005 84.443 0.422\r\n> fa_intra_rep_xover4 0.550 5.433 2.988\r\n860,861c860,861\r\n< lk_ball_wtd 1.000 -5.945 -5.945\r\n< fa_elec 1.000 -7.294 -7.294\r\n---\r\n> lk_ball_wtd 1.000 -5.699 -5.699\r\n> fa_elec 1.000 -7.570 -7.570\r\n865c865\r\n< hbond_bb_sc 1.000 -0.524 -0.524\r\n---\r\n> hbond_bb_sc 1.000 0.000 0.000\r\n876c876\r\n< Total weighted score: 81.682\r\n---\r\n> Total weighted score: 80.676\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/design_glycans/output/N-linked_14-mer_glycan_redesigned_0001.pdb /home/benchmark/working_dir/master:61997/design_glycans/output/N-linked_14-mer_glycan_redesigned_0001.pdb\r\n62c62\r\n< ATOM 25 1HD2 ASN A 2 -6.530 -2.223 -8.079 1.00 0.00 H \r\n---\r\n> ATOM 25 2HD2 ASN A 2 -7.233 -0.712 -7.608 1.00 0.00 H \r\n114c114\r\n< HETATM 77 HO3 Rib B 1 -3.580 -3.358 -10.919 1.00 0.00 H \r\n---\r\n> HETATM 77 HO3 Rib B 1 -4.796 -2.371 -11.171 1.00 0.00 H \r\n670,673c670,673\r\n< pose -46.0018 47.2556 56.77 0.42212 2.98673 6.69198 -5.94453 -7.29351 0 0 0 -0.5236 -0.30204 0 0.13386 21.0754 -0.5106 0 2.34409 4.2733 0.30524 81.6822\r\n< ALA:NtermProteinFull_1 -0.95829 3.59902 1.2054 0.00129 0 0 -0.22092 -1.43567 0 0 0 0 0 0 -0.00342 0 0 0 1.32468 0 0 3.51209\r\n< ASN:N-glycosylated_2 -2.18813 4.68318 2.34301 0.05229 0.88111 0.45147 -0.45424 -1.38598 0 0 0 -0.2618 0 0 0.04729 0 0.32709 0 -1.34026 0 0.19572 3.35073\r\n< ALA_3 -0.71437 0.09819 0.66595 0.00126 0 0 -0.07986 0.22852 0 0 0 0 0 0 0.04469 0 -0.45031 0 1.32468 0 0.21674 1.33549\r\n---\r\n> pose -45.9534 45.7065 56.77 0.42222 2.98792 6.69198 -5.69877 -7.57011 0 0 0 0 -0.30204 0 0.13386 21.0754 -0.5106 0 2.34409 4.2733 0.30524 80.6755\r\n> ALA:NtermProteinFull_1 -0.95718 3.59902 1.2054 0.00129 0 0 -0.22092 -1.49153 0 0 0 0 0 0 -0.00342 0 0 0 1.32468 0 0 3.45732\r\n> ASN:N-glycosylated_2 -2.17225 3.90862 2.34301 0.05232 0.88111 0.45147 -0.33136 -1.5304 0 0 0 0 0 0 0.04729 0 0.32709 0 -1.34026 0 0.19572 2.83235\r\n> ALA_3 -0.71454 0.09819 0.66595 0.00126 0 0 -0.07986 0.22912 0 0 0 0 0 0 0.04469 0 -0.45031 0 1.32468 0 0.21674 1.33593\r\n676,677c676,677\r\n< ->4)-beta-D-Ribp:2-AcNH_6 -2.35203 1.76103 3.08094 0.03203 0.3386 0.60777 -0.41991 -0.0571 0 0 0 -0.2618 0 0 0 0 0 0 0 0.01701 0 2.74653\r\n< ->4)-beta-D-Ribp:2-AcNH_7 -2.97599 1.54224 3.93003 0.03238 0.34379 0.60787 -0.39626 -0.07583 0 0 0 0 0 0 0 0 0 0 0 0.00852 0 3.01677\r\n---\r\n> ->4)-beta-D-Ribp:2-AcNH_6 -2.3289 0.98647 3.08094 0.03209 0.33978 0.60777 -0.29703 -0.14014 0 0 0 0 0 0 0 0 0 0 0 0.01701 0 2.298\r\n> ->4)-beta-D-Ribp:2-AcNH_7 -2.96831 1.54224 3.93003 0.03238 0.34379 0.60787 -0.39626 -0.07121 0 0 0 0 0 0 0 0 0 0 0 0.00852 0 3.02907\r\n688c688\r\n< ->2)-beta-L-Manp_18 -3.21188 5.27516 3.81317 0.13035 0.40831 0.58697 -0.29325 -0.63031 0 0 0 0 -0.15102 0 0 0 0 0 0 0.88423 0 6.81173\r\n---\r\n> ->2)-beta-L-Manp_18 -3.21112 5.27516 3.81317 0.13035 0.40831 0.58697 -0.29325 -0.62882 0 0 0 0 -0.15102 0 0 0 0 0 0 0.88423 0 6.81398\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/design_glycans/output/score_redesigned.sc /home/benchmark/working_dir/master:61997/design_glycans/output/score_redesigned.sc\r\n3c3\r\n< SCORE: 81.682 0.000 -46.002 21.075 -7.294 0.422 2.987 6.692 47.256 56.770 -0.524 0.000 -0.302 0.000 -5.945 0.134 -0.511 0.000 0.305 2.344 4.273 0.000 N-linked_14-mer_glycan_redesigned_0001\r\n---\r\n> SCORE: 80.676 0.000 -45.953 21.075 -7.570 0.422 2.988 6.692 45.707 56.770 0.000 0.000 -0.302 0.000 -5.699 0.134 -0.511 0.000 0.305 2.344 4.273 0.000 N-linked_14-mer_glycan_redesigned_0001\r\n", "state": "failed" }, "design_w_custom_palette-CAAs": { "log": "", "state": "passed" }, "design_w_custom_palette-NCAAs": { "log": "", "state": "passed" }, "design_w_custom_palette-RNA": { "log": "", "state": "passed" }, "dgdp_aio": { "log": "", "state": "passed" }, "dgdp_script": { "log": "", "state": "passed" }, "distances": { "log": "", "state": "passed" }, "disulfidize_beta_cys": { "log": "", "state": "passed" }, "dna_interface_design": { "log": "", "state": "passed" }, "dock_glycans": { "log": "", "state": "passed" }, "dock_with_hotspot_place_simultaneously": { "log": "", "state": "passed" }, "docking_distance_constraints": { "log": "", "state": "passed" }, "docking_ensemble": { "log": "", "state": "passed" }, "docking_ensemble_prepack": { "log": "", "state": "passed" }, "docking_full_protocol": { "log": "", "state": "passed" }, "docking_local_refine": { "log": "", "state": "passed" }, "docking_local_refine_min": { "log": "", "state": "passed" }, "docking_low_res": { "log": "", "state": "passed" }, "docking_prepack": { "log": "", "state": "passed" }, "docking_site_constraints": { "log": "", "state": "passed" }, "doug_dock_design_min_mod2_cal_cal": { "log": "", "state": "passed" }, "drrafter_error_estimation": { "log": "", "state": "passed" }, "drrafter_run": { "log": "", "state": "passed" }, "drrafter_setup": { "log": "", "state": "passed" }, "drrafter_setup_build_missing": { "log": "", "state": "passed" }, "drrafter_setup_protein_dock": { "log": "", "state": "passed" }, "drrafter_setup_real_test_H": { "log": "", "state": "passed" }, "drrafter_setup_real_test_H_no_init": { "log": "", "state": "passed" }, "drrafter_setup_ribosome_test": { "log": "", "state": "passed" }, "drrafter_setup_simple": { "log": "", "state": "passed" }, "duplicate_header_guards": { "log": "", "state": "passed" }, "energy_based_clustering_alpha_aa": { "log": "", "state": "passed" }, "energy_based_clustering_alpha_aa_bin_analysis": { "log": "", "state": "passed" }, "energy_based_clustering_alpha_aa_dihedral": { "log": "", "state": "passed" }, "entropy_correction": { "log": "", "state": "passed" }, "enumerative_sampling": { "log": "", "state": "passed" }, "enzdes": { "log": "", "state": "passed" }, "enzscore_filter_dimetal": { "log": "", "state": "passed" }, "enzscore_filter_dimetal_sym": { "log": "", "state": "passed" }, "enzscore_filter_ligand": { "log": "", "state": "passed" }, "enzscore_filter_metal": { "log": "", "state": "passed" }, "enzscore_filter_metal_sym": { "log": "", "state": "passed" }, "erraser_minimize": { "log": "", "state": "passed" }, "evolution": { "log": "", "state": "passed" }, "exclusively_shared_jumps": { "log": "", "state": "passed" }, "explicit_membrane": { "log": "", "state": "passed" }, "extract_atomtree_diffs": { "log": "", "state": "passed" }, "extract_pdbs": { "log": "", "state": "passed" }, "farfar_mrna": { "log": "", "state": "passed" }, "farnesyl": { "log": "", "state": "passed" }, "fast_relax": { "log": "", "state": "passed" }, "fast_relax_scripts": { "log": "", "state": "passed" }, "favor_coupling_tensor": { "log": "", "state": "passed" }, "favor_native_residue": { "log": "", "state": "passed" }, "features": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/features/log_db_output and /home/benchmark/working_dir/master:61997/features/log_db_output differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/features/log_db_output /home/benchmark/working_dir/master:61997/features/log_db_output\r\n703a704,706\r\n> basic.io.database: Database file opened: scoring/score_functions/custom_pair_distance/pos_charge_repulsion\r\n> basic.io.database: Database file opened: scoring/score_functions/custom_pair_distance/neg_charge_repulsion\r\n> core.scoring.custom_pair_distance.FullatomCustomPairDistanceEnergy: Added 8 AtomPairFuncList lists\r\n", "state": "failed" }, "features_database_schema": { "log": "", "state": "passed" }, "features_parallel": { "log": "", "state": "passed" }, "features_pdb": { "log": "", "state": "passed" }, "features_pdb_mpi": { "log": "", "state": "passed" }, "features_postgres": { "log": "", "state": "passed" }, "features_scientific_benchmark": { "log": "", "state": "passed" }, "fiber_diffraction": { "log": "", "state": "passed" }, "fiber_diffraction_fad": { "log": "", "state": "passed" }, "fit_helixparams": { "log": "", "state": "passed" }, "fit_helixparams_a3b": { "log": "", "state": "passed" }, "fit_helixparams_rms": { "log": "", "state": "passed" }, "fix_alignment_to_match_pdb": { "log": "", "state": "passed" }, "fixbb": { "log": "", "state": "passed" }, "flexpepdock": { "log": "", "state": "passed" }, "flexpepdock_abinitio": { "log": "", "state": "passed" }, "fold_and_dock": { "log": "", "state": "passed" }, "fold_cst_new": { "log": "", "state": "passed" }, "fold_from_loops": { "log": "", "state": "passed" }, "fragment_picker": { "log": "", "state": "passed" }, "fragmentpicker_integration_demo": { "log": "", "state": "passed" }, "fuzzy": { "log": "", "state": "passed" }, "ga_ligand_dock": { "log": "", "state": "passed" }, "ga_ligand_dock_amino_acid": { "log": "", "state": "passed" }, "ga_ligand_dock_macrocycle": { "log": "", "state": "passed" }, "gen_apo_grids": { "log": "", "state": "passed" }, "gen_lig_grids": { "log": "", "state": "passed" }, "generate_6Dloopclose": { "log": "", "state": "passed" }, "genkic_bin_perturbing": { "log": "", "state": "passed" }, "genkic_bin_sampling": { "log": "", "state": "passed" }, "genkic_bin_setting": { "log": "", "state": "passed" }, "genkic_dihedral_copying": { "log": "", "state": "passed" }, "genkic_lowmemory_mode": { "log": "", "state": "passed" }, "genkic_rama_filter": { "log": "", "state": "passed" }, "genkic_ramaprepro_sampling": { "log": "", "state": "passed" }, "genkic_sugars": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/genkic_sugars/KIC_test_0001.pdb and /home/benchmark/working_dir/master:61997/genkic_sugars/KIC_test_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/genkic_sugars/KIC_test_0002.pdb and /home/benchmark/working_dir/master:61997/genkic_sugars/KIC_test_0002.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/genkic_sugars/KIC_test_0003.pdb and /home/benchmark/working_dir/master:61997/genkic_sugars/KIC_test_0003.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/genkic_sugars/KIC_test_0004.pdb and /home/benchmark/working_dir/master:61997/genkic_sugars/KIC_test_0004.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/genkic_sugars/KIC_test_0005.pdb and /home/benchmark/working_dir/master:61997/genkic_sugars/KIC_test_0005.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/genkic_sugars/score.sc and /home/benchmark/working_dir/master:61997/genkic_sugars/score.sc differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/genkic_sugars/KIC_test_0001.pdb /home/benchmark/working_dir/master:61997/genkic_sugars/KIC_test_0001.pdb\r\n1149c1149\r\n< ATOM 1079 1HD2 ASN A 297 13.007 12.208 124.828 1.00 0.00 H \r\n---\r\n> ATOM 1079 2HD2 ASN A 297 13.072 10.836 123.773 1.00 0.00 H \r\n4740c4740\r\n< ATOM 4670 1HD2 ASN B 297 24.149 24.445 104.087 1.00 0.00 H \r\n---\r\n> ATOM 4670 2HD2 ASN B 297 24.660 25.444 105.406 1.00 0.00 H \r\n7800c7800\r\n< ATOM 7730 1HD2 ASN C 45 29.262 -17.290 102.461 1.00 0.00 H \r\n---\r\n> ATOM 7730 2HD2 ASN C 45 30.210 -18.067 101.238 1.00 0.00 H \r\n9653c9653\r\n< ATOM 9583 1HD2 ASN C 162 15.536 10.794 116.719 1.00 0.00 H \r\n---\r\n> ATOM 9583 2HD2 ASN C 162 15.841 12.261 115.849 1.00 0.00 H \r\n20144c20144\r\n< pose -3381.08 768.106 2009.7 8.06768 124.649 -75.8735 -818.258 40.1083 -58.3892 -231.971 -57.5524 -50.0322 -6.65776 152.095 761.932 -109.057 0 116.382 35.1697 38.4992 -734.161\r\n---\r\n> pose -3380.88 760.794 2009.7 8.06778 124.649 -75.5938 -819.12 40.1083 -58.3892 -231.971 -56.6281 -50.0322 -6.65776 152.095 761.932 -109.057 0 116.382 35.1697 38.4992 -740.931\r\n20180,20181c20180,20181\r\n< VAL_36 -6.84346 1.12589 2.98334 0.01783 0.04519 -0.09071 -1.85973 0 0 0 0 0 0 -0.01934 -0.00155 -0.37491 0 2.64269 0 -0.09512 -2.46988\r\n< ASP_37 -7.18469 1.45167 6.80048 0.00619 0.36077 0.02643 -2.46306 0 0 0 -0.43028 0 0 1.12841 2.283 -0.50595 0 -2.14574 0 -0.08647 -0.75922\r\n---\r\n> VAL_36 -6.84344 1.12589 2.98334 0.01783 0.04519 -0.09071 -1.85973 0 0 0 0 0 0 -0.01934 -0.00155 -0.37491 0 2.64269 0 -0.09512 -2.46987\r\n> ASP_37 -7.18464 1.45167 6.80048 0.00619 0.36077 0.02643 -2.41219 0 0 0 -0.43028 0 0 1.12841 2.283 -0.50595 0 -2.14574 0 -0.08647 -0.70831\r\n20211,20215c20211,20215\r\n< GLN_67 -7.61425 0.64103 7.66995 0.00875 0.64077 -0.34888 -2.10466 0 0 0 0 0 0 0.02037 2.50004 -0.0947 0 -1.45095 0 -0.19632 -0.32886\r\n< TYR_68 -6.22323 0.9454 4.36948 0.02199 0.36882 -0.05513 0.12694 0 0 0 0 0 0 -0.06741 1.73949 0.14395 0 0.58223 0 -0.08022 1.87231\r\n< ASN:N-glycosylated_69 -5.61599 2.10534 5.15067 0.00665 0.52128 -0.6122 -0.57357 0 0 0 -0.06921 -0.227 0 0.07229 0 -0.37892 0 -1.34026 0 -0.15344 -1.11437\r\n< SER_70 -4.20433 0.57971 4.48343 0.00316 0.10695 -0.50779 -1.31846 0 0 0 0 0 0 1.20658 1.92277 0.70819 0 -0.28969 0 0.27222 2.96273\r\n< THR_71 -7.01118 3.26837 4.80202 0.00659 0.07868 -0.15849 -1.9436 0 0 0 0 -0.227 0 0.54161 0.00586 -0.43633 0 1.15175 0 0.30132 0.3796\r\n---\r\n> GLN_67 -7.61165 0.64103 7.66995 0.00875 0.64077 -0.34888 -2.12435 0 0 0 0 0 0 0.02037 2.50004 -0.0947 0 -1.45095 0 -0.19632 -0.34594\r\n> TYR_68 -6.2233 0.9454 4.36948 0.02199 0.36882 -0.05513 0.12696 0 0 0 0 0 0 -0.06741 1.73949 0.14395 0 0.58223 0 -0.08022 1.87225\r\n> ASN:N-glycosylated_69 -5.58438 1.19038 5.15067 0.00667 0.52128 -0.6896 -0.73108 0 0 0 0 -0.227 0 0.07229 0 -0.37892 0 -1.34026 0 -0.15344 -2.1634\r\n> SER_70 -4.20432 0.57971 4.48343 0.00316 0.10695 -0.50779 -1.31846 0 0 0 0 0 0 1.20658 1.92277 0.70819 0 -0.28969 0 0.27222 2.96274\r\n> THR_71 -7.00958 3.26837 4.80202 0.00659 0.07868 -0.15849 -1.97861 0 0 0 0 -0.227 0 0.54161 0.00586 -0.43633 0 1.15175 0 0.30132 0.34619\r\n20360,20361c20360,20361\r\n< ->4)-beta-D-Glcp:2-AcNH_216 -9.16573 27.8854 9.24382 0.02374 0.91394 -0.35483 -0.33145 0 0 0 -0.06949 -0.32995 0 0 0 0 0 0 1.83984 0 29.6553\r\n< ->4)-beta-D-Glcp:2-AcNH_217 -6.74778 7.17826 7.30067 0.12745 0.67424 -0.16067 -0.34305 0 0 0 -0.24484 -0.29169 0 0 0 0 0 0 1.40251 0 8.89512\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_216 -9.13396 26.9704 9.24382 0.02374 0.91394 -0.46733 -0.47192 0 0 0 -0.00028 -0.32995 0 0 0 0 0 0 1.83984 0 28.5883\r\n> ->4)-beta-D-Glcp:2-AcNH_217 -6.74771 7.17826 7.30067 0.12745 0.67424 -0.16067 -0.34305 0 0 0 -0.24484 -0.29169 0 0 0 0 0 0 1.40251 0 8.89519\r\n20371c20371\r\n< PRO_227 -4.07665 0.75114 1.42253 0.00384 0.1038 -0.06213 0.15763 0.26569 0 0 0 0 0 0.86211 0.15315 -0.97166 0 -1.64321 0 -0.15093 -3.1847\r\n---\r\n> PRO_227 -4.07677 0.75114 1.42253 0.00384 0.1038 -0.06213 0.16223 0.26569 0 0 0 0 0 0.86211 0.15315 -0.97166 0 -1.64321 0 -0.15093 -3.18021\r\n20403,20404c20403,20404\r\n< VAL_259 -7.37814 1.03223 3.45553 0.01794 0.04711 0.01223 -1.79025 0 0 0 0 0 0 0.33746 -0.00135 -0.46238 0 2.64269 0 -0.17513 -2.26206\r\n< ASP_260 -5.91001 1.62444 4.46189 0.00573 0.35228 -0.16142 -1.72705 0 0 0 0 -0.63937 0 1.0236 1.96103 -0.36303 0 -2.14574 0 -0.06338 -1.58103\r\n---\r\n> VAL_259 -7.3781 1.03223 3.45553 0.01794 0.04711 0.01223 -1.79073 0 0 0 0 0 0 0.33746 -0.00135 -0.46238 0 2.64269 0 -0.17513 -2.2625\r\n> ASP_260 -5.90983 1.62444 4.46189 0.00573 0.35228 -0.16142 -1.64705 0 0 0 0 -0.63937 0 1.0236 1.96103 -0.36303 0 -2.14574 0 -0.06338 -1.50085\r\n20434,20438c20434,20438\r\n< GLN_290 -7.71233 0.42514 7.65083 0.01305 0.76763 -0.25942 -2.01714 0 0 0 0 -0.83286 0 -0.00499 1.78054 -0.08519 0 -1.45095 0 -0.2158 -1.9415\r\n< TYR_291 -2.64586 0.29545 1.73471 0.02167 0.35429 -0.24407 0.44757 0 0 0 0 0 0 -0.04567 1.92426 0.27541 0 0.58223 0 -0.15896 2.54103\r\n< ASN:N-glycosylated_292 -5.42167 2.04594 5.0386 0.0083 0.62752 -0.56621 -0.99337 0 0 0 -0.12992 -0.58792 0 0.08471 0 -0.54652 0 -1.34026 0 -0.05892 -1.83971\r\n< SER_293 -4.67578 0.91087 4.61385 0.00365 0.03315 -0.41941 -1.79408 0 0 0 -0.23195 0 0 0.45547 0.11247 0.42392 0 -0.28969 0 0.37707 -0.48045\r\n< THR_294 -6.93873 0.34589 4.9772 0.00657 0.07306 -0.31439 -1.88684 0 0 0 0 -0.58792 0 0.38627 0.03302 -0.67075 0 1.15175 0 0.18711 -3.23777\r\n---\r\n> GLN_290 -7.71046 0.42514 7.65083 0.01305 0.76763 -0.25942 -2.03795 0 0 0 0 -0.83286 0 -0.00499 1.78054 -0.08519 0 -1.45095 0 -0.2158 -1.96044\r\n> TYR_291 -2.64593 0.29545 1.73471 0.02167 0.35429 -0.24407 0.44757 0 0 0 0 0 0 -0.04567 1.92426 0.27541 0 0.58223 0 -0.15896 2.54096\r\n> ASN:N-glycosylated_292 -5.39359 1.16028 5.0386 0.00832 0.62752 -0.53432 -1.14746 0 0 0 0 -0.58792 0 0.08471 0 -0.54652 0 -1.34026 0 -0.05892 -2.68953\r\n> SER_293 -4.67577 0.91087 4.61385 0.00365 0.03315 -0.41941 -1.79408 0 0 0 -0.23195 0 0 0.45547 0.11247 0.42392 0 -0.28969 0 0.37707 -0.48045\r\n> THR_294 -6.93638 0.34589 4.9772 0.00657 0.07306 -0.31439 -1.90522 0 0 0 0 -0.58792 0 0.38627 0.03302 -0.67075 0 1.15175 0 0.18711 -3.2538\r\n20584,20585c20584,20585\r\n< ->4)-beta-D-Glcp:2-AcNH_440 -6.57409 1.71919 6.61922 0.01947 0.82721 -0.16485 -0.81669 0 0 0 -0.42827 -0.83609 0 0 0 0 0 0 0.70534 0 1.07045\r\n< ->4)-beta-D-Glcp:2-AcNH_441 -7.2795 1.22567 7.05474 0.02116 0.81361 -0.37477 -0.44213 0 0 0 -0.62788 -0.19672 0 0 0 0 0 0 1.10592 0 1.3001\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_440 -6.55034 0.83353 6.61922 0.01947 0.82721 -0.13296 -1.0157 0 0 0 -0.29835 -0.83609 0 0 0 0 0 0 0.70534 0 0.17133\r\n> ->4)-beta-D-Glcp:2-AcNH_441 -7.27943 1.22567 7.05474 0.02116 0.81361 -0.37477 -0.44213 0 0 0 -0.62788 -0.19672 0 0 0 0 0 0 1.10592 0 1.30017\r\n20621,20622c20621,20622\r\n< HIS_477 -7.41765 0.89753 6.51469 0.01027 0.43765 -0.35891 -2.0996 0 0 0 -0.93948 0 0 -0.04277 2.19401 -0.13673 0 -0.30065 0 0.37226 -0.86939\r\n< ASN:N-glycosylated_478 -5.00106 3.01937 4.87205 0.00918 0.30074 -0.3563 -1.67163 0 0 0 -0.79725 0 0 0.00226 0 -0.89862 0 -1.34026 0 0.10981 -1.75171\r\n---\r\n> HIS_477 -7.41887 0.89753 6.51469 0.01027 0.43765 -0.35891 -2.14855 0 0 0 -0.93948 0 0 -0.04277 2.19401 -0.13673 0 -0.30065 0 0.37226 -0.91955\r\n> ASN:N-glycosylated_478 -4.98419 2.17875 4.87205 0.00921 0.30074 -0.20951 -1.69474 0 0 0 -0.54942 0 0 0.00226 0 -0.89862 0 -1.34026 0 0.10981 -2.20395\r\n20641c20641\r\n< ASP_497 -4.68912 1.06949 5.01463 0.0041 0.31626 -0.12948 0.08158 0 0 0 0 0 0 0.18509 1.62999 -0.19217 0 -2.14574 0 -0.24017 0.90447\r\n---\r\n> ASP_497 -4.68907 1.06949 5.01463 0.0041 0.31626 -0.12948 0.12267 0 0 0 0 0 0 0.18509 1.62999 -0.19217 0 -2.14574 0 -0.24017 0.9456\r\n20643,20645c20643,20645\r\n< SER_499 -6.42203 0.80606 6.68323 0.00168 0.06349 -0.21546 -1.96671 0 0 0 -0.38602 0 0 0.2755 0.05422 -0.57655 0 -0.28969 0 0.06585 -1.90645\r\n< GLY_500 -3.60963 0.47254 3.31023 2e-05 0 0.12662 -1.77345 0 0 0 0 0 0 0.36516 0 -1.51538 0 0.79816 0 0.89207 -0.93367\r\n< GLU_501 -4.95791 0.1404 4.54677 0.00812 0.31166 -0.12042 -2.70237 0 0 0 -0.54942 0 0 -0.04138 3.01143 0.30894 0 -2.72453 0 0.83967 -1.92905\r\n---\r\n> SER_499 -6.42007 0.80606 6.68323 0.00168 0.06349 -0.21546 -1.84743 0 0 0 -0.38602 0 0 0.2755 0.05422 -0.57655 0 -0.28969 0 0.06585 -1.78521\r\n> GLY_500 -3.60474 0.47254 3.31023 2e-05 0 0.12662 -1.81107 0 0 0 0 0 0 0.36516 0 -1.51538 0 0.79816 0 0.89207 -0.96639\r\n> GLU_501 -4.95714 0.1404 4.54677 0.00812 0.31166 -0.12042 -2.73996 0 0 0 -0.54942 0 0 -0.04138 3.01143 0.30894 0 -2.72453 0 0.83967 -1.96587\r\n20699c20699\r\n< THR_555 -6.84478 1.43602 3.59879 0.00893 0.05265 -0.08219 -1.74986 0 0 0 0 0 0 1.22265 0.04429 -0.19434 0 1.15175 0 -0.16745 -1.52354\r\n---\r\n> THR_555 -6.84481 1.43602 3.59879 0.00893 0.05265 -0.08219 -1.74504 0 0 0 0 0 0 1.22265 0.04429 -0.19434 0 1.15175 0 -0.16745 -1.51876\r\n20732,20734c20732,20734\r\n< ARG_588 -9.38408 1.14807 6.71357 0.01419 0.30097 -0.24622 -1.66557 0 0 0 0 -0.2394 0 0.57882 2.88321 -0.0615 0 -0.09474 0 0.3415 0.28881\r\n< GLY_589 -4.43176 0.66893 2.44144 0.00018 0 -0.02137 -2.18877 0 0 0 0 0 0 -0.06465 0 -1.39546 0 0.79816 0 0.26032 -3.93298\r\n< LEU_590 -7.13657 3.64701 3.4077 0.02564 0.07847 -0.11572 -2.11929 0 0 0 0 0 0 2.30577 2.19381 -0.28379 0 1.66147 0 0.23017 3.89469\r\n---\r\n> ARG_588 -9.38381 1.14807 6.71357 0.01419 0.30097 -0.24043 -1.62821 0 0 0 0 -0.2394 0 0.57882 2.88321 -0.0615 0 -0.09474 0 0.3415 0.33223\r\n> GLY_589 -4.43176 0.66893 2.44144 0.00018 0 -0.02137 -2.18877 0 0 0 0 0 0 -0.06465 0 -1.39546 0 0.79816 0 0.26032 -3.93297\r\n> LEU_590 -7.13721 3.64701 3.4077 0.02564 0.07847 -0.11572 -2.11263 0 0 0 0 0 0 2.30577 2.19381 -0.28379 0 1.66147 0 0.23017 3.90072\r\n20738,20740c20738,20740\r\n< LYS_594 -6.64997 0.54561 7.39858 0.01486 0.22124 0.14204 -4.5073 0 0 0 -0.70621 0 0 0.07943 2.09651 0.07041 0 -0.71458 0 -0.16188 -2.17127\r\n< ASN:N-glycosylated_595 -3.87292 1.484 2.99622 0.00948 0.49597 -0.47001 -0.18763 0 0 0 -0.01519 0 0 0.12464 0 -0.13286 0 -1.34026 0 -0.06718 -0.97574\r\n< VAL_596 -6.57034 1.21212 1.7566 0.01617 0.05045 0.02207 -1.69424 0 0 0 0 0 0 0.00441 0.35325 -0.39071 0 2.64269 0 -0.15341 -2.75094\r\n---\r\n> LYS_594 -6.64998 0.54561 7.39858 0.01486 0.22124 0.14204 -4.5073 0 0 0 -0.70621 0 0 0.07943 2.09651 0.07041 0 -0.71458 0 -0.16188 -2.17128\r\n> ASN:N-glycosylated_595 -3.84919 0.46915 2.99622 0.00951 0.49597 -0.43149 -0.28391 0 0 0 0 0 0 0.12464 0 -0.13286 0 -1.34026 0 -0.06718 -2.00938\r\n> VAL_596 -6.57027 1.21212 1.7566 0.01617 0.05045 0.02207 -1.69509 0 0 0 0 0 0 0.00441 0.35325 -0.39071 0 2.64269 0 -0.15341 -2.75171\r\n20752,20753c20752,20753\r\n< ->4)-beta-D-Glcp:->6)-branch:2-AcNH_608 -6.98107 2.31015 8.01517 0.1706 0.82923 -1.35945 -0.26397 0 0 0 -0.01519 -0.32995 0 0 0 0 0 0 0.73901 0 3.11452\r\n< ->4)-beta-D-Glcp:2-AcNH_609 -6.36096 14.401 8.65017 0.02048 0.94576 -0.15995 0.13384 0 0 0 0 -0.2394 0 0 0 0 0 0 0.88194 0 18.2729\r\n---\r\n> ->4)-beta-D-Glcp:->6)-branch:2-AcNH_608 -6.96084 1.29531 8.01517 0.1706 0.82923 -1.29162 -0.37535 0 0 0 0 -0.32995 0 0 0 0 0 0 0.73901 0 2.09156\r\n> ->4)-beta-D-Glcp:2-AcNH_609 -6.36162 14.401 8.65017 0.02048 0.94576 -0.15995 0.08521 0 0 0 0 -0.2394 0 0 0 0 0 0 0.88194 0 18.2236\r\n20759,20761c20759,20761\r\n< ->3)-alpha-L-Fucp:non-reducing_end_615 -2.10851 0.27858 2.13118 0.01956 0.14065 -0.31385 -0.34579 0 0 0 0 0 0 0 0 0 0 0 1.79558 0 1.59741\r\n< ->4)-beta-D-Glcp:2-AcNH_616 -7.82882 2.18813 9.08467 0.1737 0.79316 -0.20164 -0.65966 0 0 0 -0.40491 -0.18178 0 0 0 0 0 0 0.04567 0 3.00851\r\n< ->4)-beta-D-Glcp:2-AcNH_617 -4.87661 1.10717 5.55464 0.21746 0.70685 -0.22401 -0.45684 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.4223 0 2.11209\r\n---\r\n> ->3)-alpha-L-Fucp:non-reducing_end_615 -2.10844 0.27858 2.13118 0.01956 0.14065 -0.31385 -0.34328 0 0 0 0 0 0 0 0 0 0 0 1.79558 0 1.59999\r\n> ->4)-beta-D-Glcp:2-AcNH_616 -7.81851 1.3475 9.08467 0.1737 0.79316 -0.05485 -0.71898 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.04567 0 2.51349\r\n> ->4)-beta-D-Glcp:2-AcNH_617 -4.87652 1.10717 5.55464 0.21746 0.70685 -0.22401 -0.45684 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.4223 0 2.11218\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/genkic_sugars/KIC_test_0002.pdb /home/benchmark/working_dir/master:61997/genkic_sugars/KIC_test_0002.pdb\r\n1149c1149\r\n< ATOM 1079 1HD2 ASN A 297 13.148 12.233 124.977 1.00 0.00 H \r\n---\r\n> ATOM 1079 2HD2 ASN A 297 12.833 10.919 123.895 1.00 0.00 H \r\n4740c4740\r\n< ATOM 4670 1HD2 ASN B 297 24.149 24.445 104.087 1.00 0.00 H \r\n---\r\n> ATOM 4670 2HD2 ASN B 297 24.660 25.444 105.406 1.00 0.00 H \r\n7800c7800\r\n< ATOM 7730 1HD2 ASN C 45 29.262 -17.290 102.461 1.00 0.00 H \r\n---\r\n> ATOM 7730 2HD2 ASN C 45 30.210 -18.067 101.238 1.00 0.00 H \r\n9653c9653\r\n< ATOM 9583 1HD2 ASN C 162 15.536 10.794 116.719 1.00 0.00 H \r\n---\r\n> ATOM 9583 2HD2 ASN C 162 15.841 12.261 115.849 1.00 0.00 H \r\n20144c20144\r\n< pose -3383.05 713.521 2004.2 8.06851 124.701 -76.6911 -820.86 40.1083 -58.3892 -231.971 -59.363 -51.7439 -6.65776 152.095 761.932 -109.057 0 116.382 35.5003 38.4992 -802.775\r\n---\r\n> pose -3382.84 706.209 2004.2 8.06862 124.701 -76.4501 -821.769 40.1083 -58.3892 -231.971 -58.4387 -51.7439 -6.65776 152.095 761.932 -109.057 0 116.382 35.5003 38.4992 -809.627\r\n20180,20181c20180,20181\r\n< VAL_36 -7.58257 3.03266 3.11911 0.01783 0.04519 -0.09862 -1.8226 0 0 0 0 0 0 -0.01934 -0.00155 -0.37491 0 2.64269 0 -0.09512 -1.13722\r\n< ASP_37 -6.93363 0.64647 6.57968 0.00619 0.36077 -0.01556 -2.70912 0 0 0 -0.43028 -0.04498 0 1.12841 2.283 -0.50595 0 -2.14574 0 -0.08647 -1.86721\r\n---\r\n> VAL_36 -7.58254 3.03266 3.11911 0.01783 0.04519 -0.09862 -1.82285 0 0 0 0 0 0 -0.01934 -0.00155 -0.37491 0 2.64269 0 -0.09512 -1.13744\r\n> ASP_37 -6.93356 0.64647 6.57968 0.00619 0.36077 -0.01556 -2.64103 0 0 0 -0.43028 -0.04498 0 1.12841 2.283 -0.50595 0 -2.14574 0 -0.08647 -1.79904\r\n20211,20215c20211,20215\r\n< GLN_67 -7.88668 0.84286 7.92007 0.00875 0.64077 -0.45631 -2.10863 0 0 0 0 0 0 0.02037 2.50004 -0.0947 0 -1.45095 0 -0.19632 -0.26073\r\n< TYR_68 -6.1789 0.9454 4.32157 0.02199 0.36882 -0.05643 0.14582 0 0 0 0 0 0 -0.06741 1.73949 0.14395 0 0.58223 0 -0.08022 1.8863\r\n< ASN:N-glycosylated_69 -5.7177 1.9159 5.23986 0.00748 0.57367 -0.67459 -0.82504 0 0 0 -0.55586 -0.63875 0 0.07229 0 -0.37892 0 -1.34026 0 -0.15344 -2.47537\r\n< SER_70 -4.24832 0.57971 4.52839 0.00316 0.10695 -0.49995 -1.32221 0 0 0 0 0 0 1.20658 1.92277 0.70819 0 -0.28969 0 0.27222 2.9678\r\n< THR_71 -7.01228 1.05855 5.05707 0.00659 0.07868 -0.16614 -2.22663 0 0 0 -0.48665 -0.63875 0 0.54161 0.00586 -0.43633 0 1.15175 0 0.30132 -2.76535\r\n---\r\n> GLN_67 -7.88386 0.84286 7.92007 0.00875 0.64077 -0.45631 -2.1247 0 0 0 0 0 0 0.02037 2.50004 -0.0947 0 -1.45095 0 -0.19632 -0.27398\r\n> TYR_68 -6.17908 0.9454 4.32157 0.02199 0.36882 -0.05643 0.14624 0 0 0 0 0 0 -0.06741 1.73949 0.14395 0 0.58223 0 -0.08022 1.88655\r\n> ASN:N-glycosylated_69 -5.68461 1.00094 5.23986 0.00751 0.57367 -0.77132 -1.00907 0 0 0 -0.48665 -0.63875 0 0.07229 0 -0.37892 0 -1.34026 0 -0.15344 -3.56877\r\n> SER_70 -4.2483 0.57971 4.52839 0.00316 0.10695 -0.49995 -1.32221 0 0 0 0 0 0 1.20658 1.92277 0.70819 0 -0.28969 0 0.27222 2.96783\r\n> THR_71 -7.00978 1.05855 5.05707 0.00659 0.07868 -0.16614 -2.27911 0 0 0 -0.48665 -0.63875 0 0.54161 0.00586 -0.43633 0 1.15175 0 0.30132 -2.81534\r\n20360,20361c20360,20361\r\n< ->4)-beta-D-Glcp:2-AcNH_216 -9.23778 2.7429 9.41294 0.02374 0.91394 -0.43384 -1.27897 0 0 0 -0.41538 -0.95564 0 0 0 0 0 0 1.83984 0 2.61173\r\n< ->4)-beta-D-Glcp:2-AcNH_217 -7.58932 3.84919 6.88878 0.12745 0.67424 -0.20728 -0.53143 0 0 0 -0.66345 -0.16498 0 0 0 0 0 0 0.74649 0 3.12971\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_216 -9.20599 1.82794 9.41294 0.02374 0.91394 -0.54635 -1.41644 0 0 0 -0.34617 -0.95564 0 0 0 0 0 0 1.83984 0 1.5478\r\n> ->4)-beta-D-Glcp:2-AcNH_217 -7.58925 3.84919 6.88878 0.12745 0.67424 -0.20728 -0.53143 0 0 0 -0.66345 -0.16498 0 0 0 0 0 0 0.74649 0 3.12977\r\n20371c20371\r\n< PRO_227 -4.07665 0.75114 1.42253 0.00384 0.1038 -0.06213 0.15763 0.26569 0 0 0 0 0 0.86211 0.15315 -0.97166 0 -1.64321 0 -0.15093 -3.1847\r\n---\r\n> PRO_227 -4.07677 0.75114 1.42253 0.00384 0.1038 -0.06213 0.16223 0.26569 0 0 0 0 0 0.86211 0.15315 -0.97166 0 -1.64321 0 -0.15093 -3.18021\r\n20403,20404c20403,20404\r\n< VAL_259 -7.37814 1.03223 3.45553 0.01794 0.04711 0.01223 -1.79025 0 0 0 0 0 0 0.33746 -0.00135 -0.46238 0 2.64269 0 -0.17513 -2.26206\r\n< ASP_260 -5.91001 1.62444 4.46189 0.00573 0.35228 -0.16142 -1.72705 0 0 0 0 -0.63937 0 1.0236 1.96103 -0.36303 0 -2.14574 0 -0.06338 -1.58103\r\n---\r\n> VAL_259 -7.3781 1.03223 3.45553 0.01794 0.04711 0.01223 -1.79073 0 0 0 0 0 0 0.33746 -0.00135 -0.46238 0 2.64269 0 -0.17513 -2.2625\r\n> ASP_260 -5.90983 1.62444 4.46189 0.00573 0.35228 -0.16142 -1.64705 0 0 0 0 -0.63937 0 1.0236 1.96103 -0.36303 0 -2.14574 0 -0.06338 -1.50085\r\n20434,20438c20434,20438\r\n< GLN_290 -7.71233 0.42514 7.65083 0.01305 0.76763 -0.25942 -2.01714 0 0 0 0 -0.83286 0 -0.00499 1.78054 -0.08519 0 -1.45095 0 -0.2158 -1.9415\r\n< TYR_291 -2.64586 0.29545 1.73471 0.02167 0.35429 -0.24407 0.44757 0 0 0 0 0 0 -0.04567 1.92426 0.27541 0 0.58223 0 -0.15896 2.54103\r\n< ASN:N-glycosylated_292 -5.42167 2.04594 5.0386 0.0083 0.62752 -0.56621 -0.99337 0 0 0 -0.12992 -0.58792 0 0.08471 0 -0.54652 0 -1.34026 0 -0.05892 -1.83971\r\n< SER_293 -4.67578 0.91087 4.61385 0.00365 0.03315 -0.41941 -1.79408 0 0 0 -0.23195 0 0 0.45547 0.11247 0.42392 0 -0.28969 0 0.37707 -0.48045\r\n< THR_294 -6.93873 0.34589 4.9772 0.00657 0.07306 -0.31439 -1.88684 0 0 0 0 -0.58792 0 0.38627 0.03302 -0.67075 0 1.15175 0 0.18711 -3.23777\r\n---\r\n> GLN_290 -7.71046 0.42514 7.65083 0.01305 0.76763 -0.25942 -2.03795 0 0 0 0 -0.83286 0 -0.00499 1.78054 -0.08519 0 -1.45095 0 -0.2158 -1.96044\r\n> TYR_291 -2.64593 0.29545 1.73471 0.02167 0.35429 -0.24407 0.44757 0 0 0 0 0 0 -0.04567 1.92426 0.27541 0 0.58223 0 -0.15896 2.54096\r\n> ASN:N-glycosylated_292 -5.39359 1.16028 5.0386 0.00832 0.62752 -0.53432 -1.14746 0 0 0 0 -0.58792 0 0.08471 0 -0.54652 0 -1.34026 0 -0.05892 -2.68953\r\n> SER_293 -4.67577 0.91087 4.61385 0.00365 0.03315 -0.41941 -1.79408 0 0 0 -0.23195 0 0 0.45547 0.11247 0.42392 0 -0.28969 0 0.37707 -0.48045\r\n> THR_294 -6.93638 0.34589 4.9772 0.00657 0.07306 -0.31439 -1.90522 0 0 0 0 -0.58792 0 0.38627 0.03302 -0.67075 0 1.15175 0 0.18711 -3.2538\r\n20584,20585c20584,20585\r\n< ->4)-beta-D-Glcp:2-AcNH_440 -6.57409 1.71919 6.61922 0.01947 0.82721 -0.16485 -0.81669 0 0 0 -0.42827 -0.83609 0 0 0 0 0 0 0.70534 0 1.07045\r\n< ->4)-beta-D-Glcp:2-AcNH_441 -7.25874 1.22567 7.05089 0.02116 0.81361 -0.37122 -0.44027 0 0 0 -0.62788 -0.19672 0 0 0 0 0 0 1.10592 0 1.32242\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_440 -6.55034 0.83353 6.61922 0.01947 0.82721 -0.13296 -1.0157 0 0 0 -0.29835 -0.83609 0 0 0 0 0 0 0.70534 0 0.17133\r\n> ->4)-beta-D-Glcp:2-AcNH_441 -7.25866 1.22567 7.05089 0.02116 0.81361 -0.37122 -0.44027 0 0 0 -0.62788 -0.19672 0 0 0 0 0 0 1.10592 0 1.32249\r\n20621,20622c20621,20622\r\n< HIS_477 -7.41765 0.89753 6.51469 0.01027 0.43765 -0.35891 -2.0996 0 0 0 -0.93948 0 0 -0.04277 2.19401 -0.13673 0 -0.30065 0 0.37226 -0.86939\r\n< ASN:N-glycosylated_478 -5.00106 3.01937 4.87205 0.00918 0.30074 -0.3563 -1.67163 0 0 0 -0.79725 0 0 0.00226 0 -0.89862 0 -1.34026 0 0.10981 -1.75171\r\n---\r\n> HIS_477 -7.41887 0.89753 6.51469 0.01027 0.43765 -0.35891 -2.14855 0 0 0 -0.93948 0 0 -0.04277 2.19401 -0.13673 0 -0.30065 0 0.37226 -0.91955\r\n> ASN:N-glycosylated_478 -4.98419 2.17875 4.87205 0.00921 0.30074 -0.20951 -1.69474 0 0 0 -0.54942 0 0 0.00226 0 -0.89862 0 -1.34026 0 0.10981 -2.20395\r\n20641c20641\r\n< ASP_497 -4.68912 1.06949 5.01463 0.0041 0.31626 -0.12948 0.08158 0 0 0 0 0 0 0.18509 1.62999 -0.19217 0 -2.14574 0 -0.24017 0.90447\r\n---\r\n> ASP_497 -4.68907 1.06949 5.01463 0.0041 0.31626 -0.12948 0.12267 0 0 0 0 0 0 0.18509 1.62999 -0.19217 0 -2.14574 0 -0.24017 0.9456\r\n20643,20645c20643,20645\r\n< SER_499 -6.42203 0.80606 6.68323 0.00168 0.06349 -0.21546 -1.96671 0 0 0 -0.38602 0 0 0.2755 0.05422 -0.57655 0 -0.28969 0 0.06585 -1.90645\r\n< GLY_500 -3.60963 0.47254 3.31023 2e-05 0 0.12662 -1.77345 0 0 0 0 0 0 0.36516 0 -1.51538 0 0.79816 0 0.89207 -0.93367\r\n< GLU_501 -4.95791 0.1404 4.54677 0.00812 0.31166 -0.12042 -2.70237 0 0 0 -0.54942 0 0 -0.04138 3.01143 0.30894 0 -2.72453 0 0.83967 -1.92905\r\n---\r\n> SER_499 -6.42007 0.80606 6.68323 0.00168 0.06349 -0.21546 -1.84743 0 0 0 -0.38602 0 0 0.2755 0.05422 -0.57655 0 -0.28969 0 0.06585 -1.78521\r\n> GLY_500 -3.60474 0.47254 3.31023 2e-05 0 0.12662 -1.81107 0 0 0 0 0 0 0.36516 0 -1.51538 0 0.79816 0 0.89207 -0.96639\r\n> GLU_501 -4.95714 0.1404 4.54677 0.00812 0.31166 -0.12042 -2.73996 0 0 0 -0.54942 0 0 -0.04138 3.01143 0.30894 0 -2.72453 0 0.83967 -1.96587\r\n20699c20699\r\n< THR_555 -6.86037 1.43602 3.58741 0.00893 0.05265 -0.03575 -1.76713 0 0 0 0 0 0 1.22265 0.04429 -0.19434 0 1.15175 0 -0.16745 -1.52134\r\n---\r\n> THR_555 -6.86038 1.43602 3.58741 0.00893 0.05265 -0.03575 -1.76676 0 0 0 0 0 0 1.22265 0.04429 -0.19434 0 1.15175 0 -0.16745 -1.52098\r\n20732,20734c20732,20734\r\n< ARG_588 -9.39751 1.14807 6.75212 0.01419 0.30097 -0.2591 -1.64124 0 0 0 0 -0.2394 0 0.57882 2.88321 -0.0615 0 -0.09474 0 0.3415 0.32538\r\n< GLY_589 -4.43221 0.66893 2.44144 0.00018 0 -0.02137 -2.18841 0 0 0 0 0 0 -0.06465 0 -1.39546 0 0.79816 0 0.26032 -3.93307\r\n< LEU_590 -7.15136 3.64701 3.39741 0.02564 0.07847 -0.11572 -2.11589 0 0 0 0 0 0 2.30577 2.19381 -0.28379 0 1.66147 0 0.23017 3.87301\r\n---\r\n> ARG_588 -9.39673 1.14807 6.75212 0.01419 0.30097 -0.2591 -1.61387 0 0 0 0 -0.2394 0 0.57882 2.88321 -0.0615 0 -0.09474 0 0.3415 0.35352\r\n> GLY_589 -4.4322 0.66893 2.44144 0.00018 0 -0.02137 -2.18841 0 0 0 0 0 0 -0.06465 0 -1.39546 0 0.79816 0 0.26032 -3.93306\r\n> LEU_590 -7.15201 3.64701 3.39741 0.02564 0.07847 -0.11572 -2.10922 0 0 0 0 0 0 2.30577 2.19381 -0.28379 0 1.66147 0 0.23017 3.87903\r\n20738,20740c20738,20740\r\n< LYS_594 -6.64997 0.54561 7.39858 0.01486 0.22124 0.14204 -4.5073 0 0 0 -0.70621 0 0 0.07943 2.09651 0.07041 0 -0.71458 0 -0.16188 -2.17127\r\n< ASN:N-glycosylated_595 -3.87297 1.484 2.99647 0.00948 0.49597 -0.47011 -0.19063 0 0 0 -0.01519 0 0 0.12464 0 -0.13286 0 -1.34026 0 -0.06718 -0.97864\r\n< VAL_596 -6.57034 1.21212 1.7566 0.01617 0.05045 0.02207 -1.69424 0 0 0 0 0 0 0.00441 0.35325 -0.39071 0 2.64269 0 -0.15341 -2.75094\r\n---\r\n> LYS_594 -6.64998 0.54561 7.39858 0.01486 0.22124 0.14204 -4.5073 0 0 0 -0.70621 0 0 0.07943 2.09651 0.07041 0 -0.71458 0 -0.16188 -2.17128\r\n> ASN:N-glycosylated_595 -3.84922 0.46915 2.99647 0.00951 0.49597 -0.43159 -0.28391 0 0 0 0 0 0 0.12464 0 -0.13286 0 -1.34026 0 -0.06718 -2.00926\r\n> VAL_596 -6.57027 1.21212 1.7566 0.01617 0.05045 0.02207 -1.69509 0 0 0 0 0 0 0.00441 0.35325 -0.39071 0 2.64269 0 -0.15341 -2.75171\r\n20752,20753c20752,20753\r\n< ->4)-beta-D-Glcp:->6)-branch:2-AcNH_608 -7.47465 2.33557 8.49025 0.1706 0.82923 -1.31596 -0.38897 0 0 0 -0.01519 -0.27268 0 0 0 0 0 0 0.73901 0 3.09721\r\n< ->4)-beta-D-Glcp:2-AcNH_609 -5.83524 1.07033 7.72504 0.02048 0.94576 -0.24807 -0.50753 0 0 0 0 -0.82278 0 0 0 0 0 0 0.88194 0 3.22994\r\n---\r\n> ->4)-beta-D-Glcp:->6)-branch:2-AcNH_608 -7.45402 1.32072 8.49025 0.1706 0.82923 -1.26167 -0.50433 0 0 0 0 -0.27268 0 0 0 0 0 0 0.73901 0 2.05712\r\n> ->4)-beta-D-Glcp:2-AcNH_609 -5.83645 1.07033 7.72504 0.02048 0.94576 -0.24807 -0.56776 0 0 0 0 -0.82278 0 0 0 0 0 0 0.88194 0 3.1685\r\n20759,20761c20759,20761\r\n< ->3)-alpha-L-Fucp:non-reducing_end_615 -2.10851 0.27858 2.13118 0.01956 0.14065 -0.31385 -0.34579 0 0 0 0 0 0 0 0 0 0 0 1.79558 0 1.59741\r\n< ->4)-beta-D-Glcp:2-AcNH_616 -7.82882 2.18813 9.08467 0.1737 0.79316 -0.20164 -0.65966 0 0 0 -0.40491 -0.18178 0 0 0 0 0 0 0.04567 0 3.00851\r\n< ->4)-beta-D-Glcp:2-AcNH_617 -4.87661 1.10717 5.55464 0.21746 0.70685 -0.22401 -0.45684 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.4223 0 2.11209\r\n---\r\n> ->3)-alpha-L-Fucp:non-reducing_end_615 -2.10844 0.27858 2.13118 0.01956 0.14065 -0.31385 -0.34328 0 0 0 0 0 0 0 0 0 0 0 1.79558 0 1.59999\r\n> ->4)-beta-D-Glcp:2-AcNH_616 -7.81851 1.3475 9.08467 0.1737 0.79316 -0.05485 -0.71898 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.04567 0 2.51349\r\n> ->4)-beta-D-Glcp:2-AcNH_617 -4.87652 1.10717 5.55464 0.21746 0.70685 -0.22401 -0.45684 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.4223 0 2.11218\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/genkic_sugars/KIC_test_0003.pdb /home/benchmark/working_dir/master:61997/genkic_sugars/KIC_test_0003.pdb\r\n1149c1149\r\n< ATOM 1079 1HD2 ASN A 297 13.508 12.209 124.989 1.00 0.00 H \r\n---\r\n> ATOM 1079 2HD2 ASN A 297 13.208 10.917 123.875 1.00 0.00 H \r\n4740c4740\r\n< ATOM 4670 1HD2 ASN B 297 24.149 24.445 104.087 1.00 0.00 H \r\n---\r\n> ATOM 4670 2HD2 ASN B 297 24.660 25.444 105.406 1.00 0.00 H \r\n7800c7800\r\n< ATOM 7730 1HD2 ASN C 45 29.262 -17.290 102.461 1.00 0.00 H \r\n---\r\n> ATOM 7730 2HD2 ASN C 45 30.210 -18.067 101.238 1.00 0.00 H \r\n9653c9653\r\n< ATOM 9583 1HD2 ASN C 162 15.536 10.794 116.719 1.00 0.00 H \r\n---\r\n> ATOM 9583 2HD2 ASN C 162 15.841 12.261 115.849 1.00 0.00 H \r\n20144c20144\r\n< pose -3385.72 814.231 2005.53 8.06921 124.724 -77.0031 -819.404 40.1083 -58.3892 -231.971 -58.7768 -52.1548 -6.65776 152.095 761.932 -109.057 0 116.382 37.0936 38.4992 -700.469\r\n---\r\n> pose -3385.52 806.919 2005.53 8.06932 124.724 -76.7416 -820.213 40.1083 -58.3892 -231.971 -57.8525 -52.1548 -6.65776 152.095 761.932 -109.057 0 116.382 37.0936 38.4992 -707.198\r\n20180,20181c20180,20181\r\n< VAL_36 -8.18334 16.5618 3.27072 0.01783 0.04519 -0.08061 -1.82303 0 0 0 0 0 0 -0.01934 -0.00155 -0.37491 0 2.64269 0 -0.09512 11.9603\r\n< ASP_37 -7.30922 0.93726 7.47527 0.00619 0.36077 -0.05044 -2.57773 0 0 0 -0.43028 0 0 1.12841 2.283 -0.50595 0 -2.14574 0 -0.08647 -0.91491\r\n---\r\n> VAL_36 -8.18329 16.5618 3.27072 0.01783 0.04519 -0.08061 -1.82369 0 0 0 0 0 0 -0.01934 -0.00155 -0.37491 0 2.64269 0 -0.09512 11.9597\r\n> ASP_37 -7.30899 0.93726 7.47527 0.00619 0.36077 -0.05044 -2.47506 0 0 0 -0.43028 0 0 1.12841 2.283 -0.50595 0 -2.14574 0 -0.08647 -0.81201\r\n20211,20215c20211,20215\r\n< GLN_67 -7.67271 0.46669 7.71779 0.00875 0.64077 -0.47275 -2.01046 0 0 0 0 0 0 0.02037 2.50004 -0.0947 0 -1.45095 0 -0.19632 -0.54347\r\n< TYR_68 -6.17316 0.9454 4.32102 0.02199 0.36882 -0.05522 0.14703 0 0 0 0 0 0 -0.06741 1.73949 0.14395 0 0.58223 0 -0.08022 1.89391\r\n< ASN:N-glycosylated_69 -5.75137 1.92709 5.26317 0.00818 0.59603 -0.69365 -0.8287 0 0 0 -0.56019 -0.68253 0 0.07229 0 -0.37892 0 -1.34026 0 -0.15344 -2.5223\r\n< SER_70 -4.26167 0.57971 4.54243 0.00316 0.10695 -0.49845 -1.31795 0 0 0 0 0 0 1.20658 1.92277 0.70819 0 -0.28969 0 0.27222 2.97426\r\n< THR_71 -7.3073 1.15183 5.14553 0.00659 0.07868 -0.13667 -2.20197 0 0 0 -0.49098 -0.68253 0 0.54161 0.00586 -0.43633 0 1.15175 0 0.30132 -2.8726\r\n---\r\n> GLN_67 -7.67042 0.46669 7.71779 0.00875 0.64077 -0.47275 -2.02917 0 0 0 0 0 0 0.02037 2.50004 -0.0947 0 -1.45095 0 -0.19632 -0.55991\r\n> TYR_68 -6.17322 0.9454 4.32102 0.02199 0.36882 -0.05522 0.14703 0 0 0 0 0 0 -0.06741 1.73949 0.14395 0 0.58223 0 -0.08022 1.89386\r\n> ASN:N-glycosylated_69 -5.71719 1.01212 5.26317 0.00821 0.59603 -0.78009 -0.9597 0 0 0 -0.49098 -0.68253 0 0.07229 0 -0.37892 0 -1.34026 0 -0.15344 -3.55129\r\n> SER_70 -4.26163 0.57971 4.54243 0.00316 0.10695 -0.49845 -1.31795 0 0 0 0 0 0 1.20658 1.92277 0.70819 0 -0.28969 0 0.27222 2.97429\r\n> THR_71 -7.30369 1.15183 5.14553 0.00659 0.07868 -0.13667 -2.26221 0 0 0 -0.49098 -0.68253 0 0.54161 0.00586 -0.43633 0 1.15175 0 0.30132 -2.92923\r\n20360,20361c20360,20361\r\n< ->4)-beta-D-Glcp:2-AcNH_216 -10.0383 32.8186 9.67279 0.02374 0.91394 -0.53867 -0.87067 0 0 0 -0.11153 -0.89949 0 0 0 0 0 0 1.83984 0 32.8102\r\n< ->4)-beta-D-Glcp:2-AcNH_217 -8.44717 36.9992 7.33365 0.12745 0.67424 -0.43716 -0.47267 0 0 0 -0.36604 -0.32817 0 0 0 0 0 0 1.89139 0 36.9747\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_216 -10.0066 31.9036 9.67279 0.02374 0.91394 -0.65117 -1.01114 0 0 0 -0.04232 -0.89949 0 0 0 0 0 0 1.83984 0 31.7433\r\n> ->4)-beta-D-Glcp:2-AcNH_217 -8.4471 36.9992 7.33365 0.12745 0.67424 -0.43716 -0.47267 0 0 0 -0.36604 -0.32817 0 0 0 0 0 0 1.89139 0 36.9748\r\n20371c20371\r\n< PRO_227 -4.07665 0.75114 1.42253 0.00384 0.1038 -0.06213 0.15763 0.26569 0 0 0 0 0 0.86211 0.15315 -0.97166 0 -1.64321 0 -0.15093 -3.1847\r\n---\r\n> PRO_227 -4.07677 0.75114 1.42253 0.00384 0.1038 -0.06213 0.16223 0.26569 0 0 0 0 0 0.86211 0.15315 -0.97166 0 -1.64321 0 -0.15093 -3.18021\r\n20403,20404c20403,20404\r\n< VAL_259 -7.37814 1.03223 3.45553 0.01794 0.04711 0.01223 -1.79025 0 0 0 0 0 0 0.33746 -0.00135 -0.46238 0 2.64269 0 -0.17513 -2.26206\r\n< ASP_260 -5.91001 1.62444 4.46189 0.00573 0.35228 -0.16142 -1.72705 0 0 0 0 -0.63937 0 1.0236 1.96103 -0.36303 0 -2.14574 0 -0.06338 -1.58103\r\n---\r\n> VAL_259 -7.3781 1.03223 3.45553 0.01794 0.04711 0.01223 -1.79073 0 0 0 0 0 0 0.33746 -0.00135 -0.46238 0 2.64269 0 -0.17513 -2.2625\r\n> ASP_260 -5.90983 1.62444 4.46189 0.00573 0.35228 -0.16142 -1.64705 0 0 0 0 -0.63937 0 1.0236 1.96103 -0.36303 0 -2.14574 0 -0.06338 -1.50085\r\n20434,20438c20434,20438\r\n< GLN_290 -7.71233 0.42514 7.65083 0.01305 0.76763 -0.25942 -2.01714 0 0 0 0 -0.83286 0 -0.00499 1.78054 -0.08519 0 -1.45095 0 -0.2158 -1.9415\r\n< TYR_291 -2.64586 0.29545 1.73471 0.02167 0.35429 -0.24407 0.44757 0 0 0 0 0 0 -0.04567 1.92426 0.27541 0 0.58223 0 -0.15896 2.54103\r\n< ASN:N-glycosylated_292 -5.42167 2.04594 5.0386 0.0083 0.62752 -0.56621 -0.99337 0 0 0 -0.12992 -0.58792 0 0.08471 0 -0.54652 0 -1.34026 0 -0.05892 -1.83971\r\n< SER_293 -4.67578 0.91087 4.61385 0.00365 0.03315 -0.41941 -1.79408 0 0 0 -0.23195 0 0 0.45547 0.11247 0.42392 0 -0.28969 0 0.37707 -0.48045\r\n< THR_294 -6.93873 0.34589 4.9772 0.00657 0.07306 -0.31439 -1.88684 0 0 0 0 -0.58792 0 0.38627 0.03302 -0.67075 0 1.15175 0 0.18711 -3.23777\r\n---\r\n> GLN_290 -7.71046 0.42514 7.65083 0.01305 0.76763 -0.25942 -2.03795 0 0 0 0 -0.83286 0 -0.00499 1.78054 -0.08519 0 -1.45095 0 -0.2158 -1.96044\r\n> TYR_291 -2.64593 0.29545 1.73471 0.02167 0.35429 -0.24407 0.44757 0 0 0 0 0 0 -0.04567 1.92426 0.27541 0 0.58223 0 -0.15896 2.54096\r\n> ASN:N-glycosylated_292 -5.39359 1.16028 5.0386 0.00832 0.62752 -0.53432 -1.14746 0 0 0 0 -0.58792 0 0.08471 0 -0.54652 0 -1.34026 0 -0.05892 -2.68953\r\n> SER_293 -4.67577 0.91087 4.61385 0.00365 0.03315 -0.41941 -1.79408 0 0 0 -0.23195 0 0 0.45547 0.11247 0.42392 0 -0.28969 0 0.37707 -0.48045\r\n> THR_294 -6.93638 0.34589 4.9772 0.00657 0.07306 -0.31439 -1.90522 0 0 0 0 -0.58792 0 0.38627 0.03302 -0.67075 0 1.15175 0 0.18711 -3.2538\r\n20584,20585c20584,20585\r\n< ->4)-beta-D-Glcp:2-AcNH_440 -6.57409 1.71919 6.61922 0.01947 0.82721 -0.16485 -0.81669 0 0 0 -0.42827 -0.83609 0 0 0 0 0 0 0.70534 0 1.07045\r\n< ->4)-beta-D-Glcp:2-AcNH_441 -7.25874 1.22567 7.05089 0.02116 0.81361 -0.37122 -0.44027 0 0 0 -0.62788 -0.19672 0 0 0 0 0 0 1.10592 0 1.32242\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_440 -6.55034 0.83353 6.61922 0.01947 0.82721 -0.13296 -1.0157 0 0 0 -0.29835 -0.83609 0 0 0 0 0 0 0.70534 0 0.17133\r\n> ->4)-beta-D-Glcp:2-AcNH_441 -7.25866 1.22567 7.05089 0.02116 0.81361 -0.37122 -0.44027 0 0 0 -0.62788 -0.19672 0 0 0 0 0 0 1.10592 0 1.32249\r\n20621,20622c20621,20622\r\n< HIS_477 -7.41765 0.89753 6.51469 0.01027 0.43765 -0.35891 -2.0996 0 0 0 -0.93948 0 0 -0.04277 2.19401 -0.13673 0 -0.30065 0 0.37226 -0.86939\r\n< ASN:N-glycosylated_478 -5.00106 3.01937 4.87205 0.00918 0.30074 -0.3563 -1.67163 0 0 0 -0.79725 0 0 0.00226 0 -0.89862 0 -1.34026 0 0.10981 -1.75171\r\n---\r\n> HIS_477 -7.41887 0.89753 6.51469 0.01027 0.43765 -0.35891 -2.14855 0 0 0 -0.93948 0 0 -0.04277 2.19401 -0.13673 0 -0.30065 0 0.37226 -0.91955\r\n> ASN:N-glycosylated_478 -4.98419 2.17875 4.87205 0.00921 0.30074 -0.20951 -1.69474 0 0 0 -0.54942 0 0 0.00226 0 -0.89862 0 -1.34026 0 0.10981 -2.20395\r\n20641c20641\r\n< ASP_497 -4.68912 1.06949 5.01463 0.0041 0.31626 -0.12948 0.08158 0 0 0 0 0 0 0.18509 1.62999 -0.19217 0 -2.14574 0 -0.24017 0.90447\r\n---\r\n> ASP_497 -4.68907 1.06949 5.01463 0.0041 0.31626 -0.12948 0.12267 0 0 0 0 0 0 0.18509 1.62999 -0.19217 0 -2.14574 0 -0.24017 0.9456\r\n20643,20645c20643,20645\r\n< SER_499 -6.42203 0.80606 6.68323 0.00168 0.06349 -0.21546 -1.96671 0 0 0 -0.38602 0 0 0.2755 0.05422 -0.57655 0 -0.28969 0 0.06585 -1.90645\r\n< GLY_500 -3.60963 0.47254 3.31023 2e-05 0 0.12662 -1.77345 0 0 0 0 0 0 0.36516 0 -1.51538 0 0.79816 0 0.89207 -0.93367\r\n< GLU_501 -4.95791 0.1404 4.54677 0.00812 0.31166 -0.12042 -2.70237 0 0 0 -0.54942 0 0 -0.04138 3.01143 0.30894 0 -2.72453 0 0.83967 -1.92905\r\n---\r\n> SER_499 -6.42007 0.80606 6.68323 0.00168 0.06349 -0.21546 -1.84743 0 0 0 -0.38602 0 0 0.2755 0.05422 -0.57655 0 -0.28969 0 0.06585 -1.78521\r\n> GLY_500 -3.60474 0.47254 3.31023 2e-05 0 0.12662 -1.81107 0 0 0 0 0 0 0.36516 0 -1.51538 0 0.79816 0 0.89207 -0.96639\r\n> GLU_501 -4.95714 0.1404 4.54677 0.00812 0.31166 -0.12042 -2.73996 0 0 0 -0.54942 0 0 -0.04138 3.01143 0.30894 0 -2.72453 0 0.83967 -1.96587\r\n20699c20699\r\n< THR_555 -6.96354 1.43611 3.69356 0.00893 0.05265 -0.02897 -1.78979 0 0 0 0 0 0 1.22265 0.04429 -0.19434 0 1.15175 0 -0.16745 -1.53415\r\n---\r\n> THR_555 -6.96357 1.43611 3.69356 0.00893 0.05265 -0.02897 -1.78233 0 0 0 0 0 0 1.22265 0.04429 -0.19434 0 1.15175 0 -0.16745 -1.52672\r\n20732,20734c20732,20734\r\n< ARG_588 -9.3935 1.14807 6.74349 0.01419 0.30097 -0.25482 -1.65543 0 0 0 0 -0.2394 0 0.57882 2.88321 -0.0615 0 -0.09474 0 0.3415 0.31085\r\n< GLY_589 -4.43229 0.66893 2.44144 0.00018 0 -0.02137 -2.18833 0 0 0 0 0 0 -0.06465 0 -1.39546 0 0.79816 0 0.26032 -3.93307\r\n< LEU_590 -7.14327 3.64701 3.408 0.02564 0.07847 -0.11599 -2.11927 0 0 0 0 0 0 2.30577 2.19381 -0.28379 0 1.66147 0 0.23017 3.88803\r\n---\r\n> ARG_588 -9.39287 1.14807 6.74349 0.01419 0.30097 -0.25482 -1.62475 0 0 0 0 -0.2394 0 0.57882 2.88321 -0.0615 0 -0.09474 0 0.3415 0.34216\r\n> GLY_589 -4.43228 0.66893 2.44144 0.00018 0 -0.02137 -2.18833 0 0 0 0 0 0 -0.06465 0 -1.39546 0 0.79816 0 0.26032 -3.93306\r\n> LEU_590 -7.14392 3.64701 3.408 0.02564 0.07847 -0.11599 -2.1126 0 0 0 0 0 0 2.30577 2.19381 -0.28379 0 1.66147 0 0.23017 3.89405\r\n20738,20740c20738,20740\r\n< LYS_594 -6.64997 0.54561 7.39858 0.01486 0.22124 0.14204 -4.5073 0 0 0 -0.70621 0 0 0.07943 2.09651 0.07041 0 -0.71458 0 -0.16188 -2.17127\r\n< ASN:N-glycosylated_595 -3.87293 1.484 2.99622 0.00948 0.49597 -0.47001 -0.18763 0 0 0 -0.01519 0 0 0.12464 0 -0.13286 0 -1.34026 0 -0.06718 -0.97575\r\n< VAL_596 -6.57034 1.21212 1.7566 0.01617 0.05045 0.02207 -1.69424 0 0 0 0 0 0 0.00441 0.35325 -0.39071 0 2.64269 0 -0.15341 -2.75094\r\n---\r\n> LYS_594 -6.64998 0.54561 7.39858 0.01486 0.22124 0.14204 -4.5073 0 0 0 -0.70621 0 0 0.07943 2.09651 0.07041 0 -0.71458 0 -0.16188 -2.17128\r\n> ASN:N-glycosylated_595 -3.84919 0.46915 2.99622 0.00951 0.49597 -0.43149 -0.28391 0 0 0 0 0 0 0.12464 0 -0.13286 0 -1.34026 0 -0.06718 -2.00938\r\n> VAL_596 -6.57027 1.21212 1.7566 0.01617 0.05045 0.02207 -1.69509 0 0 0 0 0 0 0.00441 0.35325 -0.39071 0 2.64269 0 -0.15341 -2.75171\r\n20752,20753c20752,20753\r\n< ->4)-beta-D-Glcp:->6)-branch:2-AcNH_608 -7.00928 2.24602 8.09009 0.1706 0.82923 -1.38388 -0.2315 0 0 0 -0.01519 -0.37021 0 0 0 0 0 0 0.73901 0 3.06489\r\n< ->4)-beta-D-Glcp:2-AcNH_609 -5.62046 1.07171 7.44573 0.02048 0.94576 -0.21456 -0.44125 0 0 0 0 -0.76868 0 0 0 0 0 0 0.88194 0 3.32068\r\n---\r\n> ->4)-beta-D-Glcp:->6)-branch:2-AcNH_608 -6.98883 1.23118 8.09009 0.1706 0.82923 -1.31929 -0.33964 0 0 0 0 -0.37021 0 0 0 0 0 0 0.73901 0 2.04213\r\n> ->4)-beta-D-Glcp:2-AcNH_609 -5.62107 1.07171 7.44573 0.02048 0.94576 -0.21456 -0.48945 0 0 0 0 -0.76868 0 0 0 0 0 0 0.88194 0 3.27187\r\n20759,20761c20759,20761\r\n< ->3)-alpha-L-Fucp:non-reducing_end_615 -2.10851 0.27858 2.13118 0.01956 0.14065 -0.31385 -0.34579 0 0 0 0 0 0 0 0 0 0 0 1.79558 0 1.59741\r\n< ->4)-beta-D-Glcp:2-AcNH_616 -7.82882 2.18813 9.08467 0.1737 0.79316 -0.20164 -0.65966 0 0 0 -0.40491 -0.18178 0 0 0 0 0 0 0.04567 0 3.00851\r\n< ->4)-beta-D-Glcp:2-AcNH_617 -4.87661 1.10717 5.55464 0.21746 0.70685 -0.22401 -0.45684 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.4223 0 2.11209\r\n---\r\n> ->3)-alpha-L-Fucp:non-reducing_end_615 -2.10844 0.27858 2.13118 0.01956 0.14065 -0.31385 -0.34328 0 0 0 0 0 0 0 0 0 0 0 1.79558 0 1.59999\r\n> ->4)-beta-D-Glcp:2-AcNH_616 -7.81851 1.3475 9.08467 0.1737 0.79316 -0.05485 -0.71898 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.04567 0 2.51349\r\n> ->4)-beta-D-Glcp:2-AcNH_617 -4.87652 1.10717 5.55464 0.21746 0.70685 -0.22401 -0.45684 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.4223 0 2.11218\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/genkic_sugars/KIC_test_0004.pdb /home/benchmark/working_dir/master:61997/genkic_sugars/KIC_test_0004.pdb\r\n1149c1149\r\n< ATOM 1079 1HD2 ASN A 297 12.959 12.207 124.832 1.00 0.00 H \r\n---\r\n> ATOM 1079 2HD2 ASN A 297 12.983 10.835 123.775 1.00 0.00 H \r\n4740c4740\r\n< ATOM 4670 1HD2 ASN B 297 24.149 24.445 104.087 1.00 0.00 H \r\n---\r\n> ATOM 4670 2HD2 ASN B 297 24.660 25.444 105.406 1.00 0.00 H \r\n7800c7800\r\n< ATOM 7730 1HD2 ASN C 45 29.262 -17.290 102.461 1.00 0.00 H \r\n---\r\n> ATOM 7730 2HD2 ASN C 45 30.210 -18.067 101.238 1.00 0.00 H \r\n9653c9653\r\n< ATOM 9583 1HD2 ASN C 162 15.536 10.794 116.719 1.00 0.00 H \r\n---\r\n> ATOM 9583 2HD2 ASN C 162 15.841 12.261 115.849 1.00 0.00 H \r\n20144c20144\r\n< pose -3381.96 880.537 2011.36 8.06764 124.65 -75.9971 -817.231 40.1083 -58.3892 -231.971 -57.8995 -49.8506 -6.65776 152.095 761.932 -109.057 0 116.382 36.3344 38.4992 -619.048\r\n---\r\n> pose -3381.76 873.225 2011.36 8.06775 124.65 -75.722 -818.121 40.1083 -58.3892 -231.971 -56.9752 -49.8506 -6.65776 152.095 761.932 -109.057 0 116.382 36.3344 38.4992 -625.85\r\n20180,20181c20180,20181\r\n< VAL_36 -6.82675 1.10559 3.02867 0.01783 0.04519 -0.07686 -1.86176 0 0 0 0 0 0 -0.01934 -0.00155 -0.37491 0 2.64269 0 -0.09512 -2.41631\r\n< ASP_37 -7.08531 1.19226 6.66947 0.00619 0.36077 0.02966 -2.5889 0 0 0 -0.43028 0 0 1.12841 2.283 -0.50595 0 -2.14574 0 -0.08647 -1.17288\r\n---\r\n> VAL_36 -6.82673 1.10559 3.02867 0.01783 0.04519 -0.07686 -1.86176 0 0 0 0 0 0 -0.01934 -0.00155 -0.37491 0 2.64269 0 -0.09512 -2.41629\r\n> ASP_37 -7.08527 1.19226 6.66947 0.00619 0.36077 0.02966 -2.5431 0 0 0 -0.43028 0 0 1.12841 2.283 -0.50595 0 -2.14574 0 -0.08647 -1.12704\r\n20211,20215c20211,20215\r\n< GLN_67 -7.64105 0.60934 7.67159 0.00875 0.64077 -0.34927 -2.15029 0 0 0 0 0 0 0.02037 2.50004 -0.0947 0 -1.45095 0 -0.19632 -0.43171\r\n< TYR_68 -6.21897 0.9454 4.36359 0.02199 0.36882 -0.06215 0.12873 0 0 0 0 0 0 -0.06741 1.73949 0.14395 0 0.58223 0 -0.08022 1.86544\r\n< ASN:N-glycosylated_69 -5.6237 2.07365 5.16003 0.00661 0.52222 -0.6281 -0.59451 0 0 0 -0.06921 -0.27976 0 0.07229 0 -0.37892 0 -1.34026 0 -0.15344 -1.2331\r\n< SER_70 -4.20703 0.57971 4.48623 0.00316 0.10695 -0.50706 -1.31984 0 0 0 0 0 0 1.20658 1.92277 0.70819 0 -0.28969 0 0.27222 2.96219\r\n< THR_71 -6.94499 1.60252 4.78767 0.00659 0.07868 -0.18144 -1.97611 0 0 0 0 -0.27976 0 0.54161 0.00586 -0.43633 0 1.15175 0 0.30132 -1.34263\r\n---\r\n> GLN_67 -7.63837 0.60934 7.67159 0.00875 0.64077 -0.34927 -2.16946 0 0 0 0 0 0 0.02037 2.50004 -0.0947 0 -1.45095 0 -0.19632 -0.44821\r\n> TYR_68 -6.21908 0.9454 4.36359 0.02199 0.36882 -0.06215 0.12886 0 0 0 0 0 0 -0.06741 1.73949 0.14395 0 0.58223 0 -0.08022 1.86548\r\n> ASN:N-glycosylated_69 -5.59218 1.15869 5.16003 0.00664 0.52222 -0.70773 -0.76592 0 0 0 0 -0.27976 0 0.07229 0 -0.37892 0 -1.34026 0 -0.15344 -2.29834\r\n> SER_70 -4.20702 0.57971 4.48623 0.00316 0.10695 -0.50706 -1.31984 0 0 0 0 0 0 1.20658 1.92277 0.70819 0 -0.28969 0 0.27222 2.96219\r\n> THR_71 -6.94345 1.60252 4.78767 0.00659 0.07868 -0.18144 -2.01109 0 0 0 0 -0.27976 0 0.54161 0.00586 -0.43633 0 1.15175 0 0.30132 -1.37607\r\n20360,20361c20360,20361\r\n< ->4)-beta-D-Glcp:2-AcNH_216 -9.06414 14.6047 9.38276 0.02374 0.91394 -0.43413 -0.53373 0 0 0 -0.39831 -0.47736 0 0 0 0 0 0 1.83984 0 15.8573\r\n< ->4)-beta-D-Glcp:2-AcNH_217 -8.02682 75.8408 9.29182 0.12745 0.67424 -0.16867 0.11637 0 0 0 -0.41836 -0.00326 0 0 0 0 0 0 0.85012 0 78.2837\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_216 -9.03237 13.6898 9.38276 0.02374 0.91394 -0.54663 -0.6742 0 0 0 -0.3291 -0.47736 0 0 0 0 0 0 1.83984 0 14.7904\r\n> ->4)-beta-D-Glcp:2-AcNH_217 -8.02675 75.8408 9.29182 0.12745 0.67424 -0.16867 0.11637 0 0 0 -0.41836 -0.00326 0 0 0 0 0 0 0.85012 0 78.2838\r\n20371c20371\r\n< PRO_227 -4.07665 0.75114 1.42253 0.00384 0.1038 -0.06213 0.15763 0.26569 0 0 0 0 0 0.86211 0.15315 -0.97166 0 -1.64321 0 -0.15093 -3.1847\r\n---\r\n> PRO_227 -4.07677 0.75114 1.42253 0.00384 0.1038 -0.06213 0.16223 0.26569 0 0 0 0 0 0.86211 0.15315 -0.97166 0 -1.64321 0 -0.15093 -3.18021\r\n20403,20404c20403,20404\r\n< VAL_259 -7.37814 1.03223 3.45553 0.01794 0.04711 0.01223 -1.79025 0 0 0 0 0 0 0.33746 -0.00135 -0.46238 0 2.64269 0 -0.17513 -2.26206\r\n< ASP_260 -5.91001 1.62444 4.46189 0.00573 0.35228 -0.16142 -1.72705 0 0 0 0 -0.63937 0 1.0236 1.96103 -0.36303 0 -2.14574 0 -0.06338 -1.58103\r\n---\r\n> VAL_259 -7.3781 1.03223 3.45553 0.01794 0.04711 0.01223 -1.79073 0 0 0 0 0 0 0.33746 -0.00135 -0.46238 0 2.64269 0 -0.17513 -2.2625\r\n> ASP_260 -5.90983 1.62444 4.46189 0.00573 0.35228 -0.16142 -1.64705 0 0 0 0 -0.63937 0 1.0236 1.96103 -0.36303 0 -2.14574 0 -0.06338 -1.50085\r\n20434,20438c20434,20438\r\n< GLN_290 -7.71233 0.42514 7.65083 0.01305 0.76763 -0.25942 -2.01714 0 0 0 0 -0.83286 0 -0.00499 1.78054 -0.08519 0 -1.45095 0 -0.2158 -1.9415\r\n< TYR_291 -2.64586 0.29545 1.73471 0.02167 0.35429 -0.24407 0.44757 0 0 0 0 0 0 -0.04567 1.92426 0.27541 0 0.58223 0 -0.15896 2.54103\r\n< ASN:N-glycosylated_292 -5.42167 2.04594 5.0386 0.0083 0.62752 -0.56621 -0.99337 0 0 0 -0.12992 -0.58792 0 0.08471 0 -0.54652 0 -1.34026 0 -0.05892 -1.83971\r\n< SER_293 -4.67578 0.91087 4.61385 0.00365 0.03315 -0.41941 -1.79408 0 0 0 -0.23195 0 0 0.45547 0.11247 0.42392 0 -0.28969 0 0.37707 -0.48045\r\n< THR_294 -6.93873 0.34589 4.9772 0.00657 0.07306 -0.31439 -1.88684 0 0 0 0 -0.58792 0 0.38627 0.03302 -0.67075 0 1.15175 0 0.18711 -3.23777\r\n---\r\n> GLN_290 -7.71046 0.42514 7.65083 0.01305 0.76763 -0.25942 -2.03795 0 0 0 0 -0.83286 0 -0.00499 1.78054 -0.08519 0 -1.45095 0 -0.2158 -1.96044\r\n> TYR_291 -2.64593 0.29545 1.73471 0.02167 0.35429 -0.24407 0.44757 0 0 0 0 0 0 -0.04567 1.92426 0.27541 0 0.58223 0 -0.15896 2.54096\r\n> ASN:N-glycosylated_292 -5.39359 1.16028 5.0386 0.00832 0.62752 -0.53432 -1.14746 0 0 0 0 -0.58792 0 0.08471 0 -0.54652 0 -1.34026 0 -0.05892 -2.68953\r\n> SER_293 -4.67577 0.91087 4.61385 0.00365 0.03315 -0.41941 -1.79408 0 0 0 -0.23195 0 0 0.45547 0.11247 0.42392 0 -0.28969 0 0.37707 -0.48045\r\n> THR_294 -6.93638 0.34589 4.9772 0.00657 0.07306 -0.31439 -1.90522 0 0 0 0 -0.58792 0 0.38627 0.03302 -0.67075 0 1.15175 0 0.18711 -3.2538\r\n20584,20585c20584,20585\r\n< ->4)-beta-D-Glcp:2-AcNH_440 -6.57409 1.71919 6.61922 0.01947 0.82721 -0.16485 -0.81669 0 0 0 -0.42827 -0.83609 0 0 0 0 0 0 0.70534 0 1.07045\r\n< ->4)-beta-D-Glcp:2-AcNH_441 -7.25874 1.22567 7.05089 0.02116 0.81361 -0.37122 -0.44027 0 0 0 -0.62788 -0.19672 0 0 0 0 0 0 1.10592 0 1.32242\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_440 -6.55034 0.83353 6.61922 0.01947 0.82721 -0.13296 -1.0157 0 0 0 -0.29835 -0.83609 0 0 0 0 0 0 0.70534 0 0.17133\r\n> ->4)-beta-D-Glcp:2-AcNH_441 -7.25866 1.22567 7.05089 0.02116 0.81361 -0.37122 -0.44027 0 0 0 -0.62788 -0.19672 0 0 0 0 0 0 1.10592 0 1.32249\r\n20621,20622c20621,20622\r\n< HIS_477 -7.41765 0.89753 6.51469 0.01027 0.43765 -0.35891 -2.0996 0 0 0 -0.93948 0 0 -0.04277 2.19401 -0.13673 0 -0.30065 0 0.37226 -0.86939\r\n< ASN:N-glycosylated_478 -5.00106 3.01937 4.87205 0.00918 0.30074 -0.3563 -1.67163 0 0 0 -0.79725 0 0 0.00226 0 -0.89862 0 -1.34026 0 0.10981 -1.75171\r\n---\r\n> HIS_477 -7.41887 0.89753 6.51469 0.01027 0.43765 -0.35891 -2.14855 0 0 0 -0.93948 0 0 -0.04277 2.19401 -0.13673 0 -0.30065 0 0.37226 -0.91955\r\n> ASN:N-glycosylated_478 -4.98419 2.17875 4.87205 0.00921 0.30074 -0.20951 -1.69474 0 0 0 -0.54942 0 0 0.00226 0 -0.89862 0 -1.34026 0 0.10981 -2.20395\r\n20641c20641\r\n< ASP_497 -4.68912 1.06949 5.01463 0.0041 0.31626 -0.12948 0.08158 0 0 0 0 0 0 0.18509 1.62999 -0.19217 0 -2.14574 0 -0.24017 0.90447\r\n---\r\n> ASP_497 -4.68907 1.06949 5.01463 0.0041 0.31626 -0.12948 0.12267 0 0 0 0 0 0 0.18509 1.62999 -0.19217 0 -2.14574 0 -0.24017 0.9456\r\n20643,20645c20643,20645\r\n< SER_499 -6.42203 0.80606 6.68323 0.00168 0.06349 -0.21546 -1.96671 0 0 0 -0.38602 0 0 0.2755 0.05422 -0.57655 0 -0.28969 0 0.06585 -1.90645\r\n< GLY_500 -3.60963 0.47254 3.31023 2e-05 0 0.12662 -1.77345 0 0 0 0 0 0 0.36516 0 -1.51538 0 0.79816 0 0.89207 -0.93367\r\n< GLU_501 -4.95791 0.1404 4.54677 0.00812 0.31166 -0.12042 -2.70237 0 0 0 -0.54942 0 0 -0.04138 3.01143 0.30894 0 -2.72453 0 0.83967 -1.92905\r\n---\r\n> SER_499 -6.42007 0.80606 6.68323 0.00168 0.06349 -0.21546 -1.84743 0 0 0 -0.38602 0 0 0.2755 0.05422 -0.57655 0 -0.28969 0 0.06585 -1.78521\r\n> GLY_500 -3.60474 0.47254 3.31023 2e-05 0 0.12662 -1.81107 0 0 0 0 0 0 0.36516 0 -1.51538 0 0.79816 0 0.89207 -0.96639\r\n> GLU_501 -4.95714 0.1404 4.54677 0.00812 0.31166 -0.12042 -2.73996 0 0 0 -0.54942 0 0 -0.04138 3.01143 0.30894 0 -2.72453 0 0.83967 -1.96587\r\n20699c20699\r\n< THR_555 -6.83907 1.43602 3.58842 0.00893 0.05265 -0.07895 -1.75201 0 0 0 0 0 0 1.22265 0.04429 -0.19434 0 1.15175 0 -0.16745 -1.52711\r\n---\r\n> THR_555 -6.83909 1.43602 3.58842 0.00893 0.05265 -0.07895 -1.74912 0 0 0 0 0 0 1.22265 0.04429 -0.19434 0 1.15175 0 -0.16745 -1.52425\r\n20732,20734c20732,20734\r\n< ARG_588 -9.3859 1.14807 6.72152 0.01419 0.30097 -0.24891 -1.66408 0 0 0 0 -0.2394 0 0.57882 2.88321 -0.0615 0 -0.09474 0 0.3415 0.29375\r\n< GLY_589 -4.4318 0.66893 2.44144 0.00018 0 -0.02137 -2.18877 0 0 0 0 0 0 -0.06465 0 -1.39546 0 0.79816 0 0.26032 -3.93301\r\n< LEU_590 -7.13798 3.64701 3.4077 0.02564 0.07847 -0.11572 -2.11885 0 0 0 0 0 0 2.30577 2.19381 -0.28379 0 1.66147 0 0.23017 3.89373\r\n---\r\n> ARG_588 -9.38559 1.14807 6.72152 0.01419 0.30097 -0.24397 -1.62809 0 0 0 0 -0.2394 0 0.57882 2.88321 -0.0615 0 -0.09474 0 0.3415 0.33498\r\n> GLY_589 -4.43179 0.66893 2.44144 0.00018 0 -0.02137 -2.18877 0 0 0 0 0 0 -0.06465 0 -1.39546 0 0.79816 0 0.26032 -3.93301\r\n> LEU_590 -7.13862 3.64701 3.4077 0.02564 0.07847 -0.11572 -2.11218 0 0 0 0 0 0 2.30577 2.19381 -0.28379 0 1.66147 0 0.23017 3.89975\r\n20738,20740c20738,20740\r\n< LYS_594 -6.64997 0.54561 7.39858 0.01486 0.22124 0.14204 -4.5073 0 0 0 -0.70621 0 0 0.07943 2.09651 0.07041 0 -0.71458 0 -0.16188 -2.17127\r\n< ASN:N-glycosylated_595 -3.87292 1.484 2.99622 0.00948 0.49597 -0.47001 -0.18763 0 0 0 -0.01519 0 0 0.12464 0 -0.13286 0 -1.34026 0 -0.06718 -0.97575\r\n< VAL_596 -6.57034 1.21212 1.7566 0.01617 0.05045 0.02207 -1.69424 0 0 0 0 0 0 0.00441 0.35325 -0.39071 0 2.64269 0 -0.15341 -2.75094\r\n---\r\n> LYS_594 -6.64998 0.54561 7.39858 0.01486 0.22124 0.14204 -4.5073 0 0 0 -0.70621 0 0 0.07943 2.09651 0.07041 0 -0.71458 0 -0.16188 -2.17128\r\n> ASN:N-glycosylated_595 -3.84919 0.46915 2.99622 0.00951 0.49597 -0.43149 -0.28391 0 0 0 0 0 0 0.12464 0 -0.13286 0 -1.34026 0 -0.06718 -2.00938\r\n> VAL_596 -6.57027 1.21212 1.7566 0.01617 0.05045 0.02207 -1.69509 0 0 0 0 0 0 0.00441 0.35325 -0.39071 0 2.64269 0 -0.15341 -2.75171\r\n20752,20753c20752,20753\r\n< ->4)-beta-D-Glcp:->6)-branch:2-AcNH_608 -7.13198 2.42903 8.15681 0.1706 0.82923 -1.37502 -0.30093 0 0 0 -0.01519 -0.4741 0 0 0 0 0 0 0.73901 0 3.02745\r\n< ->4)-beta-D-Glcp:2-AcNH_609 -6.33401 10.7942 8.63147 0.02048 0.94576 -0.17835 0.05299 0 0 0 0 -0.2394 0 0 0 0 0 0 0.88194 0 14.5751\r\n---\r\n> ->4)-beta-D-Glcp:->6)-branch:2-AcNH_608 -7.11171 1.41419 8.15681 0.1706 0.82923 -1.30855 -0.41494 0 0 0 0 -0.4741 0 0 0 0 0 0 0.73901 0 2.00054\r\n> ->4)-beta-D-Glcp:2-AcNH_609 -6.33484 10.7942 8.63147 0.02048 0.94576 -0.17835 0.00079 0 0 0 0 -0.2394 0 0 0 0 0 0 0.88194 0 14.522\r\n20759,20761c20759,20761\r\n< ->3)-alpha-L-Fucp:non-reducing_end_615 -2.10851 0.27858 2.13118 0.01956 0.14065 -0.31385 -0.34579 0 0 0 0 0 0 0 0 0 0 0 1.79558 0 1.59741\r\n< ->4)-beta-D-Glcp:2-AcNH_616 -7.82882 2.18813 9.08467 0.1737 0.79316 -0.20164 -0.65966 0 0 0 -0.40491 -0.18178 0 0 0 0 0 0 0.04567 0 3.00851\r\n< ->4)-beta-D-Glcp:2-AcNH_617 -4.87661 1.10717 5.55464 0.21746 0.70685 -0.22401 -0.45684 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.4223 0 2.11209\r\n---\r\n> ->3)-alpha-L-Fucp:non-reducing_end_615 -2.10844 0.27858 2.13118 0.01956 0.14065 -0.31385 -0.34328 0 0 0 0 0 0 0 0 0 0 0 1.79558 0 1.59999\r\n> ->4)-beta-D-Glcp:2-AcNH_616 -7.81851 1.3475 9.08467 0.1737 0.79316 -0.05485 -0.71898 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.04567 0 2.51349\r\n> ->4)-beta-D-Glcp:2-AcNH_617 -4.87652 1.10717 5.55464 0.21746 0.70685 -0.22401 -0.45684 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.4223 0 2.11218\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/genkic_sugars/KIC_test_0005.pdb /home/benchmark/working_dir/master:61997/genkic_sugars/KIC_test_0005.pdb\r\n1149c1149\r\n< ATOM 1079 1HD2 ASN A 297 12.842 12.195 124.805 1.00 0.00 H \r\n---\r\n> ATOM 1079 2HD2 ASN A 297 12.888 10.814 123.761 1.00 0.00 H \r\n4740c4740\r\n< ATOM 4670 1HD2 ASN B 297 24.149 24.445 104.087 1.00 0.00 H \r\n---\r\n> ATOM 4670 2HD2 ASN B 297 24.660 25.444 105.406 1.00 0.00 H \r\n7800c7800\r\n< ATOM 7730 1HD2 ASN C 45 29.262 -17.290 102.461 1.00 0.00 H \r\n---\r\n> ATOM 7730 2HD2 ASN C 45 30.210 -18.067 101.238 1.00 0.00 H \r\n9653c9653\r\n< ATOM 9583 1HD2 ASN C 162 15.536 10.794 116.719 1.00 0.00 H \r\n---\r\n> ATOM 9583 2HD2 ASN C 162 15.841 12.261 115.849 1.00 0.00 H \r\n20144c20144\r\n< pose -3379.47 739.535 2008.4 8.06771 124.641 -76.7979 -818.301 40.1083 -58.3892 -231.971 -58.2816 -49.8593 -6.65776 152.095 761.932 -109.057 0 116.382 34.2988 38.4992 -764.831\r\n---\r\n> pose -3379.27 732.223 2008.4 8.06781 124.641 -76.5233 -819.218 40.1083 -58.3892 -231.971 -57.3573 -49.8593 -6.65776 152.095 761.932 -109.057 0 116.382 34.2988 38.4992 -771.661\r\n20180,20181c20180,20181\r\n< VAL_36 -6.61245 1.10479 3.08238 0.01783 0.04519 -0.07597 -1.91381 0 0 0 0 0 0 -0.01934 -0.00155 -0.37491 0 2.64269 0 -0.09512 -2.20026\r\n< ASP_37 -6.99141 1.41542 6.48506 0.00619 0.36077 -0.00357 -2.59522 0 0 0 -0.43028 0 0 1.12841 2.283 -0.50595 0 -2.14574 0 -0.08647 -1.07977\r\n---\r\n> VAL_36 -6.61243 1.10479 3.08238 0.01783 0.04519 -0.07597 -1.91381 0 0 0 0 0 0 -0.01934 -0.00155 -0.37491 0 2.64269 0 -0.09512 -2.20024\r\n> ASP_37 -6.99137 1.41542 6.48506 0.00619 0.36077 -0.00357 -2.56196 0 0 0 -0.43028 0 0 1.12841 2.283 -0.50595 0 -2.14574 0 -0.08647 -1.04647\r\n20211,20213c20211,20213\r\n< GLN_67 -7.66321 0.61371 7.68876 0.00875 0.64077 -0.35545 -2.16286 0 0 0 0 0 0 0.02037 2.50004 -0.0947 0 -1.45095 0 -0.19632 -0.45109\r\n< TYR_68 -6.22447 0.9454 4.36722 0.02199 0.36882 -0.06714 0.12679 0 0 0 0 0 0 -0.06741 1.73949 0.14395 0 0.58223 0 -0.08022 1.85664\r\n< ASN:N-glycosylated_69 -5.60666 2.07802 5.15115 0.00668 0.51308 -0.63985 -0.56388 0 0 0 -0.06921 -0.23345 0 0.07229 0 -0.37892 0 -1.34026 0 -0.15344 -1.16446\r\n---\r\n> GLN_67 -7.66047 0.61371 7.68876 0.00875 0.64077 -0.35545 -2.18137 0 0 0 0 0 0 0.02037 2.50004 -0.0947 0 -1.45095 0 -0.19632 -0.46686\r\n> TYR_68 -6.22459 0.9454 4.36722 0.02199 0.36882 -0.06714 0.12721 0 0 0 0 0 0 -0.06741 1.73949 0.14395 0 0.58223 0 -0.08022 1.85694\r\n> ASN:N-glycosylated_69 -5.57556 1.16306 5.15115 0.0067 0.51308 -0.71975 -0.74897 0 0 0 0 -0.23345 0 0.07229 0 -0.37892 0 -1.34026 0 -0.15344 -2.24407\r\n20215c20215\r\n< THR_71 -6.84395 1.29447 4.72791 0.00659 0.07868 -0.22618 -1.96329 0 0 0 0 -0.23345 0 0.54161 0.00586 -0.43633 0 1.15175 0 0.30132 -1.59501\r\n---\r\n> THR_71 -6.84268 1.29447 4.72791 0.00659 0.07868 -0.22618 -1.99405 0 0 0 0 -0.23345 0 0.54161 0.00586 -0.43633 0 1.15175 0 0.30132 -1.6245\r\n20360,20361c20360,20361\r\n< ->4)-beta-D-Glcp:2-AcNH_216 -9.00132 18.6485 9.51472 0.02374 0.91394 -0.52359 -0.55186 0 0 0 -0.37484 -0.5117 0 0 0 0 0 0 1.83984 0 19.9775\r\n< ->4)-beta-D-Glcp:2-AcNH_217 -7.00627 3.40758 8.22731 0.12745 0.67424 -0.34359 -0.13508 0 0 0 -0.60941 -0.00622 0 0 0 0 0 0 1.31201 0 5.64803\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_216 -8.96955 17.7336 9.51472 0.02374 0.91394 -0.63609 -0.69233 0 0 0 -0.30563 -0.5117 0 0 0 0 0 0 1.83984 0 18.9105\r\n> ->4)-beta-D-Glcp:2-AcNH_217 -7.0062 3.40758 8.22731 0.12745 0.67424 -0.34359 -0.13508 0 0 0 -0.60941 -0.00622 0 0 0 0 0 0 1.31201 0 5.6481\r\n20371c20371\r\n< PRO_227 -4.07665 0.75114 1.42253 0.00384 0.1038 -0.06213 0.15763 0.26569 0 0 0 0 0 0.86211 0.15315 -0.97166 0 -1.64321 0 -0.15093 -3.1847\r\n---\r\n> PRO_227 -4.07677 0.75114 1.42253 0.00384 0.1038 -0.06213 0.16223 0.26569 0 0 0 0 0 0.86211 0.15315 -0.97166 0 -1.64321 0 -0.15093 -3.18021\r\n20403,20404c20403,20404\r\n< VAL_259 -7.37814 1.03223 3.45553 0.01794 0.04711 0.01223 -1.79025 0 0 0 0 0 0 0.33746 -0.00135 -0.46238 0 2.64269 0 -0.17513 -2.26206\r\n< ASP_260 -5.91001 1.62444 4.46189 0.00573 0.35228 -0.16142 -1.72705 0 0 0 0 -0.63937 0 1.0236 1.96103 -0.36303 0 -2.14574 0 -0.06338 -1.58103\r\n---\r\n> VAL_259 -7.3781 1.03223 3.45553 0.01794 0.04711 0.01223 -1.79073 0 0 0 0 0 0 0.33746 -0.00135 -0.46238 0 2.64269 0 -0.17513 -2.2625\r\n> ASP_260 -5.90983 1.62444 4.46189 0.00573 0.35228 -0.16142 -1.64705 0 0 0 0 -0.63937 0 1.0236 1.96103 -0.36303 0 -2.14574 0 -0.06338 -1.50085\r\n20434,20438c20434,20438\r\n< GLN_290 -7.71233 0.42514 7.65083 0.01305 0.76763 -0.25942 -2.01714 0 0 0 0 -0.83286 0 -0.00499 1.78054 -0.08519 0 -1.45095 0 -0.2158 -1.9415\r\n< TYR_291 -2.64586 0.29545 1.73471 0.02167 0.35429 -0.24407 0.44757 0 0 0 0 0 0 -0.04567 1.92426 0.27541 0 0.58223 0 -0.15896 2.54103\r\n< ASN:N-glycosylated_292 -5.42167 2.04594 5.0386 0.0083 0.62752 -0.56621 -0.99337 0 0 0 -0.12992 -0.58792 0 0.08471 0 -0.54652 0 -1.34026 0 -0.05892 -1.83971\r\n< SER_293 -4.67578 0.91087 4.61385 0.00365 0.03315 -0.41941 -1.79408 0 0 0 -0.23195 0 0 0.45547 0.11247 0.42392 0 -0.28969 0 0.37707 -0.48045\r\n< THR_294 -6.93873 0.34589 4.9772 0.00657 0.07306 -0.31439 -1.88684 0 0 0 0 -0.58792 0 0.38627 0.03302 -0.67075 0 1.15175 0 0.18711 -3.23777\r\n---\r\n> GLN_290 -7.71046 0.42514 7.65083 0.01305 0.76763 -0.25942 -2.03795 0 0 0 0 -0.83286 0 -0.00499 1.78054 -0.08519 0 -1.45095 0 -0.2158 -1.96044\r\n> TYR_291 -2.64593 0.29545 1.73471 0.02167 0.35429 -0.24407 0.44757 0 0 0 0 0 0 -0.04567 1.92426 0.27541 0 0.58223 0 -0.15896 2.54096\r\n> ASN:N-glycosylated_292 -5.39359 1.16028 5.0386 0.00832 0.62752 -0.53432 -1.14746 0 0 0 0 -0.58792 0 0.08471 0 -0.54652 0 -1.34026 0 -0.05892 -2.68953\r\n> SER_293 -4.67577 0.91087 4.61385 0.00365 0.03315 -0.41941 -1.79408 0 0 0 -0.23195 0 0 0.45547 0.11247 0.42392 0 -0.28969 0 0.37707 -0.48045\r\n> THR_294 -6.93638 0.34589 4.9772 0.00657 0.07306 -0.31439 -1.90522 0 0 0 0 -0.58792 0 0.38627 0.03302 -0.67075 0 1.15175 0 0.18711 -3.2538\r\n20584,20585c20584,20585\r\n< ->4)-beta-D-Glcp:2-AcNH_440 -6.57409 1.71919 6.61922 0.01947 0.82721 -0.16485 -0.81669 0 0 0 -0.42827 -0.83609 0 0 0 0 0 0 0.70534 0 1.07045\r\n< ->4)-beta-D-Glcp:2-AcNH_441 -7.25917 1.22567 7.05089 0.02116 0.81361 -0.37122 -0.44027 0 0 0 -0.62788 -0.19672 0 0 0 0 0 0 1.10592 0 1.32198\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_440 -6.55034 0.83353 6.61922 0.01947 0.82721 -0.13296 -1.0157 0 0 0 -0.29835 -0.83609 0 0 0 0 0 0 0.70534 0 0.17133\r\n> ->4)-beta-D-Glcp:2-AcNH_441 -7.2591 1.22567 7.05089 0.02116 0.81361 -0.37122 -0.44027 0 0 0 -0.62788 -0.19672 0 0 0 0 0 0 1.10592 0 1.32205\r\n20621,20622c20621,20622\r\n< HIS_477 -7.41765 0.89753 6.51469 0.01027 0.43765 -0.35891 -2.0996 0 0 0 -0.93948 0 0 -0.04277 2.19401 -0.13673 0 -0.30065 0 0.37226 -0.86939\r\n< ASN:N-glycosylated_478 -5.00106 3.01937 4.87205 0.00918 0.30074 -0.3563 -1.67163 0 0 0 -0.79725 0 0 0.00226 0 -0.89862 0 -1.34026 0 0.10981 -1.75171\r\n---\r\n> HIS_477 -7.41887 0.89753 6.51469 0.01027 0.43765 -0.35891 -2.14855 0 0 0 -0.93948 0 0 -0.04277 2.19401 -0.13673 0 -0.30065 0 0.37226 -0.91955\r\n> ASN:N-glycosylated_478 -4.98419 2.17875 4.87205 0.00921 0.30074 -0.20951 -1.69474 0 0 0 -0.54942 0 0 0.00226 0 -0.89862 0 -1.34026 0 0.10981 -2.20395\r\n20641c20641\r\n< ASP_497 -4.68912 1.06949 5.01463 0.0041 0.31626 -0.12948 0.08158 0 0 0 0 0 0 0.18509 1.62999 -0.19217 0 -2.14574 0 -0.24017 0.90447\r\n---\r\n> ASP_497 -4.68907 1.06949 5.01463 0.0041 0.31626 -0.12948 0.12267 0 0 0 0 0 0 0.18509 1.62999 -0.19217 0 -2.14574 0 -0.24017 0.9456\r\n20643,20645c20643,20645\r\n< SER_499 -6.42203 0.80606 6.68323 0.00168 0.06349 -0.21546 -1.96671 0 0 0 -0.38602 0 0 0.2755 0.05422 -0.57655 0 -0.28969 0 0.06585 -1.90645\r\n< GLY_500 -3.60963 0.47254 3.31023 2e-05 0 0.12662 -1.77345 0 0 0 0 0 0 0.36516 0 -1.51538 0 0.79816 0 0.89207 -0.93367\r\n< GLU_501 -4.95791 0.1404 4.54677 0.00812 0.31166 -0.12042 -2.70237 0 0 0 -0.54942 0 0 -0.04138 3.01143 0.30894 0 -2.72453 0 0.83967 -1.92905\r\n---\r\n> SER_499 -6.42007 0.80606 6.68323 0.00168 0.06349 -0.21546 -1.84743 0 0 0 -0.38602 0 0 0.2755 0.05422 -0.57655 0 -0.28969 0 0.06585 -1.78521\r\n> GLY_500 -3.60474 0.47254 3.31023 2e-05 0 0.12662 -1.81107 0 0 0 0 0 0 0.36516 0 -1.51538 0 0.79816 0 0.89207 -0.96639\r\n> GLU_501 -4.95714 0.1404 4.54677 0.00812 0.31166 -0.12042 -2.73996 0 0 0 -0.54942 0 0 -0.04138 3.01143 0.30894 0 -2.72453 0 0.83967 -1.96587\r\n20699c20699\r\n< THR_555 -6.8243 1.43602 3.57276 0.00893 0.05265 -0.07115 -1.75382 0 0 0 0 0 0 1.22265 0.04429 -0.19434 0 1.15175 0 -0.16745 -1.52201\r\n---\r\n> THR_555 -6.82431 1.43602 3.57276 0.00893 0.05265 -0.07115 -1.75236 0 0 0 0 0 0 1.22265 0.04429 -0.19434 0 1.15175 0 -0.16745 -1.52057\r\n20732,20734c20732,20734\r\n< ARG_588 -9.38731 1.14807 6.72556 0.01419 0.30097 -0.25061 -1.66147 0 0 0 0 -0.2394 0 0.57882 2.88321 -0.0615 0 -0.09474 0 0.3415 0.29727\r\n< GLY_589 -4.43178 0.66893 2.44144 0.00018 0 -0.02137 -2.18877 0 0 0 0 0 0 -0.06465 0 -1.39546 0 0.79816 0 0.26032 -3.933\r\n< LEU_590 -7.13836 3.64701 3.4077 0.02564 0.07847 -0.11572 -2.11824 0 0 0 0 0 0 2.30577 2.19381 -0.28379 0 1.66147 0 0.23017 3.89395\r\n---\r\n> ARG_588 -9.38705 1.14807 6.72556 0.01419 0.30097 -0.24468 -1.62514 0 0 0 0 -0.2394 0 0.57882 2.88321 -0.0615 0 -0.09474 0 0.3415 0.3398\r\n> GLY_589 -4.43178 0.66893 2.44144 0.00018 0 -0.02137 -2.18877 0 0 0 0 0 0 -0.06465 0 -1.39546 0 0.79816 0 0.26032 -3.93299\r\n> LEU_590 -7.139 3.64701 3.4077 0.02564 0.07847 -0.11572 -2.11158 0 0 0 0 0 0 2.30577 2.19381 -0.28379 0 1.66147 0 0.23017 3.89997\r\n20738,20740c20738,20740\r\n< LYS_594 -6.64997 0.54561 7.39858 0.01486 0.22124 0.14204 -4.5073 0 0 0 -0.70621 0 0 0.07943 2.09651 0.07041 0 -0.71458 0 -0.16188 -2.17127\r\n< ASN:N-glycosylated_595 -3.87293 1.484 2.99622 0.00948 0.49597 -0.47001 -0.18763 0 0 0 -0.01519 0 0 0.12464 0 -0.13286 0 -1.34026 0 -0.06718 -0.97575\r\n< VAL_596 -6.57034 1.21212 1.7566 0.01617 0.05045 0.02207 -1.69424 0 0 0 0 0 0 0.00441 0.35325 -0.39071 0 2.64269 0 -0.15341 -2.75094\r\n---\r\n> LYS_594 -6.64998 0.54561 7.39858 0.01486 0.22124 0.14204 -4.5073 0 0 0 -0.70621 0 0 0.07943 2.09651 0.07041 0 -0.71458 0 -0.16188 -2.17128\r\n> ASN:N-glycosylated_595 -3.84919 0.46915 2.99622 0.00951 0.49597 -0.43149 -0.28391 0 0 0 0 0 0 0.12464 0 -0.13286 0 -1.34026 0 -0.06718 -2.00938\r\n> VAL_596 -6.57027 1.21212 1.7566 0.01617 0.05045 0.02207 -1.69509 0 0 0 0 0 0 0.00441 0.35325 -0.39071 0 2.64269 0 -0.15341 -2.75171\r\n20752,20753c20752,20753\r\n< ->4)-beta-D-Glcp:->6)-branch:2-AcNH_608 -7.13064 2.2486 8.15241 0.1706 0.82923 -1.34931 -0.32162 0 0 0 -0.01519 -0.5117 0 0 0 0 0 0 0.73901 0 2.81139\r\n< ->4)-beta-D-Glcp:2-AcNH_609 -6.55256 14.8706 8.95067 0.02048 0.94576 -0.17705 0.1421 0 0 0 0 -0.2394 0 0 0 0 0 0 0.88194 0 18.8425\r\n---\r\n> ->4)-beta-D-Glcp:->6)-branch:2-AcNH_608 -7.11037 1.23376 8.15241 0.1706 0.82923 -1.28411 -0.43839 0 0 0 0 -0.5117 0 0 0 0 0 0 0.73901 0 1.78044\r\n> ->4)-beta-D-Glcp:2-AcNH_609 -6.55354 14.8706 8.95067 0.02048 0.94576 -0.17705 0.08745 0 0 0 0 -0.2394 0 0 0 0 0 0 0.88194 0 18.7869\r\n20759,20761c20759,20761\r\n< ->3)-alpha-L-Fucp:non-reducing_end_615 -2.10851 0.27858 2.13118 0.01956 0.14065 -0.31385 -0.34579 0 0 0 0 0 0 0 0 0 0 0 1.79558 0 1.59741\r\n< ->4)-beta-D-Glcp:2-AcNH_616 -7.82882 2.18813 9.08467 0.1737 0.79316 -0.20164 -0.65966 0 0 0 -0.40491 -0.18178 0 0 0 0 0 0 0.04567 0 3.00851\r\n< ->4)-beta-D-Glcp:2-AcNH_617 -4.87661 1.10717 5.55464 0.21746 0.70685 -0.22401 -0.45684 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.4223 0 2.11209\r\n---\r\n> ->3)-alpha-L-Fucp:non-reducing_end_615 -2.10844 0.27858 2.13118 0.01956 0.14065 -0.31385 -0.34328 0 0 0 0 0 0 0 0 0 0 0 1.79558 0 1.59999\r\n> ->4)-beta-D-Glcp:2-AcNH_616 -7.81851 1.3475 9.08467 0.1737 0.79316 -0.05485 -0.71898 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.04567 0 2.51349\r\n> ->4)-beta-D-Glcp:2-AcNH_617 -4.87652 1.10717 5.55464 0.21746 0.70685 -0.22401 -0.45684 0 0 0 -0.15709 -0.18178 0 0 0 0 0 0 0.4223 0 2.11218\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/genkic_sugars/score.sc /home/benchmark/working_dir/master:61997/genkic_sugars/score.sc\r\n3,7c3,7\r\n< SCORE: -734.161 -6.658 -3381.080 761.932 -818.258 8.068 124.649 768.106 2009.701 -57.552 -231.971 -50.032 -58.389 -75.873 152.095 -109.057 40.108 38.499 116.382 35.170 0.000 KIC_test_0001\r\n< SCORE: -802.775 -6.658 -3383.048 761.932 -820.860 8.069 124.701 713.521 2004.199 -59.363 -231.971 -51.744 -58.389 -76.691 152.095 -109.057 40.108 38.499 116.382 35.500 0.000 KIC_test_0002\r\n< SCORE: -700.469 -6.658 -3385.723 761.932 -819.404 8.069 124.724 814.231 2005.534 -58.777 -231.971 -52.155 -58.389 -77.003 152.095 -109.057 40.108 38.499 116.382 37.094 0.000 KIC_test_0003\r\n< SCORE: -619.048 -6.658 -3381.959 761.932 -817.231 8.068 124.650 880.537 2011.359 -57.899 -231.971 -49.851 -58.389 -75.997 152.095 -109.057 40.108 38.499 116.382 36.334 0.000 KIC_test_0004\r\n< SCORE: -764.831 -6.658 -3379.472 761.932 -818.301 8.068 124.641 739.535 2008.398 -58.282 -231.971 -49.859 -58.389 -76.798 152.095 -109.057 40.108 38.499 116.382 34.299 0.000 KIC_test_0005\r\n---\r\n> SCORE: -740.931 -6.658 -3380.879 761.932 -819.120 8.068 124.649 760.794 2009.701 -56.628 -231.971 -50.032 -58.389 -75.594 152.095 -109.057 40.108 38.499 116.382 35.170 0.000 KIC_test_0001\r\n> SCORE: -809.627 -6.658 -3382.844 761.932 -821.769 8.069 124.701 706.209 2004.199 -58.439 -231.971 -51.744 -58.389 -76.450 152.095 -109.057 40.108 38.499 116.382 35.500 0.000 KIC_test_0002\r\n> SCORE: -707.198 -6.658 -3385.517 761.932 -820.213 8.069 124.724 806.919 2005.534 -57.852 -231.971 -52.155 -58.389 -76.742 152.095 -109.057 40.108 38.499 116.382 37.094 0.000 KIC_test_0003\r\n> SCORE: -625.850 -6.658 -3381.759 761.932 -818.121 8.068 124.650 873.225 2011.359 -56.975 -231.971 -49.851 -58.389 -75.722 152.095 -109.057 40.108 38.499 116.382 36.334 0.000 KIC_test_0004\r\n> SCORE: -771.661 -6.658 -3379.272 761.932 -819.218 8.068 124.641 732.223 2008.398 -57.357 -231.971 -49.859 -58.389 -76.523 152.095 -109.057 40.108 38.499 116.382 34.299 0.000 KIC_test_0005\r\n", "state": "failed" }, "geometric_solvation": { "log": "", "state": "passed" }, "glycan_anomers": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/glycan_anomers/anomers_0001.pdb and /home/benchmark/working_dir/master:61997/glycan_anomers/anomers_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/glycan_anomers/log and /home/benchmark/working_dir/master:61997/glycan_anomers/log differ\r\nFiles /home/benchmark/working_dir/master:61996/glycan_anomers/score.sc and /home/benchmark/working_dir/master:61997/glycan_anomers/score.sc differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycan_anomers/anomers_0001.pdb /home/benchmark/working_dir/master:61997/glycan_anomers/anomers_0001.pdb\r\n2c2\r\n< LINK OG1 THR B 4 C2 SIA B1004 1.46 \r\n---\r\n> LINK OG1 THR B 4 C2 SIA B1004 1.45 \r\n4,6c4,6\r\n< LINK O3 NAG A 951 C1 FUC A 952 1.48 \r\n< LINK O4 NAG A 951 C1 NAG A 953 1.49 \r\n< LINK O4 NAG A 953 C1 BMA A 954 1.49 \r\n---\r\n> LINK O3 NAG A 951 C1 FUC A 952 1.49 \r\n> LINK O4 NAG A 951 C1 NAG A 953 1.48 \r\n> LINK O4 NAG A 953 C1 BMA A 954 1.50 \r\n8,88c8,88\r\n< ATOM 1 N THR A 291 35.842 100.075 49.817 1.00 11.71 A N \r\n< ATOM 2 CA THR A 291 34.457 99.731 50.103 1.00 9.20 A C \r\n< ATOM 3 C THR A 291 34.108 98.384 49.480 1.00 15.05 A C \r\n< ATOM 4 O THR A 291 33.181 97.694 49.916 1.00 13.66 A O \r\n< ATOM 5 CB THR A 291 33.483 100.846 49.606 1.00 6.81 A C \r\n< ATOM 6 OG1 THR A 291 33.681 101.054 48.194 1.00 9.99 A O \r\n< ATOM 7 CG2 THR A 291 33.713 102.195 50.371 1.00 10.02 A C \r\n< ATOM 8 H THR A 291 36.051 101.000 49.451 1.00 14.05 A H \r\n< ATOM 9 HA THR A 291 34.344 99.642 51.183 1.00 11.04 A H \r\n< ATOM 10 HB THR A 291 32.455 100.527 49.769 1.00 8.17 A H \r\n< ATOM 11 HG1 THR A 291 33.005 101.651 47.865 1.00 11.99 A H \r\n< ATOM 12 1HG2 THR A 291 33.013 102.940 50.003 1.00 12.02 A H \r\n< ATOM 13 2HG2 THR A 291 33.548 102.041 51.444 1.00 12.02 A H \r\n< ATOM 14 3HG2 THR A 291 34.729 102.549 50.212 1.00 12.02 A H \r\n< ATOM 15 N ASN A 292 34.885 98.008 48.471 1.00 13.02 A N \r\n< ATOM 16 CA ASN A 292 34.735 96.723 47.794 1.00 13.68 A C \r\n< ATOM 17 C ASN A 292 35.940 95.833 48.080 1.00 13.01 A C \r\n< ATOM 18 O ASN A 292 36.166 94.820 47.412 1.00 12.58 A O \r\n< ATOM 19 CB ASN A 292 34.535 96.931 46.285 1.00 13.58 A C \r\n< ATOM 20 CG ASN A 292 33.861 95.728 45.577 1.00 22.06 A C \r\n< ATOM 21 OD1 ASN A 292 32.889 95.147 46.087 1.00 20.55 A O \r\n< ATOM 22 ND2 ASN A 292 34.386 95.371 44.423 1.00 14.07 A N \r\n< ATOM 23 H ASN A 292 35.608 98.645 48.170 1.00 15.62 A H \r\n< ATOM 24 HA ASN A 292 33.855 96.224 48.198 1.00 16.42 A H \r\n< ATOM 25 1HB ASN A 292 33.912 97.816 46.115 1.00 16.30 A H \r\n< ATOM 26 2HB ASN A 292 35.504 97.129 45.809 1.00 16.30 A H \r\n< ATOM 27 1HD2 ASN A 292 34.003 94.612 43.902 1.00 16.88 A H \r\n< ATOM 28 N GLY A 293 36.734 96.214 49.079 1.00 10.27 A N \r\n< ATOM 29 CA GLY A 293 37.933 95.484 49.422 1.00 9.90 A C \r\n< ATOM 30 C GLY A 293 38.643 94.968 48.164 1.00 10.32 A C \r\n< ATOM 31 O GLY A 293 39.882 94.970 48.101 1.00 12.25 A O \r\n< ATOM 32 H GLY A 293 36.486 97.050 49.602 1.00 12.32 A H \r\n< ATOM 33 1HA GLY A 293 38.605 96.132 49.981 1.00 11.88 A H \r\n< ATOM 34 2HA GLY A 293 37.672 94.648 50.075 1.00 11.88 A H \r\n< HETATM 35 C1 NAG A 951 33.809 94.257 43.612 1.00 16.70 L C \r\n< HETATM 36 C2 NAG A 951 33.997 94.618 42.108 1.00 13.12 L C \r\n< HETATM 37 C3 NAG A 951 33.414 93.476 41.253 1.00 15.00 L C \r\n< HETATM 38 O3 NAG A 951 33.580 93.800 39.865 1.00 17.61 L O \r\n< HETATM 39 C4 NAG A 951 34.180 92.181 41.609 1.00 14.57 L C \r\n< HETATM 40 C5 NAG A 951 33.984 91.882 43.123 1.00 18.49 L C \r\n< HETATM 41 O5 NAG A 951 34.492 93.019 43.912 1.00 15.39 L O \r\n< HETATM 42 O4 NAG A 951 33.700 91.088 40.825 1.00 20.11 L O \r\n< HETATM 43 C6 NAG A 951 34.754 90.647 43.536 1.00 18.19 L C \r\n< HETATM 44 O6 NAG A 951 34.409 90.232 44.860 1.00 21.52 L O \r\n< HETATM 45 N2 NAG A 951 33.282 95.865 41.818 1.00 16.16 L N \r\n< HETATM 46 C7 NAG A 951 33.946 97.018 41.797 1.00 22.82 L C \r\n< HETATM 47 C8 NAG A 951 33.221 98.304 41.541 1.00 17.15 L C \r\n< HETATM 48 O7 NAG A 951 35.173 97.032 41.995 1.00 16.17 L O \r\n< HETATM 49 H1 NAG A 951 32.741 94.153 43.854 1.00 20.04 L H \r\n< HETATM 50 H2 NAG A 951 35.074 94.717 41.899 1.00 15.74 L H \r\n< HETATM 51 H3 NAG A 951 32.345 93.376 41.472 1.00 18.00 L H \r\n< HETATM 52 H4 NAG A 951 35.249 92.340 41.393 1.00 17.48 L H \r\n< HETATM 53 H5 NAG A 951 32.908 91.732 43.329 1.00 22.19 L H \r\n< HETATM 54 1H6 NAG A 951 35.832 90.864 43.505 1.00 21.83 L H \r\n< HETATM 55 2H6 NAG A 951 34.515 89.823 42.845 1.00 21.83 L H \r\n< HETATM 56 HO6 NAG A 951 34.814 89.361 45.037 1.00 25.82 L H \r\n< HETATM 57 HN2 NAG A 951 32.318 95.837 41.571 1.00 19.39 L H \r\n< HETATM 58 H81 NAG A 951 32.558 98.519 42.390 1.00 20.58 L H \r\n< HETATM 59 H82 NAG A 951 32.580 98.195 40.652 1.00 20.58 L H \r\n< HETATM 60 H83 NAG A 951 33.946 99.103 41.349 1.00 20.58 L H \r\n< HETATM 61 C1 FUC A 952 32.302 94.300 39.313 1.00 19.26 M C \r\n< HETATM 62 C2 FUC A 952 32.585 95.239 38.092 1.00 19.53 M C \r\n< HETATM 63 C3 FUC A 952 33.206 94.367 36.984 1.00 19.68 M C \r\n< HETATM 64 O3 FUC A 952 33.477 95.176 35.833 1.00 24.39 M O \r\n< HETATM 65 C4 FUC A 952 32.222 93.216 36.622 1.00 22.48 M C \r\n< HETATM 66 C5 FUC A 952 31.985 92.365 37.903 1.00 27.06 M C \r\n< HETATM 67 O5 FUC A 952 31.401 93.218 38.961 1.00 22.50 M O \r\n< HETATM 68 O2 FUC A 952 33.523 96.244 38.462 1.00 22.90 M O \r\n< HETATM 69 O4 FUC A 952 30.983 93.745 36.141 1.00 21.19 M O \r\n< HETATM 70 C6 FUC A 952 31.042 91.195 37.641 1.00 24.74 M C \r\n< HETATM 71 H1 FUC A 952 31.769 94.862 40.094 1.00 23.11 M H \r\n< HETATM 72 H2 FUC A 952 31.649 95.708 37.747 1.00 23.44 M H \r\n< HETATM 73 H3 FUC A 952 34.156 93.960 37.362 1.00 23.62 M H \r\n< HETATM 74 HO3 FUC A 952 33.970 94.642 35.176 1.00 29.27 M H \r\n< HETATM 75 H4 FUC A 952 32.688 92.598 35.840 1.00 26.98 M H \r\n< HETATM 76 H5 FUC A 952 32.950 91.960 38.247 1.00 32.47 M H \r\n< HETATM 77 HO2 FUC A 952 34.008 96.538 37.653 1.00 27.48 M H \r\n< HETATM 78 HO4 FUC A 952 30.289 93.607 36.816 1.00 25.43 M H \r\n< HETATM 79 1H6 FUC A 952 31.020 90.550 38.537 1.00 29.69 M H \r\n< HETATM 80 2H6 FUC A 952 30.033 91.580 37.433 1.00 29.69 M H \r\n< HETATM 81 3H6 FUC A 952 31.410 90.621 36.776 1.00 29.69 M H \r\n---\r\n> ATOM 1 N THR A 291 35.810 100.058 49.837 1.00 11.71 A N \r\n> ATOM 2 CA THR A 291 34.434 99.655 50.101 1.00 9.20 A C \r\n> ATOM 3 C THR A 291 34.128 98.336 49.411 1.00 15.05 A C \r\n> ATOM 4 O THR A 291 33.284 97.561 49.870 1.00 13.66 A O \r\n> ATOM 5 CB THR A 291 33.425 100.753 49.635 1.00 6.81 A C \r\n> ATOM 6 OG1 THR A 291 33.618 101.014 48.233 1.00 9.99 A O \r\n> ATOM 7 CG2 THR A 291 33.596 102.074 50.443 1.00 10.02 A C \r\n> ATOM 8 H THR A 291 35.993 101.006 49.532 1.00 14.05 A H \r\n> ATOM 9 HA THR A 291 34.319 99.513 51.178 1.00 11.04 A H \r\n> ATOM 10 HB THR A 291 32.404 100.383 49.782 1.00 8.17 A H \r\n> ATOM 11 HG1 THR A 291 32.917 101.589 47.915 1.00 11.99 A H \r\n> ATOM 12 1HG2 THR A 291 32.872 102.806 50.093 1.00 12.02 A H \r\n> ATOM 13 2HG2 THR A 291 33.431 101.878 51.504 1.00 12.02 A H \r\n> ATOM 14 3HG2 THR A 291 34.602 102.466 50.299 1.00 12.02 A H \r\n> ATOM 15 N ASN A 292 34.834 98.077 48.317 1.00 13.02 A N \r\n> ATOM 16 CA ASN A 292 34.690 96.838 47.562 1.00 13.68 A C \r\n> ATOM 17 C ASN A 292 35.935 95.961 47.750 1.00 13.01 A C \r\n> ATOM 18 O ASN A 292 36.193 95.050 46.970 1.00 12.58 A O \r\n> ATOM 19 CB ASN A 292 34.428 97.138 46.075 1.00 13.58 A C \r\n> ATOM 20 CG ASN A 292 33.701 96.000 45.327 1.00 22.06 A C \r\n> ATOM 21 OD1 ASN A 292 32.488 95.807 45.498 1.00 20.55 A O \r\n> ATOM 22 ND2 ASN A 292 34.440 95.275 44.503 1.00 14.07 A N \r\n> ATOM 23 H ASN A 292 35.499 98.775 48.006 1.00 15.62 A H \r\n> ATOM 24 HA ASN A 292 33.839 96.286 47.966 1.00 16.42 A H \r\n> ATOM 25 1HB ASN A 292 33.802 98.033 46.000 1.00 16.30 A H \r\n> ATOM 26 2HB ASN A 292 35.369 97.361 45.563 1.00 16.30 A H \r\n> ATOM 27 2HD2 ASN A 292 35.420 95.473 44.401 1.00 16.88 A H \r\n> ATOM 28 N GLY A 293 36.711 96.264 48.788 1.00 10.27 A N \r\n> ATOM 29 CA GLY A 293 37.927 95.516 49.065 1.00 9.90 A C \r\n> ATOM 30 C GLY A 293 38.636 95.121 47.772 1.00 10.32 A C \r\n> ATOM 31 O GLY A 293 39.878 95.062 47.736 1.00 12.25 A O \r\n> ATOM 32 H GLY A 293 36.443 97.023 49.403 1.00 12.32 A H \r\n> ATOM 33 1HA GLY A 293 38.588 96.115 49.677 1.00 11.88 A H \r\n> ATOM 34 2HA GLY A 293 37.672 94.625 49.637 1.00 11.88 A H \r\n> HETATM 35 C1 NAG A 951 33.837 94.194 43.679 1.00 16.70 L C \r\n> HETATM 36 C2 NAG A 951 34.016 94.572 42.175 1.00 13.12 L C \r\n> HETATM 37 C3 NAG A 951 33.436 93.439 41.310 1.00 15.00 L C \r\n> HETATM 38 O3 NAG A 951 33.622 93.771 39.917 1.00 17.61 L O \r\n> HETATM 39 C4 NAG A 951 34.198 92.142 41.646 1.00 14.57 L C \r\n> HETATM 40 C5 NAG A 951 34.004 91.832 43.164 1.00 18.49 L C \r\n> HETATM 41 O5 NAG A 951 34.518 92.947 43.963 1.00 15.39 L O \r\n> HETATM 42 O4 NAG A 951 33.711 91.064 40.865 1.00 20.11 L O \r\n> HETATM 43 C6 NAG A 951 34.735 90.574 43.574 1.00 18.19 L C \r\n> HETATM 44 O6 NAG A 951 34.462 90.248 44.931 1.00 21.52 L O \r\n> HETATM 45 N2 NAG A 951 33.286 95.815 41.913 1.00 16.16 L N \r\n> HETATM 46 C7 NAG A 951 33.937 96.971 41.876 1.00 22.82 L C \r\n> HETATM 47 C8 NAG A 951 33.209 98.254 41.596 1.00 17.15 L C \r\n> HETATM 48 O7 NAG A 951 35.155 96.988 42.080 1.00 16.17 L O \r\n> HETATM 49 H1 NAG A 951 32.769 94.108 43.928 1.00 20.04 L H \r\n> HETATM 50 H2 NAG A 951 35.093 94.692 41.964 1.00 15.74 L H \r\n> HETATM 51 H3 NAG A 951 32.364 93.325 41.510 1.00 18.00 L H \r\n> HETATM 52 H4 NAG A 951 35.265 92.294 41.433 1.00 17.48 L H \r\n> HETATM 53 H5 NAG A 951 32.928 91.706 43.362 1.00 22.19 L H \r\n> HETATM 54 1H6 NAG A 951 35.813 90.726 43.453 1.00 21.83 L H \r\n> HETATM 55 2H6 NAG A 951 34.398 89.742 42.943 1.00 21.83 L H \r\n> HETATM 56 HO6 NAG A 951 35.028 89.500 45.211 1.00 25.82 L H \r\n> HETATM 57 HN2 NAG A 951 32.305 95.790 41.756 1.00 19.39 L H \r\n> HETATM 58 H81 NAG A 951 32.336 98.333 42.259 1.00 20.58 L H \r\n> HETATM 59 H82 NAG A 951 32.835 98.246 40.563 1.00 20.58 L H \r\n> HETATM 60 H83 NAG A 951 33.904 99.100 41.708 1.00 20.58 L H \r\n> HETATM 61 C1 FUC A 952 32.357 94.322 39.350 1.00 19.26 M C \r\n> HETATM 62 C2 FUC A 952 32.672 95.232 38.110 1.00 19.53 M C \r\n> HETATM 63 C3 FUC A 952 33.262 94.333 37.000 1.00 19.68 M C \r\n> HETATM 64 O3 FUC A 952 33.555 95.139 35.843 1.00 24.39 M O \r\n> HETATM 65 C4 FUC A 952 32.236 93.219 36.654 1.00 22.48 M C \r\n> HETATM 66 C5 FUC A 952 31.961 92.389 37.950 1.00 27.06 M C \r\n> HETATM 67 O5 FUC A 952 31.428 93.269 39.006 1.00 22.50 M O \r\n> HETATM 68 O2 FUC A 952 33.606 96.250 38.446 1.00 22.90 M O \r\n> HETATM 69 O4 FUC A 952 31.021 93.786 36.159 1.00 21.19 M O \r\n> HETATM 70 C6 FUC A 952 30.943 91.286 37.723 1.00 24.74 M C \r\n> HETATM 71 H1 FUC A 952 31.849 94.920 40.121 1.00 23.11 M H \r\n> HETATM 72 H2 FUC A 952 31.734 95.692 37.764 1.00 23.44 M H \r\n> HETATM 73 H3 FUC A 952 34.207 93.901 37.371 1.00 23.62 M H \r\n> HETATM 74 HO3 FUC A 952 34.444 94.908 35.503 1.00 29.27 M H \r\n> HETATM 75 H4 FUC A 952 32.675 92.568 35.880 1.00 26.98 M H \r\n> HETATM 76 H5 FUC A 952 32.903 91.931 38.294 1.00 32.47 M H \r\n> HETATM 77 HO2 FUC A 952 33.948 96.662 37.616 1.00 27.48 M H \r\n> HETATM 78 HO4 FUC A 952 30.336 93.769 36.869 1.00 25.43 M H \r\n> HETATM 79 1H6 FUC A 952 30.822 90.708 38.654 1.00 29.69 M H \r\n> HETATM 80 2H6 FUC A 952 29.979 91.740 37.435 1.00 29.69 M H \r\n> HETATM 81 3H6 FUC A 952 31.307 90.633 36.919 1.00 29.69 M H \r\n90,155c90,155\r\n< HETATM 83 C1 NAG A 953 34.869 90.420 40.183 1.00 15.43 N C \r\n< HETATM 84 C2 NAG A 953 34.529 88.922 39.835 1.00 20.15 N C \r\n< HETATM 85 C3 NAG A 953 35.809 88.275 39.249 1.00 22.56 N C \r\n< HETATM 86 C4 NAG A 953 36.274 89.068 38.004 1.00 19.33 N C \r\n< HETATM 87 O4 NAG A 953 37.496 88.474 37.555 1.00 20.88 N O \r\n< HETATM 88 C5 NAG A 953 36.548 90.553 38.426 1.00 16.70 N C \r\n< HETATM 89 O5 NAG A 953 35.332 91.140 39.010 1.00 17.49 N O \r\n< HETATM 90 O3 NAG A 953 35.522 86.919 38.874 1.00 20.25 N O \r\n< HETATM 91 C6 NAG A 953 36.942 91.410 37.228 1.00 20.13 N C \r\n< HETATM 92 O6 NAG A 953 37.356 92.709 37.642 1.00 19.73 N O \r\n< HETATM 93 N2 NAG A 953 34.152 88.201 41.071 1.00 25.08 N N \r\n< HETATM 94 C7 NAG A 953 32.878 87.948 41.374 1.00 22.03 N C \r\n< HETATM 95 C8 NAG A 953 32.528 87.240 42.649 1.00 27.33 N C \r\n< HETATM 96 O7 NAG A 953 31.973 88.297 40.601 1.00 28.94 N O \r\n< HETATM 97 H1 NAG A 953 35.722 90.445 40.877 1.00 18.52 N H \r\n< HETATM 98 H2 NAG A 953 33.714 88.908 39.093 1.00 24.18 N H \r\n< HETATM 99 H3 NAG A 953 36.596 88.275 40.015 1.00 27.07 N H \r\n< HETATM 100 H4 NAG A 953 35.511 89.008 37.206 1.00 23.20 N H \r\n< HETATM 101 H5 NAG A 953 37.370 90.575 39.162 1.00 20.04 N H \r\n< HETATM 102 HO3 NAG A 953 35.897 86.738 37.966 1.00 24.30 N H \r\n< HETATM 103 1H6 NAG A 953 36.060 91.516 36.572 1.00 24.16 N H \r\n< HETATM 104 2H6 NAG A 953 37.758 90.930 36.687 1.00 24.16 N H \r\n< HETATM 105 HO6 NAG A 953 38.262 92.886 37.289 1.00 23.68 N H \r\n< HETATM 106 HN2 NAG A 953 34.868 87.780 41.619 1.00 30.10 N H \r\n< HETATM 107 H81 NAG A 953 33.210 87.549 43.455 1.00 32.80 N H \r\n< HETATM 108 H82 NAG A 953 32.654 86.156 42.517 1.00 32.80 N H \r\n< HETATM 109 H83 NAG A 953 31.471 87.430 42.897 1.00 32.80 N H \r\n< HETATM 110 C1 BMA A 954 37.352 87.880 36.196 1.00 27.56 O C \r\n< HETATM 111 C2 BMA A 954 38.764 87.603 35.627 1.00 26.28 O C \r\n< HETATM 112 O2 BMA A 954 39.454 86.657 36.452 1.00 29.67 O O \r\n< HETATM 113 C3 BMA A 954 38.618 87.071 34.206 1.00 36.04 O C \r\n< HETATM 114 C4 BMA A 954 37.788 85.793 34.275 1.00 32.62 O C \r\n< HETATM 115 C5 BMA A 954 36.402 86.129 34.857 1.00 31.05 O C \r\n< HETATM 116 O5 BMA A 954 36.548 86.677 36.213 1.00 22.08 O O \r\n< HETATM 117 O3 BMA A 954 39.912 86.789 33.673 1.00 39.45 O O \r\n< HETATM 118 O4 BMA A 954 37.654 85.239 32.973 1.00 32.86 O O \r\n< HETATM 119 C6 BMA A 954 35.542 84.886 34.915 1.00 22.54 O C \r\n< HETATM 120 O6 BMA A 954 36.244 83.791 35.485 1.00 26.81 O O \r\n< HETATM 121 H1 BMA A 954 36.816 88.591 35.550 1.00 33.07 O H \r\n< HETATM 122 H2 BMA A 954 39.312 88.561 35.605 1.00 31.54 O H \r\n< HETATM 123 H3 BMA A 954 38.123 87.826 33.583 1.00 43.25 O H \r\n< HETATM 124 H4 BMA A 954 38.297 85.079 34.932 1.00 39.14 O H \r\n< HETATM 125 H5 BMA A 954 35.912 86.872 34.216 1.00 37.26 O H \r\n< HETATM 126 HO3 BMA A 954 39.826 86.307 32.807 1.00 47.34 O H \r\n< HETATM 127 HO4 BMA A 954 37.025 85.779 32.452 1.00 39.43 O H \r\n< HETATM 128 1H6 BMA A 954 35.248 84.621 33.892 1.00 27.05 O H \r\n< HETATM 129 2H6 BMA A 954 34.652 85.098 35.519 1.00 27.05 O H \r\n< HETATM 130 HO6 BMA A 954 36.208 83.852 36.465 1.00 32.17 O H \r\n< HETATM 131 C1 XYP A 955 40.300 87.383 37.439 1.00 32.34 P C \r\n< HETATM 132 C2 XYP A 955 40.462 86.546 38.749 1.00 24.13 P C \r\n< HETATM 133 C3 XYP A 955 41.257 87.409 39.759 1.00 48.49 P C \r\n< HETATM 134 O3 XYP A 955 41.465 86.676 40.972 1.00 46.67 P O \r\n< HETATM 135 C4 XYP A 955 42.624 87.794 39.132 1.00 35.61 P C \r\n< HETATM 136 C5 XYP A 955 42.381 88.577 37.820 1.00 32.17 P C \r\n< HETATM 137 O5 XYP A 955 41.587 87.759 36.882 1.00 39.17 P O \r\n< HETATM 138 O2 XYP A 955 39.185 86.222 39.293 1.00 44.33 P O \r\n< HETATM 139 O4 XYP A 955 43.346 88.606 40.051 1.00 51.13 P O \r\n< HETATM 140 H1 XYP A 955 39.822 88.343 37.682 1.00 38.81 P H \r\n< HETATM 141 H2 XYP A 955 41.020 85.613 38.525 1.00 28.96 P H \r\n< HETATM 142 H3 XYP A 955 40.666 88.317 39.988 1.00 58.19 P H \r\n< HETATM 143 HO3 XYP A 955 42.249 87.044 41.435 1.00 56.00 P H \r\n< HETATM 144 H4 XYP A 955 43.200 86.875 38.930 1.00 42.73 P H \r\n< HETATM 145 1H5 XYP A 955 43.353 88.802 37.361 1.00 38.60 P H \r\n< HETATM 146 2H5 XYP A 955 41.847 89.514 38.044 1.00 38.60 P H \r\n< HETATM 147 HO2 XYP A 955 39.300 85.828 40.184 1.00 53.20 P H \r\n< HETATM 148 HO4 XYP A 955 42.838 89.437 40.235 1.00 61.36 P H \r\n---\r\n> HETATM 83 C1 NAG A 953 34.864 90.403 40.208 1.00 15.43 N C \r\n> HETATM 84 C2 NAG A 953 34.512 88.917 39.838 1.00 20.15 N C \r\n> HETATM 85 C3 NAG A 953 35.789 88.263 39.247 1.00 22.56 N C \r\n> HETATM 86 C4 NAG A 953 36.257 89.075 38.001 1.00 19.33 N C \r\n> HETATM 87 O4 NAG A 953 37.488 88.502 37.545 1.00 20.88 N O \r\n> HETATM 88 C5 NAG A 953 36.542 90.547 38.439 1.00 16.70 N C \r\n> HETATM 89 O5 NAG A 953 35.328 91.136 39.042 1.00 17.49 N O \r\n> HETATM 90 O3 NAG A 953 35.502 86.916 38.861 1.00 20.25 N O \r\n> HETATM 91 C6 NAG A 953 36.919 91.409 37.236 1.00 20.13 N C \r\n> HETATM 92 O6 NAG A 953 37.344 92.702 37.638 1.00 19.73 N O \r\n> HETATM 93 N2 NAG A 953 34.125 88.185 41.071 1.00 25.08 N N \r\n> HETATM 94 C7 NAG A 953 32.847 88.001 41.380 1.00 22.03 N C \r\n> HETATM 95 C8 NAG A 953 32.466 87.268 42.638 1.00 27.33 N C \r\n> HETATM 96 O7 NAG A 953 31.948 88.423 40.635 1.00 28.94 N O \r\n> HETATM 97 H1 NAG A 953 35.721 90.410 40.897 1.00 18.52 N H \r\n> HETATM 98 H2 NAG A 953 33.694 88.907 39.096 1.00 24.18 N H \r\n> HETATM 99 H3 NAG A 953 36.585 88.263 40.010 1.00 27.07 N H \r\n> HETATM 100 H4 NAG A 953 35.490 89.021 37.220 1.00 23.20 N H \r\n> HETATM 101 H5 NAG A 953 37.367 90.560 39.170 1.00 20.04 N H \r\n> HETATM 102 HO3 NAG A 953 35.834 86.762 37.956 1.00 24.30 N H \r\n> HETATM 103 1H6 NAG A 953 36.022 91.511 36.587 1.00 24.16 N H \r\n> HETATM 104 2H6 NAG A 953 37.726 90.919 36.668 1.00 24.16 N H \r\n> HETATM 105 HO6 NAG A 953 38.303 92.703 37.796 1.00 23.68 N H \r\n> HETATM 106 HN2 NAG A 953 34.828 87.744 41.606 1.00 30.10 N H \r\n> HETATM 107 H81 NAG A 953 33.076 87.637 43.480 1.00 32.80 N H \r\n> HETATM 108 H82 NAG A 953 32.691 86.205 42.513 1.00 32.80 N H \r\n> HETATM 109 H83 NAG A 953 31.389 87.383 42.811 1.00 32.80 N H \r\n> HETATM 110 C1 BMA A 954 37.349 87.880 36.192 1.00 27.56 O C \r\n> HETATM 111 C2 BMA A 954 38.758 87.596 35.649 1.00 26.28 O C \r\n> HETATM 112 O2 BMA A 954 39.431 86.655 36.477 1.00 29.67 O O \r\n> HETATM 113 C3 BMA A 954 38.620 87.044 34.229 1.00 36.04 O C \r\n> HETATM 114 C4 BMA A 954 37.781 85.771 34.310 1.00 32.62 O C \r\n> HETATM 115 C5 BMA A 954 36.396 86.143 34.882 1.00 31.05 O C \r\n> HETATM 116 O5 BMA A 954 36.542 86.693 36.228 1.00 22.08 O O \r\n> HETATM 117 O3 BMA A 954 39.910 86.741 33.689 1.00 39.45 O O \r\n> HETATM 118 O4 BMA A 954 37.659 85.190 33.022 1.00 32.86 O O \r\n> HETATM 119 C6 BMA A 954 35.511 84.927 34.921 1.00 22.54 O C \r\n> HETATM 120 O6 BMA A 954 36.201 83.798 35.432 1.00 26.81 O O \r\n> HETATM 121 H1 BMA A 954 36.817 88.579 35.530 1.00 33.07 O H \r\n> HETATM 122 H2 BMA A 954 39.314 88.541 35.620 1.00 31.54 O H \r\n> HETATM 123 H3 BMA A 954 38.130 87.796 33.598 1.00 43.25 O H \r\n> HETATM 124 H4 BMA A 954 38.285 85.071 34.982 1.00 39.14 O H \r\n> HETATM 125 H5 BMA A 954 35.937 86.897 34.230 1.00 37.26 O H \r\n> HETATM 126 HO3 BMA A 954 39.839 86.642 32.720 1.00 47.34 O H \r\n> HETATM 127 HO4 BMA A 954 37.480 85.898 32.367 1.00 39.43 O H \r\n> HETATM 128 1H6 BMA A 954 35.164 84.702 33.905 1.00 27.05 O H \r\n> HETATM 129 2H6 BMA A 954 34.643 85.135 35.572 1.00 27.05 O H \r\n> HETATM 130 HO6 BMA A 954 36.019 83.708 36.395 1.00 32.17 O H \r\n> HETATM 131 C1 XYP A 955 40.291 87.383 37.448 1.00 32.34 P C \r\n> HETATM 132 C2 XYP A 955 40.454 86.536 38.757 1.00 24.13 P C \r\n> HETATM 133 C3 XYP A 955 41.272 87.379 39.762 1.00 48.49 P C \r\n> HETATM 134 O3 XYP A 955 41.473 86.632 40.970 1.00 46.67 P O \r\n> HETATM 135 C4 XYP A 955 42.647 87.726 39.120 1.00 35.61 P C \r\n> HETATM 136 C5 XYP A 955 42.411 88.521 37.813 1.00 32.17 P C \r\n> HETATM 137 O5 XYP A 955 41.596 87.719 36.877 1.00 39.17 P O \r\n> HETATM 138 O2 XYP A 955 39.166 86.258 39.306 1.00 44.33 P O \r\n> HETATM 139 O4 XYP A 955 43.400 88.524 40.030 1.00 51.13 P O \r\n> HETATM 140 H1 XYP A 955 39.821 88.347 37.691 1.00 38.81 P H \r\n> HETATM 141 H2 XYP A 955 40.974 85.594 38.526 1.00 28.96 P H \r\n> HETATM 142 H3 XYP A 955 40.713 88.296 40.005 1.00 58.19 P H \r\n> HETATM 143 HO3 XYP A 955 42.385 86.796 41.316 1.00 56.00 P H \r\n> HETATM 144 H4 XYP A 955 43.197 86.796 38.910 1.00 42.73 P H \r\n> HETATM 145 1H5 XYP A 955 43.384 88.733 37.344 1.00 38.60 P H \r\n> HETATM 146 2H5 XYP A 955 41.898 89.471 38.042 1.00 38.60 P H \r\n> HETATM 147 HO2 XYP A 955 39.266 85.887 40.210 1.00 53.20 P H \r\n> HETATM 148 HO4 XYP A 955 42.894 89.335 40.259 1.00 61.36 P H \r\n157,261c157,261\r\n< ATOM 150 N GLY B 2 19.299 22.758 3.213 1.00 79.53 B N \r\n< ATOM 151 CA GLY B 2 18.059 23.194 3.837 1.00 78.50 B C \r\n< ATOM 152 C GLY B 2 18.299 24.378 4.761 1.00 77.94 B C \r\n< ATOM 153 O GLY B 2 17.352 24.993 5.264 1.00 77.53 B O \r\n< ATOM 154 H GLY B 2 19.255 22.212 2.356 1.00 95.44 B H \r\n< ATOM 155 1HA GLY B 2 17.344 23.468 3.058 1.00 94.20 B H \r\n< ATOM 156 2HA GLY B 2 17.627 22.365 4.394 1.00 94.20 B H \r\n< ATOM 157 N HIS B 3 19.567 24.711 4.966 1.00 76.46 B N \r\n< ATOM 158 CA HIS B 3 19.945 25.821 5.829 1.00 73.30 B C \r\n< ATOM 159 C HIS B 3 19.565 25.544 7.292 1.00 69.73 B C \r\n< ATOM 160 O HIS B 3 19.824 24.445 7.791 1.00 69.77 B O \r\n< ATOM 161 CB HIS B 3 19.283 27.114 5.305 1.00109.95 B C \r\n< ATOM 162 CG HIS B 3 19.753 28.365 5.951 1.00109.95 B C \r\n< ATOM 163 ND1 HIS B 3 19.020 29.021 6.908 1.00109.95 B N \r\n< ATOM 164 CD2 HIS B 3 20.887 29.082 5.785 1.00109.95 B C \r\n< ATOM 165 CE1 HIS B 3 19.686 30.091 7.312 1.00109.95 B C \r\n< ATOM 166 NE2 HIS B 3 20.818 30.150 6.646 1.00109.95 B N \r\n< ATOM 167 H HIS B 3 20.293 24.158 4.508 1.00 91.75 B H \r\n< ATOM 168 HA HIS B 3 21.026 25.965 5.793 1.00 87.96 B H \r\n< ATOM 169 1HB HIS B 3 19.461 27.197 4.231 1.00131.94 B H \r\n< ATOM 170 2HB HIS B 3 18.208 27.049 5.451 1.00131.94 B H \r\n< ATOM 171 HD2 HIS B 3 21.702 28.852 5.097 1.00131.94 B H \r\n< ATOM 172 HE1 HIS B 3 19.357 30.802 8.065 1.00131.94 B H \r\n< ATOM 173 HE2 HIS B 3 21.527 30.862 6.749 1.00131.94 B H \r\n< ATOM 174 N THR B 4 18.981 26.525 7.980 1.00 67.23 B N \r\n< ATOM 175 CA THR B 4 18.694 26.461 9.410 1.00 65.06 B C \r\n< ATOM 176 C THR B 4 19.579 25.426 10.122 1.00 65.55 B C \r\n< ATOM 177 O THR B 4 20.669 25.752 10.601 1.00 68.18 B O \r\n< ATOM 178 CB THR B 4 17.183 26.163 9.661 1.00 61.21 B C \r\n< ATOM 179 OG1 THR B 4 16.388 27.214 9.068 1.00 57.43 B O \r\n< ATOM 180 CG2 THR B 4 16.867 26.091 11.198 1.00 58.64 B C \r\n< ATOM 181 H THR B 4 18.756 27.387 7.485 1.00 80.68 B H \r\n< ATOM 182 HA THR B 4 18.913 27.435 9.839 1.00 78.07 B H \r\n< ATOM 183 HB THR B 4 16.920 25.210 9.200 1.00 73.45 B H \r\n< ATOM 184 1HG2 THR B 4 15.805 25.884 11.336 1.00 70.37 B H \r\n< ATOM 185 2HG2 THR B 4 17.445 25.296 11.665 1.00 70.37 B H \r\n< ATOM 186 3HG2 THR B 4 17.111 27.039 11.670 1.00 70.37 B H \r\n< ATOM 187 N TRP B 5 19.058 24.210 10.300 1.00 67.01 B N \r\n< ATOM 188 CA TRP B 5 19.655 23.241 11.220 1.00 67.38 B C \r\n< ATOM 189 C TRP B 5 20.812 22.438 10.608 1.00 69.97 B C \r\n< ATOM 190 O TRP B 5 21.483 21.672 11.307 1.00 70.67 B O \r\n< ATOM 191 CB TRP B 5 18.575 22.289 11.727 1.00 65.87 B C \r\n< ATOM 192 CG TRP B 5 17.532 22.972 12.587 1.00 61.59 B C \r\n< ATOM 193 CD1 TRP B 5 16.213 23.131 12.300 1.00 59.75 B C \r\n< ATOM 194 CD2 TRP B 5 17.744 23.604 13.876 1.00 59.61 B C \r\n< ATOM 195 NE1 TRP B 5 15.582 23.802 13.333 1.00 57.75 B N \r\n< ATOM 196 CE2 TRP B 5 16.506 24.104 14.291 1.00 58.19 B C \r\n< ATOM 197 CE3 TRP B 5 18.859 23.786 14.695 1.00 59.67 B C \r\n< ATOM 198 CZ2 TRP B 5 16.349 24.771 15.491 1.00 58.85 B C \r\n< ATOM 199 CZ3 TRP B 5 18.710 24.454 15.896 1.00 59.04 B C \r\n< ATOM 200 CH2 TRP B 5 17.487 24.936 16.287 1.00 58.81 B C \r\n< ATOM 201 H TRP B 5 18.195 23.981 9.831 1.00 80.41 B H \r\n< ATOM 202 HA TRP B 5 20.046 23.792 12.076 1.00 80.86 B H \r\n< ATOM 203 1HB TRP B 5 18.072 21.829 10.875 1.00 79.04 B H \r\n< ATOM 204 2HB TRP B 5 19.026 21.501 12.312 1.00 79.04 B H \r\n< ATOM 205 HD1 TRP B 5 15.720 22.774 11.395 1.00 71.70 B H \r\n< ATOM 206 HE1 TRP B 5 14.594 24.044 13.388 1.00 69.30 B H \r\n< ATOM 207 HE3 TRP B 5 19.831 23.404 14.394 1.00 71.60 B H \r\n< ATOM 208 HZ2 TRP B 5 15.377 25.159 15.814 1.00 70.62 B H \r\n< ATOM 209 HZ3 TRP B 5 19.591 24.586 16.525 1.00 70.85 B H \r\n< ATOM 210 HH2 TRP B 5 17.406 25.460 17.242 1.00 70.57 B H \r\n< ATOM 211 N GLY B 6 21.034 22.592 9.315 1.00 73.16 B N \r\n< ATOM 212 CA GLY B 6 22.095 21.891 8.621 1.00 77.24 B C \r\n< ATOM 213 C GLY B 6 22.159 20.434 9.060 1.00 80.57 B C \r\n< ATOM 214 O GLY B 6 22.455 19.546 8.259 1.00 80.66 B O \r\n< ATOM 215 H GLY B 6 20.449 23.236 8.802 1.00 87.79 B H \r\n< ATOM 216 1HA GLY B 6 21.928 21.950 7.544 1.00 92.69 B H \r\n< ATOM 217 2HA GLY B 6 23.041 22.382 8.827 1.00 92.69 B H \r\n< HETATM 218 C2 SIA B1004 14.962 26.929 8.921 1.00 48.30 C C \r\n< HETATM 219 C3 SIA B1004 14.379 27.953 7.860 1.00 44.66 C C \r\n< HETATM 220 C4 SIA B1004 12.842 27.815 7.781 1.00 44.48 C C \r\n< HETATM 221 C5 SIA B1004 12.252 28.106 9.161 1.00 44.27 C C \r\n< HETATM 222 C6 SIA B1004 12.908 27.026 10.177 1.00 44.79 C C \r\n< HETATM 223 C7 SIA B1004 12.555 27.095 11.693 1.00 43.48 C C \r\n< HETATM 224 C8 SIA B1004 12.811 25.756 12.397 1.00 41.96 C C \r\n< HETATM 225 O8 SIA B1004 11.793 24.835 12.102 1.00 41.95 C O \r\n< HETATM 226 O6 SIA B1004 14.375 27.162 10.171 1.00 46.17 C O \r\n< HETATM 227 C1 SIA B1004 14.670 25.481 8.608 1.00 47.13 C C \r\n< HETATM 228 1O1 SIA B1004 14.725 25.046 7.404 1.00 47.87 C O \r\n< HETATM 229 2O1 SIA B1004 14.890 24.598 9.570 1.00 48.21 C O \r\n< HETATM 230 O4 SIA B1004 12.306 28.656 6.748 1.00 43.23 C O \r\n< HETATM 231 N5 SIA B1004 10.786 28.062 8.962 1.00 47.12 C N \r\n< HETATM 232 O7 SIA B1004 13.383 28.132 12.231 1.00 44.09 C O \r\n< HETATM 233 C9 SIA B1004 12.878 25.904 13.922 1.00 39.96 C C \r\n< HETATM 234 O9 SIA B1004 12.981 24.602 14.488 1.00 39.81 C O \r\n< HETATM 235 C10 SIA B1004 9.979 28.898 9.627 1.00 43.74 C C \r\n< HETATM 236 C11 SIA B1004 8.483 28.842 9.421 1.00 45.25 C C \r\n< HETATM 237 O10 SIA B1004 10.446 29.723 10.426 1.00 46.28 C O \r\n< HETATM 238 1H3 SIA B1004 14.821 27.734 6.877 1.00 53.59 C H \r\n< HETATM 239 2H3 SIA B1004 14.654 28.972 8.165 1.00 53.59 C H \r\n< HETATM 240 H4 SIA B1004 12.586 26.793 7.459 1.00 53.38 C H \r\n< HETATM 241 H5 SIA B1004 12.544 29.130 9.457 1.00 53.12 C H \r\n< HETATM 242 H6 SIA B1004 12.605 26.016 9.859 1.00 53.75 C H \r\n< HETATM 243 H7 SIA B1004 11.488 27.349 11.801 1.00 52.18 C H \r\n< HETATM 244 H8 SIA B1004 13.773 25.346 12.041 1.00 50.35 C H \r\n< HETATM 245 HO8 SIA B1004 11.926 24.471 11.197 1.00 50.34 C H \r\n< HETATM 246 HO4 SIA B1004 12.785 29.523 6.750 1.00 51.88 C H \r\n< HETATM 247 HN5 SIA B1004 10.403 27.414 8.324 1.00 56.54 C H \r\n< HETATM 248 HO7 SIA B1004 14.235 28.159 11.732 1.00 52.91 C H \r\n< HETATM 249 1H9 SIA B1004 13.761 26.503 14.191 1.00 47.95 C H \r\n< HETATM 250 2H9 SIA B1004 11.965 26.398 14.279 1.00 47.95 C H \r\n< HETATM 251 HO9 SIA B1004 12.242 24.042 14.142 1.00 47.77 C H \r\n< HETATM 252 1HC5 SIA B1004 8.102 27.862 9.739 1.00 54.30 C H \r\n< HETATM 253 2HC5 SIA B1004 8.250 28.949 8.354 1.00 54.30 C H \r\n< HETATM 254 3HC5 SIA B1004 8.002 29.675 9.962 1.00 54.30 C H \r\n---\r\n> ATOM 150 N GLY B 2 19.369 22.764 3.243 1.00 79.53 B N \r\n> ATOM 151 CA GLY B 2 18.104 23.232 3.779 1.00 78.50 B C \r\n> ATOM 152 C GLY B 2 18.320 24.427 4.705 1.00 77.94 B C \r\n> ATOM 153 O GLY B 2 17.361 25.077 5.124 1.00 77.53 B O \r\n> ATOM 154 H GLY B 2 19.370 22.064 2.499 1.00 95.44 B H \r\n> ATOM 155 1HA GLY B 2 17.447 23.513 2.958 1.00 94.20 B H \r\n> ATOM 156 2HA GLY B 2 17.614 22.423 4.327 1.00 94.20 B H \r\n> ATOM 157 N HIS B 3 19.583 24.742 4.974 1.00 76.46 B N \r\n> ATOM 158 CA HIS B 3 19.959 25.864 5.840 1.00 73.30 B C \r\n> ATOM 159 C HIS B 3 19.593 25.587 7.308 1.00 69.73 B C \r\n> ATOM 160 O HIS B 3 19.870 24.498 7.809 1.00 69.77 B O \r\n> ATOM 161 CB HIS B 3 19.286 27.151 5.331 1.00109.95 B C \r\n> ATOM 162 CG HIS B 3 19.755 28.385 5.990 1.00109.95 B C \r\n> ATOM 163 ND1 HIS B 3 18.968 29.107 6.845 1.00109.95 B N \r\n> ATOM 164 CD2 HIS B 3 20.942 29.024 5.935 1.00109.95 B C \r\n> ATOM 165 CE1 HIS B 3 19.648 30.154 7.284 1.00109.95 B C \r\n> ATOM 166 NE2 HIS B 3 20.851 30.120 6.752 1.00109.95 B N \r\n> ATOM 167 H HIS B 3 20.312 24.157 4.574 1.00 91.75 B H \r\n> ATOM 168 HA HIS B 3 21.037 26.010 5.795 1.00 87.96 B H \r\n> ATOM 169 1HB HIS B 3 19.444 27.251 4.257 1.00131.94 B H \r\n> ATOM 170 2HB HIS B 3 18.205 27.075 5.496 1.00131.94 B H \r\n> ATOM 171 HD2 HIS B 3 21.812 28.718 5.350 1.00131.94 B H \r\n> ATOM 172 HE1 HIS B 3 19.280 30.913 7.971 1.00131.94 B H \r\n> ATOM 173 HE2 HIS B 3 21.590 30.789 6.916 1.00131.94 B H \r\n> ATOM 174 N THR B 4 18.983 26.558 7.990 1.00 67.23 B N \r\n> ATOM 175 CA THR B 4 18.704 26.469 9.420 1.00 65.06 B C \r\n> ATOM 176 C THR B 4 19.610 25.441 10.132 1.00 65.55 B C \r\n> ATOM 177 O THR B 4 20.661 25.803 10.663 1.00 68.18 B O \r\n> ATOM 178 CB THR B 4 17.205 26.134 9.671 1.00 61.21 B C \r\n> ATOM 179 OG1 THR B 4 16.395 27.194 9.102 1.00 57.43 B O \r\n> ATOM 180 CG2 THR B 4 16.882 26.010 11.200 1.00 58.64 B C \r\n> ATOM 181 H THR B 4 18.741 27.417 7.512 1.00 80.68 B H \r\n> ATOM 182 HA THR B 4 18.901 27.440 9.869 1.00 78.07 B H \r\n> ATOM 183 HB THR B 4 16.952 25.197 9.180 1.00 73.45 B H \r\n> ATOM 184 1HG2 THR B 4 15.827 25.786 11.333 1.00 70.37 B H \r\n> ATOM 185 2HG2 THR B 4 17.478 25.211 11.639 1.00 70.37 B H \r\n> ATOM 186 3HG2 THR B 4 17.118 26.946 11.705 1.00 70.37 B H \r\n> ATOM 187 N TRP B 5 19.130 24.209 10.260 1.00 67.01 B N \r\n> ATOM 188 CA TRP B 5 19.735 23.246 11.193 1.00 67.38 B C \r\n> ATOM 189 C TRP B 5 20.914 22.471 10.600 1.00 69.97 B C \r\n> ATOM 190 O TRP B 5 21.564 21.679 11.288 1.00 70.67 B O \r\n> ATOM 191 CB TRP B 5 18.680 22.256 11.678 1.00 65.87 B C \r\n> ATOM 192 CG TRP B 5 17.570 22.895 12.497 1.00 61.59 B C \r\n> ATOM 193 CD1 TRP B 5 16.254 23.014 12.142 1.00 59.75 B C \r\n> ATOM 194 CD2 TRP B 5 17.681 23.527 13.796 1.00 59.61 B C \r\n> ATOM 195 NE1 TRP B 5 15.552 23.652 13.133 1.00 57.75 B N \r\n> ATOM 196 CE2 TRP B 5 16.402 23.971 14.154 1.00 58.19 B C \r\n> ATOM 197 CE3 TRP B 5 18.749 23.740 14.673 1.00 59.67 B C \r\n> ATOM 198 CZ2 TRP B 5 16.160 24.616 15.351 1.00 58.85 B C \r\n> ATOM 199 CZ3 TRP B 5 18.507 24.387 15.871 1.00 59.04 B C \r\n> ATOM 200 CH2 TRP B 5 17.244 24.811 16.207 1.00 58.81 B C \r\n> ATOM 201 H TRP B 5 18.304 23.942 9.747 1.00 80.41 B H \r\n> ATOM 202 HA TRP B 5 20.098 23.803 12.054 1.00 80.86 B H \r\n> ATOM 203 1HB TRP B 5 18.225 21.768 10.821 1.00 79.04 B H \r\n> ATOM 204 2HB TRP B 5 19.151 21.484 12.285 1.00 79.04 B H \r\n> ATOM 205 HD1 TRP B 5 15.821 22.653 11.209 1.00 71.70 B H \r\n> ATOM 206 HE1 TRP B 5 14.554 23.852 13.120 1.00 69.30 B H \r\n> ATOM 207 HE3 TRP B 5 19.752 23.407 14.419 1.00 71.60 B H \r\n> ATOM 208 HZ2 TRP B 5 15.157 24.961 15.633 1.00 70.62 B H \r\n> ATOM 209 HZ3 TRP B 5 19.347 24.548 16.546 1.00 70.85 B H \r\n> ATOM 210 HH2 TRP B 5 17.092 25.314 17.161 1.00 70.57 B H \r\n> ATOM 211 N GLY B 6 21.178 22.662 9.315 1.00 73.16 B N \r\n> ATOM 212 CA GLY B 6 22.232 21.954 8.625 1.00 77.24 B C \r\n> ATOM 213 C GLY B 6 22.246 20.484 9.046 1.00 80.57 B C \r\n> ATOM 214 O GLY B 6 22.527 19.601 8.226 1.00 80.66 B O \r\n> ATOM 215 H GLY B 6 20.621 23.348 8.813 1.00 87.79 B H \r\n> ATOM 216 1HA GLY B 6 22.084 22.031 7.550 1.00 92.69 B H \r\n> ATOM 217 2HA GLY B 6 23.187 22.409 8.857 1.00 92.69 B H \r\n> HETATM 218 C2 SIA B1004 14.979 26.920 8.954 1.00 48.30 C C \r\n> HETATM 219 C3 SIA B1004 14.394 27.911 7.861 1.00 44.66 C C \r\n> HETATM 220 C4 SIA B1004 12.858 27.778 7.786 1.00 44.48 C C \r\n> HETATM 221 C5 SIA B1004 12.272 28.086 9.155 1.00 44.27 C C \r\n> HETATM 222 C6 SIA B1004 12.927 27.037 10.205 1.00 44.79 C C \r\n> HETATM 223 C7 SIA B1004 12.567 27.180 11.711 1.00 43.48 C C \r\n> HETATM 224 C8 SIA B1004 12.834 25.890 12.494 1.00 41.96 C C \r\n> HETATM 225 O8 SIA B1004 11.884 24.902 12.152 1.00 41.95 C O \r\n> HETATM 226 O6 SIA B1004 14.390 27.174 10.197 1.00 46.17 C O \r\n> HETATM 227 C1 SIA B1004 14.683 25.463 8.690 1.00 47.13 C C \r\n> HETATM 228 1O1 SIA B1004 14.756 25.023 7.454 1.00 47.87 C O \r\n> HETATM 229 2O1 SIA B1004 14.844 24.598 9.643 1.00 48.21 C O \r\n> HETATM 230 O4 SIA B1004 12.317 28.597 6.740 1.00 43.23 C O \r\n> HETATM 231 N5 SIA B1004 10.811 28.034 8.950 1.00 47.12 C N \r\n> HETATM 232 O7 SIA B1004 13.380 28.243 12.202 1.00 44.09 C O \r\n> HETATM 233 C9 SIA B1004 12.750 26.103 14.013 1.00 39.96 C C \r\n> HETATM 234 O9 SIA B1004 12.451 24.852 14.619 1.00 39.81 C O \r\n> HETATM 235 C10 SIA B1004 9.981 28.877 9.601 1.00 43.74 C C \r\n> HETATM 236 C11 SIA B1004 8.496 28.820 9.393 1.00 45.25 C C \r\n> HETATM 237 O10 SIA B1004 10.452 29.726 10.369 1.00 46.28 C O \r\n> HETATM 238 1H3 SIA B1004 14.837 27.669 6.885 1.00 53.59 C H \r\n> HETATM 239 2H3 SIA B1004 14.666 28.946 8.141 1.00 53.59 C H \r\n> HETATM 240 H4 SIA B1004 12.608 26.740 7.484 1.00 53.38 C H \r\n> HETATM 241 H5 SIA B1004 12.553 29.125 9.423 1.00 53.12 C H \r\n> HETATM 242 H6 SIA B1004 12.625 26.019 9.927 1.00 53.75 C H \r\n> HETATM 243 H7 SIA B1004 11.497 27.431 11.798 1.00 52.18 C H \r\n> HETATM 244 H8 SIA B1004 13.838 25.511 12.237 1.00 50.35 C H \r\n> HETATM 245 HO8 SIA B1004 12.049 24.603 11.230 1.00 50.34 C H \r\n> HETATM 246 HO4 SIA B1004 12.358 29.545 7.010 1.00 51.88 C H \r\n> HETATM 247 HN5 SIA B1004 10.424 27.359 8.331 1.00 56.54 C H \r\n> HETATM 248 HO7 SIA B1004 14.265 28.199 11.770 1.00 52.91 C H \r\n> HETATM 249 1H9 SIA B1004 13.720 26.487 14.371 1.00 47.95 C H \r\n> HETATM 250 2H9 SIA B1004 11.960 26.834 14.238 1.00 47.95 C H \r\n> HETATM 251 HO9 SIA B1004 11.887 24.338 14.006 1.00 47.77 C H \r\n> HETATM 252 1HC5 SIA B1004 8.119 27.847 9.745 1.00 54.30 C H \r\n> HETATM 253 2HC5 SIA B1004 8.262 28.890 8.323 1.00 54.30 C H \r\n> HETATM 254 3HC5 SIA B1004 8.019 29.664 9.905 1.00 54.30 C H \r\n419,433c419,433\r\n< pose -44.6037 5.31734 55.8462 -34.5794 40.9129 43.0277 14.1587 -13.2157 -0.03496 -0.37151 -22.36 -13.3998 -0.70663 0 -3.03901 -0.85984 0 0 0.72758 0.23206 0.22005 5.87611 0.15709 4.65074 3.07827 6.13726 34.2546 9.59059 3.30949 29.7853 11.2571 135.369\r\n< THR:NtermTruncation_1 -1.4006 0.19402 1.72426 -1.78924 1.40732 1.93062 0.35497 -0.40034 -0.01309 -0.14885 -1.43376 -3.43995 0 0 0 0 0 0 0.05769 0.1307 0.22005 0 0 2.35589 -1.425 0 0.10107 0.07426 0.04397 0 0.01998 -1.43602\r\n< ASN:N-glycosylated_2 -3.28201 0.61114 3.57817 -2.1701 2.22333 2.08757 0.44009 -0.82814 -0.01323 -0.14969 -3.15109 -3.13247 0 0 -0.24631 0 0 0 -0.02983 0 0 0 -0.53485 0 -0.87355 -0.30298 0.27576 0.24292 0.12682 0 0.02749 -5.10096\r\n< GLY:CtermTruncation_3 -1.2067 0.32361 1.41175 -0.23832 0.06339 0.48279 0.3288 -0.3693 -0 -0 -1.76466 -2.79134 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -0.30298 0.12342 0.07398 0.08135 0 0.00508 -2.56834\r\n< ->3)-beta-D-Glcp:->4)-branch:2-AcNH_4 -5.30171 0.41213 7.14025 -5.27239 7.65057 6.52586 1.27018 -1.47823 -0.00014 -0.00084 0.62562 0.81087 0 0 -0.24631 0 0 0 0 0 0 0 0 0 0 0 4.24505 0.68249 0.27826 7.22568 0.01271 24.5801\r\n< ->3)-alpha-L-Fucp:non-reducing_end_5 -3.02573 0.20846 4.43516 -3.5208 4.74561 3.61062 0.81985 -0.62205 -0 -0 0.06285 2.35332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 1.36021 0.40571 3.83249 0.00514 17.678\r\n< ->4)-beta-D-Glcp:2-AcNH_6 -4.79775 0.23676 7.01118 -5.2895 6.70521 6.40808 1.40756 -1.17568 -0 -0 0.24121 0.76457 0 0 -0.7875 0 0 0 0 0 0 0 0 0 0 0 4.47371 1.09094 0.36581 7.10971 0.00758 23.7719\r\n< ->2)-beta-D-Manp_7 -2.52163 0.23328 4.37678 -0.45047 0.07359 0.51403 0.46107 -0.35255 -0 -0 0.46763 0.04689 0 0 -0.7875 0 0 0 0 0 0 0 0 0 0 0 4.51517 1.25755 0.31518 7.13755 0.00244 15.289\r\n< ->3)-beta-D-Xylp:non-reducing_end_8 -1.71142 0.15165 3.01268 -2.63069 4.40121 2.77357 0.38412 -0.31985 -0 -0 0.34462 1.08129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.01429 1.42883 0.29234 4.01505 0 16.2377\r\n< GLY:NtermTruncation_9 -1.51146 0.28838 1.93186 -0.22878 0.02674 0.45005 0.43765 -0.56248 -0.00425 -0.03607 -1.07693 -2.85275 0 0 0 0 0 0 -0.00121 0 0 0 0 0 1.2108 0 0.01367 0.00872 0.00629 0 0.00302 -1.89677\r\n< HIS_10 -4.00926 0.70528 4.97768 -0.41888 0.00462 0.20794 1.97131 -1.64876 -0.00425 -0.03607 -5.96251 -1.05391 0 0 -0.4857 0 0 0 0.05225 0.09424 0 3.89268 0.50458 0 0.13443 1.3412 0.16185 0.19173 0.03059 0 0.0354 0.68646\r\n< THR:O-conjugated_11 -6.28336 0.9222 5.8039 -1.74877 1.84685 1.67228 1.94433 -1.98689 -0 -0 -3.23683 -3.12338 0 0 -0.4857 0 0 0 0.67976 0 0 0 0.19692 2.29485 -1.425 3.5758 0.78466 0.77263 0.15691 0 0.24143 2.6026\r\n< TRP_12 -4.77545 0.56136 4.11873 -0.96314 0.1386 0.39802 1.42228 -1.33352 -0 -0 -4.03671 -0.34521 0 0 0 -0.42992 0 0 -0.03108 0.00712 0 1.98344 -0.00957 0 3.035 2.03042 0.34109 0.17359 0.07997 0 0.17433 2.53934\r\n< GLY:CtermTruncation_13 -1.5912 0.24927 2.04165 -0.23905 0.05834 0.48276 0.96959 -0.6602 -0 -0 -2.88179 -2.77814 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -0.20419 0.10949 0.12753 0.03153 0 0.0142 -3.05941\r\n< ->8)-alpha-Neup:non-reducing_end:5-Ac_14 -3.18545 0.21979 4.28211 -9.61929 11.5676 15.4836 1.94691 -1.47773 -0 -0 -0.55766 1.06043 0 0 0 -0.42992 0 0 0 0 0 0 0 0 0 0 13.0881 2.10521 1.09476 0.46478 10.7084 46.7516\r\n---\r\n> pose -44.7546 5.25642 55.6849 -34.6694 40.9799 43.3667 13.1117 -13.1958 -0.01618 -0.28943 -21.8329 -13.1159 -0.77875 0 -2.61177 0 0 0 0.70622 0.1969 0.36322 6.08356 0.13861 4.65771 3.07827 6.27466 32.376 8.98238 3.19528 29.1781 10.1005 132.466\r\n> THR:NtermTruncation_1 -1.43079 0.17623 1.77223 -1.79103 1.47452 1.92421 0.37166 -0.41244 -0 -0 -1.4053 -3.4179 0 0 0 0 0 0 0.03395 0.09353 0.36322 0 0 2.35374 -1.425 0 0.07114 0.04572 0.03328 0 0.01499 -1.15402\r\n> ASN:N-glycosylated_2 -3.49163 0.55571 3.75641 -2.19816 2.01114 2.22748 0.38351 -0.91653 -2e-05 -0.00011 -3.18001 -2.81407 0 0 0 0 0 0 -0.06016 0 0 0 -0.58959 0 -0.87355 -0.35259 0.25641 0.20978 0.12472 0 0.0268 -4.92447\r\n> GLY:CtermTruncation_3 -1.22438 0.33542 1.44901 -0.2355 0.06121 0.47274 0.35535 -0.38819 -0 -0 -1.80296 -2.78007 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -0.35259 0.12084 0.07349 0.07682 0 0.00727 -2.62076\r\n> ->3)-beta-D-Glcp:->4)-branch:2-AcNH_4 -5.48368 0.33933 7.27341 -5.29281 7.71862 6.57415 1.11821 -1.56122 -2e-05 -0.00011 0.63092 0.84861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.21215 0.68231 0.26912 7.19025 0.00675 24.526\r\n> ->3)-alpha-L-Fucp:non-reducing_end_5 -2.99552 0.18444 4.39226 -3.51081 4.58761 3.59384 0.69761 -0.61461 -0.00632 -0.12966 0.00949 2.48158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.84985 1.17672 0.3885 3.74377 0.00111 16.8499\r\n> ->4)-beta-D-Glcp:2-AcNH_6 -4.8443 0.22031 7.11881 -5.29114 6.83968 6.40593 1.43995 -1.19978 -0.00632 -0.12966 0.24605 0.7748 0 0 -0.80671 0 0 0 0 0 0 0 0 0 0 0 4.48582 1.12493 0.38146 7.07893 0.00243 23.8412\r\n> ->2)-beta-D-Manp_7 -2.5413 0.22823 4.41405 -0.44582 0.08291 0.51804 0.47089 -0.35722 -0 -0 0.48244 0.14867 0 0 -0.80671 0 0 0 0 0 0 0 0 0 0 0 4.4114 1.28104 0.31018 6.91876 0.00132 15.1169\r\n> ->3)-beta-D-Xylp:non-reducing_end_8 -1.71074 0.15841 3.01375 -2.62778 4.30504 2.76899 0.39186 -0.31924 -0 -0 0.36864 1.07097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.74193 1.10015 0.33857 3.70655 0 15.3071\r\n> GLY:NtermTruncation_9 -1.45358 0.28463 1.81006 -0.22946 0.02848 0.45387 0.36243 -0.51599 -0.00175 -0.01495 -1.16098 -2.89112 0 0 0 0 0 0 -0.0013 0 0 0 0 0 1.2108 0 0.04181 0.02579 0.012 0 0.01692 -2.02234\r\n> HIS_10 -3.98694 0.73944 4.9086 -0.43897 0.00664 0.21644 1.86246 -1.62374 -0.00175 -0.01495 -5.91106 -1.03505 0 0 -0.49917 0 0 0 0.03909 0.0817 0 4.14079 0.57474 0 0.13443 1.4379 0.15762 0.13373 0.03838 0 0.05237 1.01274\r\n> THR:O-conjugated_11 -6.24963 0.96245 5.69474 -1.75442 1.92287 1.67278 1.76228 -1.9522 -0 -0 -3.18013 -3.1402 0 0 -0.49917 0 0 0 0.76092 0 0 0 0.17982 2.30397 -1.425 3.69718 0.78035 0.74235 0.13837 0 0.2708 2.68815\r\n> TRP_12 -4.72583 0.59637 3.97144 -0.93508 0.092 0.39499 1.23983 -1.28683 -0 -0 -3.76136 -0.33083 0 0 0 0 0 0 -0.06629 0.02167 0 1.94276 -0.02637 0 3.035 2.05202 0.38191 0.19866 0.07479 0 0.20779 3.07663\r\n> GLY:CtermTruncation_13 -1.57782 0.26451 2.01925 -0.23949 0.05953 0.48512 0.9536 -0.64923 -0 -0 -2.91812 -2.82374 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -0.20726 0.15042 0.15013 0.05136 0 0.02399 -3.04695\r\n> ->8)-alpha-Neup:non-reducing_end:5-Ac_14 -3.03851 0.21093 4.09086 -9.67896 11.7896 15.6581 1.70201 -1.39861 -0 -0 -0.25046 0.7924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.7143 2.03758 0.95772 0.53981 9.46793 44.5947\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycan_anomers/log /home/benchmark/working_dir/master:61997/glycan_anomers/log\r\n83c83\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TNGZZZZZGHTWGZ, best_energy: 171.665\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TNGZZZZZGHTWGZ, best_energy: 170.253\r\n346d345\r\n< core.energy_methods.CartesianBondedEnergy: Adding undefined angle ASN: 2HD2,ND2,C1 to DB with theta0 = 2.09415 , Ktheta = 80\r\n347a347\r\n> core.energy_methods.CartesianBondedEnergy: Adding undefined angle ASN: 2HD2,ND2,C1 to DB with theta0 = 2.09415 , Ktheta = 80\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycan_anomers/score.sc /home/benchmark/working_dir/master:61997/glycan_anomers/score.sc\r\n3c3\r\n< SCORE: 135.369 0.000 34.255 9.591 3.309 29.785 11.257 0.000 -44.604 0.232 0.220 5.876 -22.360 -34.579 -13.400 40.913 43.028 5.317 55.846 -3.039 0.000 -0.860 -0.707 4.651 14.159 -0.035 -0.372 -13.216 0.728 0.157 6.137 3.078 anomers_0001\r\n---\r\n> SCORE: 132.466 0.000 32.376 8.982 3.195 29.178 10.100 0.000 -44.755 0.197 0.363 6.084 -21.833 -34.669 -13.116 40.980 43.367 5.256 55.685 -2.612 0.000 0.000 -0.779 4.658 13.112 -0.016 -0.289 -13.196 0.706 0.139 6.275 3.078 anomers_0001\r\n", "state": "failed" }, "glycan_clash_check": { "log": "", "state": "passed" }, "glycan_refinment": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/glycan_refinment/log and /home/benchmark/working_dir/master:61997/glycan_refinment/log differ\r\nFiles /home/benchmark/working_dir/master:61996/glycan_refinment/score.sc and /home/benchmark/working_dir/master:61997/glycan_refinment/score.sc differ\r\nFiles /home/benchmark/working_dir/master:61996/glycan_refinment/stretched_0001.pdb and /home/benchmark/working_dir/master:61997/glycan_refinment/stretched_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/glycan_refinment/toy_0001.pdb and /home/benchmark/working_dir/master:61997/glycan_refinment/toy_0001.pdb differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycan_refinment/log /home/benchmark/working_dir/master:61997/glycan_refinment/log\r\n86c86\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: CNVZZZ, best_energy: 72.8472\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: CNVZZZ, best_energy: 73.0765\r\n273d272\r\n< core.energy_methods.CartesianBondedEnergy: Adding undefined angle ASN: 2HD2,ND2,C1 to DB with theta0 = 2.09415 , Ktheta = 80\r\n274a274\r\n> core.energy_methods.CartesianBondedEnergy: Adding undefined angle ASN: 2HD2,ND2,C1 to DB with theta0 = 2.09415 , Ktheta = 80\r\n407c407\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ENVZZZZZ, best_energy: 119.621\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ENVZZZZZ, best_energy: 114.422\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycan_refinment/score.sc /home/benchmark/working_dir/master:61997/glycan_refinment/score.sc\r\n3,4c3,4\r\n< SCORE: 53.927 0.000 13.430 10.688 3.422 8.728 0.300 0.000 -12.565 1.852 0.436 -7.840 0.281 10.140 2.936 6.086 13.578 -0.397 0.000 -0.973 0.000 -0.995 -0.058 0.175 0.147 4.557 0.000 toy_0001\r\n< SCORE: 71.211 0.000 19.830 12.894 3.544 19.084 0.296 0.000 -17.312 3.452 1.036 -11.092 0.108 14.200 3.865 6.883 18.797 -0.669 0.000 0.000 0.000 -1.376 0.059 -0.656 -0.312 -1.422 0.000 stretched_0001\r\n---\r\n> SCORE: 53.580 0.000 12.753 9.734 2.476 10.051 0.385 0.000 -11.646 3.119 0.086 -8.049 0.126 10.602 3.718 4.123 13.897 0.000 0.000 0.000 0.000 -1.367 -0.055 -0.545 -0.386 4.557 0.000 toy_0001\r\n> SCORE: 73.964 0.000 21.659 16.609 4.400 16.875 0.518 0.000 -17.442 2.660 0.767 -11.227 0.129 14.500 3.822 6.281 18.299 -0.298 0.000 0.000 0.000 -2.149 0.193 -0.482 0.274 -1.422 0.000 stretched_0001\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycan_refinment/stretched_0001.pdb /home/benchmark/working_dir/master:61997/glycan_refinment/stretched_0001.pdb\r\n10,58c10,58\r\n< LINK ND2 ASN A 88 C1 NAG A1088 1.50 \r\n< LINK O4 NAG A1088 C1 NAG A1089 1.49 \r\n< LINK O4 NAG A1089 C1 BMA A1090 1.50 \r\n< LINK O3 BMA A1090 C1 MAN A1091 1.50 \r\n< LINK O6 BMA A1090 C1 MAN A1092 1.49 \r\n< ATOM 1 N GLU A 87 249.878 214.226 252.404 1.00 50.00 N \r\n< ATOM 2 CA GLU A 87 250.646 214.261 253.640 1.00 50.00 C \r\n< ATOM 3 C GLU A 87 250.296 213.075 254.545 1.00 50.00 C \r\n< ATOM 4 O GLU A 87 249.127 212.814 254.789 1.00 50.00 O \r\n< ATOM 5 CB GLU A 87 250.394 215.570 254.406 1.00 67.17 C \r\n< ATOM 6 CG GLU A 87 251.183 215.684 255.699 1.00 67.17 C \r\n< ATOM 7 CD GLU A 87 250.925 216.984 256.422 1.00 67.17 C \r\n< ATOM 8 OE1 GLU A 87 249.930 217.084 257.086 1.00 67.17 O \r\n< ATOM 9 OE2 GLU A 87 251.744 217.873 256.284 1.00 67.17 O \r\n< ATOM 10 H GLU A 87 249.899 215.027 251.799 1.00 0.00 H \r\n< ATOM 11 HA GLU A 87 251.701 214.199 253.390 1.00 0.00 H \r\n< ATOM 12 1HB GLU A 87 250.689 216.416 253.790 1.00 0.00 H \r\n< ATOM 13 2HB GLU A 87 249.343 215.679 254.634 1.00 0.00 H \r\n< ATOM 14 1HG GLU A 87 250.895 214.867 256.355 1.00 0.00 H \r\n< ATOM 15 2HG GLU A 87 252.228 215.585 255.461 1.00 0.00 H \r\n< ATOM 16 N ASN A 88 251.338 212.394 255.013 1.00 50.00 N \r\n< ATOM 17 CA ASN A 88 251.190 211.228 255.891 1.00 50.00 C \r\n< ATOM 18 C ASN A 88 250.549 210.055 255.151 1.00 50.00 C \r\n< ATOM 19 O ASN A 88 250.025 209.142 255.788 1.00 50.00 O \r\n< ATOM 20 CB ASN A 88 250.351 211.572 257.142 1.00 67.72 C \r\n< ATOM 21 CG ASN A 88 251.170 211.907 258.350 1.00 67.72 C \r\n< ATOM 22 OD1 ASN A 88 252.275 212.453 258.290 1.00 67.72 O \r\n< ATOM 23 ND2 ASN A 88 250.593 211.582 259.495 1.00 67.72 N \r\n< ATOM 24 H ASN A 88 252.272 212.674 254.763 1.00 0.00 H \r\n< ATOM 25 HA ASN A 88 252.181 210.898 256.217 1.00 0.00 H \r\n< ATOM 26 1HB ASN A 88 249.711 212.434 256.897 1.00 0.00 H \r\n< ATOM 27 2HB ASN A 88 249.691 210.736 257.369 1.00 0.00 H \r\n< ATOM 28 1HD2 ASN A 88 251.023 211.793 260.346 1.00 0.00 H \r\n< ATOM 29 N VAL A 89 250.571 210.104 253.809 1.00 50.00 N \r\n< ATOM 30 CA VAL A 89 249.945 209.075 252.996 1.00 50.00 C \r\n< ATOM 31 C VAL A 89 250.788 208.689 251.774 1.00 50.00 C \r\n< ATOM 32 O VAL A 89 251.968 208.343 251.905 1.00 50.00 O \r\n< ATOM 33 CB VAL A 89 248.554 209.550 252.503 1.00 72.33 C \r\n< ATOM 34 CG1 VAL A 89 247.922 208.482 251.625 1.00 72.33 C \r\n< ATOM 35 CG2 VAL A 89 247.661 209.852 253.694 1.00 72.33 C \r\n< ATOM 36 H VAL A 89 251.030 210.895 253.349 1.00 0.00 H \r\n< ATOM 37 HA VAL A 89 249.804 208.184 253.609 1.00 0.00 H \r\n< ATOM 38 HB VAL A 89 248.677 210.455 251.893 1.00 0.00 H \r\n< ATOM 39 1HG1 VAL A 89 246.946 208.818 251.272 1.00 0.00 H \r\n< ATOM 40 2HG1 VAL A 89 248.570 208.281 250.779 1.00 0.00 H \r\n< ATOM 41 3HG1 VAL A 89 247.797 207.564 252.209 1.00 0.00 H \r\n< ATOM 42 1HG2 VAL A 89 246.691 210.185 253.342 1.00 0.00 H \r\n< ATOM 43 2HG2 VAL A 89 247.544 208.951 254.289 1.00 0.00 H \r\n< ATOM 44 3HG2 VAL A 89 248.101 210.631 254.310 1.00 0.00 H \r\n---\r\n> LINK ND2 ASN A 88 C1 NAG A1088 1.51 \r\n> LINK O4 NAG A1088 C1 NAG A1089 1.53 \r\n> LINK O4 NAG A1089 C1 BMA A1090 1.52 \r\n> LINK O3 BMA A1090 C1 MAN A1091 1.54 \r\n> LINK O6 BMA A1090 C1 MAN A1092 1.51 \r\n> ATOM 1 N GLU A 87 249.853 213.920 252.448 1.00 50.00 N \r\n> ATOM 2 CA GLU A 87 250.703 214.005 253.649 1.00 50.00 C \r\n> ATOM 3 C GLU A 87 250.456 212.837 254.577 1.00 50.00 C \r\n> ATOM 4 O GLU A 87 249.300 212.483 254.808 1.00 50.00 O \r\n> ATOM 5 CB GLU A 87 250.448 215.317 254.389 1.00 67.17 C \r\n> ATOM 6 CG GLU A 87 251.441 215.602 255.549 1.00 67.17 C \r\n> ATOM 7 CD GLU A 87 251.224 216.934 256.224 1.00 67.17 C \r\n> ATOM 8 OE1 GLU A 87 250.367 217.668 255.792 1.00 67.17 O \r\n> ATOM 9 OE2 GLU A 87 251.928 217.203 257.180 1.00 67.17 O \r\n> ATOM 10 H GLU A 87 248.930 214.342 252.482 1.00 0.00 H \r\n> ATOM 11 HA GLU A 87 251.754 213.980 253.322 1.00 0.00 H \r\n> ATOM 12 1HB GLU A 87 250.446 216.152 253.677 1.00 0.00 H \r\n> ATOM 13 2HB GLU A 87 249.442 215.293 254.829 1.00 0.00 H \r\n> ATOM 14 1HG GLU A 87 251.328 214.832 256.292 1.00 0.00 H \r\n> ATOM 15 2HG GLU A 87 252.451 215.556 255.145 1.00 0.00 H \r\n> ATOM 16 N ASN A 88 251.539 212.201 255.046 1.00 50.00 N \r\n> ATOM 17 CA ASN A 88 251.451 210.980 255.890 1.00 50.00 C \r\n> ATOM 18 C ASN A 88 250.882 209.782 255.106 1.00 50.00 C \r\n> ATOM 19 O ASN A 88 250.802 208.691 255.635 1.00 50.00 O \r\n> ATOM 20 CB ASN A 88 250.581 211.266 257.110 1.00 67.72 C \r\n> ATOM 21 CG ASN A 88 251.338 211.630 258.377 1.00 67.72 C \r\n> ATOM 22 OD1 ASN A 88 252.581 211.549 258.448 1.00 67.72 O \r\n> ATOM 23 ND2 ASN A 88 250.590 212.049 259.355 1.00 67.72 N \r\n> ATOM 24 H ASN A 88 252.444 212.570 254.839 1.00 0.00 H \r\n> ATOM 25 HA ASN A 88 252.445 210.723 256.215 1.00 0.00 H \r\n> ATOM 26 1HB ASN A 88 249.888 212.070 256.909 1.00 0.00 H \r\n> ATOM 27 2HB ASN A 88 249.968 210.375 257.336 1.00 0.00 H \r\n> ATOM 28 2HD2 ASN A 88 249.588 212.085 259.223 1.00 0.00 H \r\n> ATOM 29 N VAL A 89 250.588 210.011 253.797 1.00 50.00 N \r\n> ATOM 30 CA VAL A 89 249.975 208.976 252.971 1.00 50.00 C \r\n> ATOM 31 C VAL A 89 250.881 208.536 251.826 1.00 50.00 C \r\n> ATOM 32 O VAL A 89 250.624 207.512 251.192 1.00 50.00 O \r\n> ATOM 33 CB VAL A 89 248.645 209.493 252.395 1.00 72.33 C \r\n> ATOM 34 CG1 VAL A 89 248.040 208.465 251.513 1.00 72.33 C \r\n> ATOM 35 CG2 VAL A 89 247.739 209.829 253.531 1.00 72.33 C \r\n> ATOM 36 H VAL A 89 250.706 210.919 253.418 1.00 0.00 H \r\n> ATOM 37 HA VAL A 89 249.753 208.108 253.596 1.00 0.00 H \r\n> ATOM 38 HB VAL A 89 248.822 210.394 251.806 1.00 0.00 H \r\n> ATOM 39 1HG1 VAL A 89 247.096 208.839 251.110 1.00 0.00 H \r\n> ATOM 40 2HG1 VAL A 89 248.724 208.247 250.701 1.00 0.00 H \r\n> ATOM 41 3HG1 VAL A 89 247.856 207.556 252.086 1.00 0.00 H \r\n> ATOM 42 1HG2 VAL A 89 246.784 210.203 253.144 1.00 0.00 H \r\n> ATOM 43 2HG2 VAL A 89 247.563 208.938 254.123 1.00 0.00 H \r\n> ATOM 44 3HG2 VAL A 89 248.192 210.584 254.154 1.00 0.00 H \r\n60,155c60,155\r\n< HETATM 46 C1 NAG A1088 251.161 211.940 260.832 1.00 98.59 C \r\n< HETATM 47 C2 NAG A1088 251.922 210.739 261.515 1.00 98.76 C \r\n< HETATM 48 C3 NAG A1088 252.147 211.172 262.970 1.00100.47 C \r\n< HETATM 49 C4 NAG A1088 252.966 212.469 263.007 1.00100.19 C \r\n< HETATM 50 O4 NAG A1088 252.833 212.946 264.363 1.00102.34 O \r\n< HETATM 51 C5 NAG A1088 252.245 213.554 262.202 1.00 98.28 C \r\n< HETATM 52 O5 NAG A1088 251.983 213.130 260.807 1.00 97.23 O \r\n< HETATM 53 O3 NAG A1088 252.861 210.139 263.640 1.00101.27 O \r\n< HETATM 54 C6 NAG A1088 253.133 214.795 262.097 1.00 98.37 C \r\n< HETATM 55 O6 NAG A1088 252.444 215.867 261.466 1.00 98.14 O \r\n< HETATM 56 N2 NAG A1088 251.156 209.511 261.413 1.00 96.83 N \r\n< HETATM 57 C7 NAG A1088 251.796 208.319 261.378 1.00 96.48 C \r\n< HETATM 58 C8 NAG A1088 251.035 207.028 261.282 1.00 98.72 C \r\n< HETATM 59 O7 NAG A1088 253.031 208.292 261.423 1.00 95.58 O \r\n< HETATM 60 H1 NAG A1088 250.262 212.166 261.459 1.00 0.00 H \r\n< HETATM 61 H2 NAG A1088 252.890 210.657 261.022 1.00 0.00 H \r\n< HETATM 62 H3 NAG A1088 251.171 211.312 263.477 1.00 0.00 H \r\n< HETATM 63 H4 NAG A1088 254.019 212.299 262.711 1.00 0.00 H \r\n< HETATM 64 H5 NAG A1088 251.304 213.809 262.682 1.00 0.00 H \r\n< HETATM 65 HO3 NAG A1088 253.817 210.262 263.460 1.00 0.00 H \r\n< HETATM 66 1H6 NAG A1088 254.011 214.552 261.499 1.00 0.00 H \r\n< HETATM 67 2H6 NAG A1088 253.413 215.103 263.124 1.00 0.00 H \r\n< HETATM 68 HO6 NAG A1088 253.098 216.555 261.209 1.00 0.00 H \r\n< HETATM 69 HN2 NAG A1088 250.180 209.539 261.234 1.00 0.00 H \r\n< HETATM 70 H81 NAG A1088 249.962 207.206 261.472 1.00 0.00 H \r\n< HETATM 71 H82 NAG A1088 251.372 206.318 262.053 1.00 0.00 H \r\n< HETATM 72 H83 NAG A1088 251.206 206.569 260.291 1.00 0.00 H \r\n< HETATM 73 C1 NAG A1089 254.111 213.127 265.097 1.00103.89 C \r\n< HETATM 74 C2 NAG A1089 253.811 214.079 266.304 1.00102.67 C \r\n< HETATM 75 C3 NAG A1089 255.117 214.319 267.105 1.00104.00 C \r\n< HETATM 76 C4 NAG A1089 255.545 212.929 267.649 1.00108.18 C \r\n< HETATM 77 O4 NAG A1089 256.692 213.104 268.524 1.00112.50 O \r\n< HETATM 78 C5 NAG A1089 255.841 212.031 266.391 1.00106.70 C \r\n< HETATM 79 O5 NAG A1089 254.615 211.853 265.587 1.00106.53 O \r\n< HETATM 80 O3 NAG A1089 254.928 215.231 268.202 1.00103.48 O \r\n< HETATM 81 C6 NAG A1089 256.291 210.642 266.762 1.00103.51 C \r\n< HETATM 82 O6 NAG A1089 255.216 209.945 267.373 1.00101.39 O \r\n< HETATM 83 N2 NAG A1089 253.374 215.377 265.792 1.00101.98 N \r\n< HETATM 84 C7 NAG A1089 252.075 215.694 265.800 1.00103.96 C \r\n< HETATM 85 C8 NAG A1089 251.611 217.079 265.446 1.00105.79 C \r\n< HETATM 86 O7 NAG A1089 251.230 214.825 266.097 1.00104.32 O \r\n< HETATM 87 H1 NAG A1089 254.792 213.591 264.376 1.00 0.00 H \r\n< HETATM 88 H2 NAG A1089 253.062 213.634 266.959 1.00 0.00 H \r\n< HETATM 89 H3 NAG A1089 255.882 214.708 266.415 1.00 0.00 H \r\n< HETATM 90 H4 NAG A1089 254.695 212.513 268.225 1.00 0.00 H \r\n< HETATM 91 H5 NAG A1089 256.625 212.492 265.789 1.00 0.00 H \r\n< HETATM 92 HO3 NAG A1089 254.105 215.002 268.697 1.00 0.00 H \r\n< HETATM 93 1H6 NAG A1089 257.136 210.679 267.473 1.00 0.00 H \r\n< HETATM 94 2H6 NAG A1089 256.565 210.113 265.839 1.00 0.00 H \r\n< HETATM 95 HO6 NAG A1089 254.462 209.987 266.767 1.00 0.00 H \r\n< HETATM 96 HN2 NAG A1089 254.013 215.940 265.273 1.00 0.00 H \r\n< HETATM 97 H81 NAG A1089 252.478 217.737 265.252 1.00 0.00 H \r\n< HETATM 98 H82 NAG A1089 251.072 217.513 266.314 1.00 0.00 H \r\n< HETATM 99 H83 NAG A1089 250.916 217.031 264.608 1.00 0.00 H \r\n< HETATM 100 C1 BMA A1090 256.488 212.512 269.884 1.00114.62 C \r\n< HETATM 101 C2 BMA A1090 257.848 212.477 270.654 1.00113.55 C \r\n< HETATM 102 C3 BMA A1090 257.630 211.689 271.948 1.00116.23 C \r\n< HETATM 103 O3 BMA A1090 258.861 211.653 272.746 1.00118.98 O \r\n< HETATM 104 C4 BMA A1090 256.545 212.412 272.746 1.00116.94 C \r\n< HETATM 105 C5 BMA A1090 255.254 212.465 271.935 1.00120.97 C \r\n< HETATM 106 O5 BMA A1090 255.473 213.171 270.651 1.00117.53 O \r\n< HETATM 107 O2 BMA A1090 258.283 213.800 270.925 1.00110.74 O \r\n< HETATM 108 O4 BMA A1090 256.343 211.686 273.958 1.00114.63 O \r\n< HETATM 109 C6 BMA A1090 254.134 213.181 272.702 1.00128.64 C \r\n< HETATM 110 O6 BMA A1090 252.825 212.637 272.422 1.00134.24 O \r\n< HETATM 111 H1 BMA A1090 256.173 211.473 269.639 1.00 0.00 H \r\n< HETATM 112 H2 BMA A1090 258.593 211.971 270.021 1.00 0.00 H \r\n< HETATM 113 H3 BMA A1090 257.313 210.655 271.708 1.00 0.00 H \r\n< HETATM 114 H4 BMA A1090 256.892 213.431 272.997 1.00 0.00 H \r\n< HETATM 115 H5 BMA A1090 254.940 211.438 271.712 1.00 0.00 H \r\n< HETATM 116 HO2 BMA A1090 257.638 214.252 271.528 1.00 0.00 H \r\n< HETATM 117 HO4 BMA A1090 255.419 211.317 273.984 1.00 0.00 H \r\n< HETATM 118 1H6 BMA A1090 254.136 214.223 272.402 1.00 0.00 H \r\n< HETATM 119 2H6 BMA A1090 254.349 213.101 273.764 1.00 0.00 H \r\n< HETATM 120 C1 MAN A1091 259.492 210.294 272.763 1.00122.76 C \r\n< HETATM 121 C2 MAN A1091 260.538 210.249 273.919 1.00124.24 C \r\n< HETATM 122 C3 MAN A1091 261.621 211.273 273.571 1.00125.75 C \r\n< HETATM 123 O3 MAN A1091 262.642 211.317 274.556 1.00126.60 O \r\n< HETATM 124 C4 MAN A1091 262.245 210.936 272.211 1.00125.75 C \r\n< HETATM 125 C5 MAN A1091 261.149 210.878 271.131 1.00125.34 C \r\n< HETATM 126 O5 MAN A1091 260.085 209.935 271.499 1.00124.16 O \r\n< HETATM 127 O2 MAN A1091 261.101 208.939 274.009 1.00123.44 O \r\n< HETATM 128 O4 MAN A1091 263.167 211.945 271.888 1.00125.69 O \r\n< HETATM 129 C6 MAN A1091 261.720 210.479 269.800 1.00125.99 C \r\n< HETATM 130 O6 MAN A1091 260.702 210.347 268.820 1.00125.95 O \r\n< HETATM 131 H1 MAN A1091 258.662 209.624 273.024 1.00 0.00 H \r\n< HETATM 132 H2 MAN A1091 260.061 210.511 274.863 1.00 0.00 H \r\n< HETATM 133 H3 MAN A1091 261.149 212.290 273.512 1.00 0.00 H \r\n< HETATM 134 HO3 MAN A1091 263.210 212.112 274.426 1.00 0.00 H \r\n< HETATM 135 H4 MAN A1091 262.767 209.941 272.286 1.00 0.00 H \r\n< HETATM 136 H5 MAN A1091 260.704 211.892 271.044 1.00 0.00 H \r\n< HETATM 137 HO2 MAN A1091 261.967 208.972 274.480 1.00 0.00 H \r\n< HETATM 138 HO4 MAN A1091 262.714 212.820 271.994 1.00 0.00 H \r\n< HETATM 139 1H6 MAN A1091 262.225 209.503 269.911 1.00 0.00 H \r\n< HETATM 140 2H6 MAN A1091 262.427 211.238 269.462 1.00 0.00 H \r\n< HETATM 141 HO6 MAN A1091 260.299 209.474 268.864 1.00 0.00 H \r\n---\r\n> HETATM 46 C1 NAG A1088 251.108 212.310 260.749 1.00 98.59 C \r\n> HETATM 47 C2 NAG A1088 251.784 211.068 261.379 1.00 98.76 C \r\n> HETATM 48 C3 NAG A1088 252.001 211.348 262.888 1.00100.47 C \r\n> HETATM 49 C4 NAG A1088 252.951 212.553 263.006 1.00100.19 C \r\n> HETATM 50 O4 NAG A1088 252.831 212.922 264.388 1.00102.34 O \r\n> HETATM 51 C5 NAG A1088 252.313 213.756 262.243 1.00 98.28 C \r\n> HETATM 52 O5 NAG A1088 252.023 213.426 260.828 1.00 97.23 O \r\n> HETATM 53 O3 NAG A1088 252.645 210.234 263.499 1.00101.27 O \r\n> HETATM 54 C6 NAG A1088 253.244 214.929 262.247 1.00 98.37 C \r\n> HETATM 55 O6 NAG A1088 253.147 215.677 261.045 1.00 98.14 O \r\n> HETATM 56 N2 NAG A1088 250.954 209.866 261.210 1.00 96.83 N \r\n> HETATM 57 C7 NAG A1088 251.525 208.701 260.870 1.00 96.48 C \r\n> HETATM 58 C8 NAG A1088 250.729 207.481 260.692 1.00 98.72 C \r\n> HETATM 59 O7 NAG A1088 252.756 208.658 260.678 1.00 95.58 O \r\n> HETATM 60 H1 NAG A1088 250.233 212.564 261.368 1.00 0.00 H \r\n> HETATM 61 H2 NAG A1088 252.752 210.924 260.877 1.00 0.00 H \r\n> HETATM 62 H3 NAG A1088 251.048 211.515 263.380 1.00 0.00 H \r\n> HETATM 63 H4 NAG A1088 253.954 212.314 262.702 1.00 0.00 H \r\n> HETATM 64 H5 NAG A1088 251.377 214.037 262.735 1.00 0.00 H \r\n> HETATM 65 HO3 NAG A1088 253.145 210.545 264.304 1.00 0.00 H \r\n> HETATM 66 1H6 NAG A1088 254.287 214.568 262.359 1.00 0.00 H \r\n> HETATM 67 2H6 NAG A1088 253.007 215.571 263.113 1.00 0.00 H \r\n> HETATM 68 HO6 NAG A1088 253.255 216.636 261.231 1.00 0.00 H \r\n> HETATM 69 HN2 NAG A1088 250.010 209.869 261.551 1.00 0.00 H \r\n> HETATM 70 H81 NAG A1088 249.809 207.519 261.304 1.00 0.00 H \r\n> HETATM 71 H82 NAG A1088 251.308 206.621 261.075 1.00 0.00 H \r\n> HETATM 72 H83 NAG A1088 250.523 207.291 259.626 1.00 0.00 H \r\n> HETATM 73 C1 NAG A1089 254.146 213.103 265.142 1.00103.89 C \r\n> HETATM 74 C2 NAG A1089 253.787 214.051 266.317 1.00102.67 C \r\n> HETATM 75 C3 NAG A1089 255.043 214.302 267.181 1.00104.00 C \r\n> HETATM 76 C4 NAG A1089 255.549 212.939 267.658 1.00108.18 C \r\n> HETATM 77 O4 NAG A1089 256.654 213.138 268.546 1.00112.50 O \r\n> HETATM 78 C5 NAG A1089 255.867 212.028 266.421 1.00106.70 C \r\n> HETATM 79 O5 NAG A1089 254.643 211.851 265.584 1.00106.53 O \r\n> HETATM 80 O3 NAG A1089 254.738 215.170 268.263 1.00103.48 O \r\n> HETATM 81 C6 NAG A1089 256.331 210.649 266.826 1.00103.51 C \r\n> HETATM 82 O6 NAG A1089 255.291 209.939 267.495 1.00101.39 O \r\n> HETATM 83 N2 NAG A1089 253.325 215.333 265.838 1.00101.98 N \r\n> HETATM 84 C7 NAG A1089 252.071 215.714 265.996 1.00103.96 C \r\n> HETATM 85 C8 NAG A1089 251.613 217.069 265.527 1.00105.79 C \r\n> HETATM 86 O7 NAG A1089 251.233 214.962 266.535 1.00104.32 O \r\n> HETATM 87 H1 NAG A1089 254.793 213.632 264.424 1.00 0.00 H \r\n> HETATM 88 H2 NAG A1089 253.028 213.539 266.971 1.00 0.00 H \r\n> HETATM 89 H3 NAG A1089 255.814 214.787 266.532 1.00 0.00 H \r\n> HETATM 90 H4 NAG A1089 254.707 212.465 268.227 1.00 0.00 H \r\n> HETATM 91 H5 NAG A1089 256.638 212.548 265.816 1.00 0.00 H \r\n> HETATM 92 HO3 NAG A1089 253.799 215.450 268.224 1.00 0.00 H \r\n> HETATM 93 1H6 NAG A1089 257.177 210.773 267.506 1.00 0.00 H \r\n> HETATM 94 2H6 NAG A1089 256.622 210.097 265.919 1.00 0.00 H \r\n> HETATM 95 HO6 NAG A1089 254.417 210.348 267.318 1.00 0.00 H \r\n> HETATM 96 HN2 NAG A1089 253.979 215.949 265.443 1.00 0.00 H \r\n> HETATM 97 H81 NAG A1089 252.438 217.786 265.639 1.00 0.00 H \r\n> HETATM 98 H82 NAG A1089 250.785 217.430 266.152 1.00 0.00 H \r\n> HETATM 99 H83 NAG A1089 251.258 216.996 264.491 1.00 0.00 H \r\n> HETATM 100 C1 BMA A1090 256.463 212.471 269.897 1.00114.62 C \r\n> HETATM 101 C2 BMA A1090 257.814 212.406 270.660 1.00113.55 C \r\n> HETATM 102 C3 BMA A1090 257.628 211.558 271.902 1.00116.23 C \r\n> HETATM 103 O3 BMA A1090 258.850 211.485 272.669 1.00118.98 O \r\n> HETATM 104 C4 BMA A1090 256.544 212.248 272.760 1.00116.94 C \r\n> HETATM 105 C5 BMA A1090 255.227 212.336 271.931 1.00120.97 C \r\n> HETATM 106 O5 BMA A1090 255.463 213.090 270.717 1.00117.53 O \r\n> HETATM 107 O2 BMA A1090 258.260 213.730 270.988 1.00110.74 O \r\n> HETATM 108 O4 BMA A1090 256.351 211.451 273.923 1.00114.63 O \r\n> HETATM 109 C6 BMA A1090 254.095 213.040 272.721 1.00128.64 C \r\n> HETATM 110 O6 BMA A1090 252.829 212.534 272.402 1.00134.24 O \r\n> HETATM 111 H1 BMA A1090 256.153 211.431 269.598 1.00 0.00 H \r\n> HETATM 112 H2 BMA A1090 258.589 211.950 269.991 1.00 0.00 H \r\n> HETATM 113 H3 BMA A1090 257.313 210.563 271.616 1.00 0.00 H \r\n> HETATM 114 H4 BMA A1090 256.875 213.253 273.072 1.00 0.00 H \r\n> HETATM 115 H5 BMA A1090 254.907 211.318 271.690 1.00 0.00 H \r\n> HETATM 116 HO2 BMA A1090 257.474 214.268 271.277 1.00 0.00 H \r\n> HETATM 117 HO4 BMA A1090 255.411 211.212 273.990 1.00 0.00 H \r\n> HETATM 118 1H6 BMA A1090 254.152 214.107 272.473 1.00 0.00 H \r\n> HETATM 119 2H6 BMA A1090 254.282 212.927 273.799 1.00 0.00 H \r\n> HETATM 120 C1 MAN A1091 259.515 210.105 272.569 1.00122.76 C \r\n> HETATM 121 C2 MAN A1091 260.518 209.953 273.768 1.00124.24 C \r\n> HETATM 122 C3 MAN A1091 261.605 211.016 273.559 1.00125.75 C \r\n> HETATM 123 O3 MAN A1091 262.565 210.961 274.609 1.00126.60 O \r\n> HETATM 124 C4 MAN A1091 262.288 210.788 272.213 1.00125.75 C \r\n> HETATM 125 C5 MAN A1091 261.227 210.873 271.076 1.00125.34 C \r\n> HETATM 126 O5 MAN A1091 260.148 209.899 271.311 1.00124.16 O \r\n> HETATM 127 O2 MAN A1091 261.112 208.638 273.757 1.00123.44 O \r\n> HETATM 128 O4 MAN A1091 263.213 211.844 272.053 1.00125.69 O \r\n> HETATM 129 C6 MAN A1091 261.848 210.507 269.752 1.00125.99 C \r\n> HETATM 130 O6 MAN A1091 260.921 209.773 268.971 1.00125.95 O \r\n> HETATM 131 H1 MAN A1091 258.665 209.405 272.750 1.00 0.00 H \r\n> HETATM 132 H2 MAN A1091 260.001 210.103 274.709 1.00 0.00 H \r\n> HETATM 133 H3 MAN A1091 261.125 212.006 273.560 1.00 0.00 H \r\n> HETATM 134 HO3 MAN A1091 263.428 211.311 274.294 1.00 0.00 H \r\n> HETATM 135 H4 MAN A1091 262.812 209.822 272.204 1.00 0.00 H \r\n> HETATM 136 H5 MAN A1091 260.814 211.903 271.043 1.00 0.00 H \r\n> HETATM 137 HO2 MAN A1091 261.580 208.470 274.615 1.00 0.00 H \r\n> HETATM 138 HO4 MAN A1091 262.708 212.677 271.893 1.00 0.00 H \r\n> HETATM 139 1H6 MAN A1091 262.737 209.886 269.914 1.00 0.00 H \r\n> HETATM 140 2H6 MAN A1091 262.134 211.429 269.216 1.00 0.00 H \r\n> HETATM 141 HO6 MAN A1091 260.785 210.229 268.091 1.00 0.00 H \r\n157,178c157,178\r\n< HETATM 143 C1 MAN A1092 252.594 211.407 273.237 1.00137.80 C \r\n< HETATM 144 C2 MAN A1092 251.445 210.532 272.619 1.00140.10 C \r\n< HETATM 145 C3 MAN A1092 250.144 211.294 272.736 1.00140.27 C \r\n< HETATM 146 O3 MAN A1092 249.059 210.454 272.233 1.00141.79 O \r\n< HETATM 147 C4 MAN A1092 249.888 211.608 274.219 1.00140.51 C \r\n< HETATM 148 C5 MAN A1092 251.053 212.493 274.793 1.00140.61 C \r\n< HETATM 149 O5 MAN A1092 252.311 211.747 274.632 1.00140.10 O \r\n< HETATM 150 O2 MAN A1092 251.367 209.280 273.254 1.00140.50 O \r\n< HETATM 151 O4 MAN A1092 248.650 212.281 274.307 1.00139.88 O \r\n< HETATM 152 C6 MAN A1092 250.882 212.841 276.274 1.00142.44 C \r\n< HETATM 153 O6 MAN A1092 250.984 211.662 277.110 1.00143.52 O \r\n< HETATM 154 H1 MAN A1092 253.503 210.862 273.129 1.00 0.00 H \r\n< HETATM 155 H2 MAN A1092 251.679 210.361 271.550 1.00 0.00 H \r\n< HETATM 156 H3 MAN A1092 250.195 212.209 272.130 1.00 0.00 H \r\n< HETATM 157 HO3 MAN A1092 249.244 210.215 271.318 1.00 0.00 H \r\n< HETATM 158 H4 MAN A1092 249.821 210.668 274.796 1.00 0.00 H \r\n< HETATM 159 H5 MAN A1092 251.093 213.421 274.215 1.00 0.00 H \r\n< HETATM 160 HO2 MAN A1092 251.792 209.368 274.152 1.00 0.00 H \r\n< HETATM 161 HO4 MAN A1092 248.668 212.897 275.060 1.00 0.00 H \r\n< HETATM 162 1H6 MAN A1092 249.889 213.294 276.441 1.00 0.00 H \r\n< HETATM 163 2H6 MAN A1092 251.662 213.559 276.592 1.00 0.00 H \r\n< HETATM 164 HO6 MAN A1092 251.442 211.887 277.956 1.00 0.00 H \r\n---\r\n> HETATM 143 C1 MAN A1092 252.459 211.295 273.176 1.00137.80 C \r\n> HETATM 144 C2 MAN A1092 251.137 210.650 272.640 1.00140.10 C \r\n> HETATM 145 C3 MAN A1092 249.962 211.616 272.949 1.00140.27 C \r\n> HETATM 146 O3 MAN A1092 248.685 211.073 272.578 1.00141.79 O \r\n> HETATM 147 C4 MAN A1092 249.914 211.895 274.467 1.00140.51 C \r\n> HETATM 148 C5 MAN A1092 251.282 212.494 274.913 1.00140.61 C \r\n> HETATM 149 O5 MAN A1092 252.383 211.566 274.615 1.00140.10 O \r\n> HETATM 150 O2 MAN A1092 250.928 209.429 273.286 1.00140.50 O \r\n> HETATM 151 O4 MAN A1092 248.844 212.820 274.697 1.00139.88 O \r\n> HETATM 152 C6 MAN A1092 251.345 212.885 276.365 1.00142.44 C \r\n> HETATM 153 O6 MAN A1092 251.235 211.729 277.218 1.00143.52 O \r\n> HETATM 154 H1 MAN A1092 253.307 210.613 272.932 1.00 0.00 H \r\n> HETATM 155 H2 MAN A1092 251.236 210.517 271.541 1.00 0.00 H \r\n> HETATM 156 H3 MAN A1092 250.109 212.563 272.393 1.00 0.00 H \r\n> HETATM 157 HO3 MAN A1092 247.947 211.704 272.799 1.00 0.00 H \r\n> HETATM 158 H4 MAN A1092 249.724 210.945 275.008 1.00 0.00 H \r\n> HETATM 159 H5 MAN A1092 251.444 213.425 274.321 1.00 0.00 H \r\n> HETATM 160 HO2 MAN A1092 251.372 209.445 274.163 1.00 0.00 H \r\n> HETATM 161 HO4 MAN A1092 249.117 213.526 275.319 1.00 0.00 H \r\n> HETATM 162 1H6 MAN A1092 250.530 213.585 276.604 1.00 0.00 H \r\n> HETATM 163 2H6 MAN A1092 252.319 213.351 276.562 1.00 0.00 H \r\n> HETATM 164 HO6 MAN A1092 252.000 211.723 277.852 1.00 0.00 H \r\n303,311c303,311\r\n< pose -17.3115 6.8826 18.7972 0.10773 3.86519 -11.0917 14.1996 -1.37571 1.03618 0 0 -0.66924 0 0 0 0.05934 3.45203 -0.6557 0 -1.4221 -0.31159 19.8297 12.8941 3.54446 19.084 0.29615 71.2106\r\n< GLU:NtermTruncation_1 -1.56638 0.7114 1.21711 0.00749 0.31697 0 0 -0.13021 0.42317 0 0 0 0 0 0 -0.02191 3.34789 0 0 -2.72453 0 0.0865 0.12752 0.02153 0 0.00122 1.81778\r\n< ASN:N-glycosylated_2 -2.47551 1.38147 2.06264 0.01063 0.36468 0 0 -0.18133 0.12299 0 0 -0.33462 0 0 0 0.08124 0 -0.6557 0 -1.34026 -0.15579 0.69732 1.03575 0.13919 0 0.04026 0.79296\r\n< VAL:CtermTruncation_3 -1.35339 0.4633 0.88455 0.01861 0.02604 0 0 -0.08338 0.13761 0 0 0 0 0 0 0 0.10414 0 0 2.64269 -0.15579 0.27528 0.24873 0.1066 0 0.04432 3.35931\r\n< ->4)-beta-D-Glcp:2-AcNH_4 -2.97006 1.08839 3.56165 0.01929 1.11652 -2.92028 3.85703 -0.2328 0.1519 0 0 -0.33462 0 0 0 0 0 0 0 0 0 3.04806 2.57189 0.33846 2.81145 0.01793 12.1248\r\n< ->4)-beta-D-Glcp:2-AcNH_5 -3.02863 0.61803 3.84278 0.01687 0.81229 -2.87295 3.37369 -0.22718 0.22273 0 0 0 0 0 0 0 0 0 0 0 0 4.83258 3.22928 0.65197 4.93905 0.09645 16.507\r\n< ->3)-beta-D-Manp:->6)-branch_6 -3.47178 1.43825 4.30091 0.01515 0.33912 -1.75571 3.02952 -0.26222 -0.03666 0 0 0 0 0 0 0 0 0 0 0 0 5.37326 2.72081 0.84171 6.15035 0.09597 18.7787\r\n< ->3)-alpha-D-Manp:non-reducing_end_7 -1.46076 0.51992 1.83298 0.01026 0.37673 -1.76828 2.05234 -0.15007 -0.09408 0 0 0 0 0 0 0 0 0 0 0 0 2.61315 1.42909 0.51862 2.75997 0 8.63986\r\n< ->3)-alpha-D-Manp:non-reducing_end_8 -0.98498 0.66184 1.09453 0.00944 0.51285 -1.77449 1.887 -0.10852 0.10851 0 0 0 0 0 0 0 0 0 0 0 0 2.90349 1.53098 0.92639 2.42323 0 9.19027\r\n---\r\n> pose -17.4418 6.28125 18.299 0.12884 3.82231 -11.2269 14.4995 -2.1494 0.76657 0 0 -0.298 0 0 0 0.19338 2.65969 -0.48229 0 -1.4221 0.2737 21.6595 16.6086 4.40004 16.8751 0.5176 73.9645\r\n> GLU:NtermTruncation_1 -1.57006 1.11983 1.32199 0.00588 0.27043 0 0 -0.22296 0.3111 0 0 0 0 0 0 0.08849 2.61731 0 0 -2.72453 0 0.13276 0.11693 0.04465 0 0.02965 1.54146\r\n> ASN:N-glycosylated_2 -2.55922 0.83714 2.07705 0.00808 0.31677 0 0 -0.55116 0.02107 0 0 0 0 0 0 0.10489 0 -0.48229 0 -1.34026 0.13685 1.05115 0.95324 0.33803 0 0.2365 1.14785\r\n> VAL:CtermTruncation_3 -1.38376 0.73456 0.9248 0.04238 0.05841 0 0 -0.1763 0.15012 0 0 0 0 0 0 0 0.04239 0 0 2.64269 0.13685 0.59202 0.33373 0.25467 0 0.17048 4.52305\r\n> ->4)-beta-D-Glcp:2-AcNH_4 -3.19829 0.63049 3.52165 0.02131 1.0085 -2.92151 4.26236 -0.53979 0.12462 0 0 -0.149 0 0 0 0 0 0 0 0 0 3.12216 2.70199 0.5171 2.38693 0.06059 11.5491\r\n> ->4)-beta-D-Glcp:2-AcNH_5 -2.94047 0.61604 3.49306 0.01742 0.85806 -2.95414 3.48349 -0.14082 0.1259 0 0 -0.149 0 0 0 0 0 0 0 0 0 5.07615 4.20427 0.7726 4.37201 0.01542 16.85\r\n> ->3)-beta-D-Manp:->6)-branch_6 -3.43074 1.337 4.20115 0.01309 0.34222 -1.75538 2.61811 -0.25123 0.02041 0 0 0 0 0 0 0 0 0 0 0 0 5.84415 4.01113 1.0174 5.63243 0.00496 19.6047\r\n> ->3)-alpha-D-Manp:non-reducing_end_7 -1.36933 0.48436 1.66755 0.01109 0.44807 -1.80727 2.21711 -0.17049 -0.11032 0 0 0 0 0 0 0 0 0 0 0 0 2.885 2.10385 0.70642 2.2533 0 9.31934\r\n> ->3)-alpha-D-Manp:non-reducing_end_8 -0.98996 0.52181 1.09175 0.00959 0.51985 -1.78863 1.91844 -0.09666 0.12367 0 0 0 0 0 0 0 0 0 0 0 0 2.95609 2.18345 0.74916 2.23041 0 9.42898\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycan_refinment/toy_0001.pdb /home/benchmark/working_dir/master:61997/glycan_refinment/toy_0001.pdb\r\n10,52c10,52\r\n< LINK ND2 ASN A1201 C1 NAG A1701 1.49 \r\n< LINK O4 NAG A1701 C1 NAG A1702 1.49 \r\n< LINK O4 NAG A1702 C1 BMA A1703 1.52 \r\n< ATOM 1 N CYS A1200 225.067 197.850 276.823 1.00 0.00 N \r\n< ATOM 2 CA CYS A1200 226.252 198.436 276.210 1.00 0.00 C \r\n< ATOM 3 C CYS A1200 227.214 197.363 275.698 1.00 0.00 C \r\n< ATOM 4 O CYS A1200 227.523 196.401 276.432 1.00 0.00 O \r\n< ATOM 5 CB CYS A1200 226.980 199.299 277.243 1.00 0.00 C \r\n< ATOM 6 SG CYS A1200 225.972 200.665 277.899 1.00 0.00 S \r\n< ATOM 7 H CYS A1200 224.169 198.039 276.443 1.00 0.00 H \r\n< ATOM 8 HA CYS A1200 225.938 199.063 275.375 1.00 0.00 H \r\n< ATOM 9 1HB CYS A1200 227.317 198.680 278.069 1.00 0.00 H \r\n< ATOM 10 2HB CYS A1200 227.856 199.713 276.757 1.00 0.00 H \r\n< ATOM 11 HG CYS A1200 226.852 201.002 278.844 1.00 0.00 H \r\n< ATOM 12 N ASN A1201 227.666 197.506 274.472 1.00 0.00 N \r\n< ATOM 13 CA ASN A1201 228.585 196.528 273.867 1.00 0.00 C \r\n< ATOM 14 C ASN A1201 229.996 196.731 274.361 1.00 0.00 C \r\n< ATOM 15 O ASN A1201 230.775 195.789 274.519 1.00 0.00 O \r\n< ATOM 16 CB ASN A1201 228.593 196.628 272.354 1.00 0.00 C \r\n< ATOM 17 CG ASN A1201 229.217 195.379 271.695 1.00 0.00 C \r\n< ATOM 18 OD1 ASN A1201 228.532 194.332 271.634 1.00 0.00 O \r\n< ATOM 19 ND2 ASN A1201 230.430 195.474 271.238 1.00 0.00 N \r\n< ATOM 20 H ASN A1201 227.401 198.320 273.922 1.00 0.00 H \r\n< ATOM 21 HA ASN A1201 228.267 195.532 274.157 1.00 0.00 H \r\n< ATOM 22 1HB ASN A1201 227.582 196.774 271.978 1.00 0.00 H \r\n< ATOM 23 2HB ASN A1201 229.200 197.490 272.049 1.00 0.00 H \r\n< ATOM 24 1HD2 ASN A1201 230.872 194.693 270.837 1.00 0.00 H \r\n< ATOM 25 N VAL A1202 230.350 198.005 274.607 1.00 0.00 N \r\n< ATOM 26 CA VAL A1202 231.697 198.319 275.016 1.00 0.00 C \r\n< ATOM 27 C VAL A1202 232.214 197.358 276.087 1.00 0.00 C \r\n< ATOM 28 O VAL A1202 232.998 197.759 276.942 1.00 0.00 O \r\n< ATOM 29 CB VAL A1202 231.745 199.742 275.546 1.00 0.00 C \r\n< ATOM 30 CG1 VAL A1202 230.780 199.888 276.726 1.00 0.00 C \r\n< ATOM 31 CG2 VAL A1202 233.167 200.069 275.942 1.00 0.00 C \r\n< ATOM 32 H VAL A1202 229.654 198.716 274.507 1.00 0.00 H \r\n< ATOM 33 HA VAL A1202 232.347 198.282 274.149 1.00 0.00 H \r\n< ATOM 34 HB VAL A1202 231.372 200.445 274.775 1.00 0.00 H \r\n< ATOM 35 1HG1 VAL A1202 230.795 200.918 277.131 1.00 0.00 H \r\n< ATOM 36 2HG1 VAL A1202 229.752 199.676 276.423 1.00 0.00 H \r\n< ATOM 37 3HG1 VAL A1202 231.086 199.217 277.527 1.00 0.00 H \r\n< ATOM 38 1HG2 VAL A1202 233.239 201.096 276.309 1.00 0.00 H \r\n< ATOM 39 2HG2 VAL A1202 233.491 199.379 276.723 1.00 0.00 H \r\n< ATOM 40 3HG2 VAL A1202 233.811 199.964 275.065 1.00 0.00 H \r\n---\r\n> LINK ND2 ASN A1201 C1 NAG A1701 1.47 \r\n> LINK O4 NAG A1701 C1 NAG A1702 1.53 \r\n> LINK O4 NAG A1702 C1 BMA A1703 1.51 \r\n> ATOM 1 N CYS A1200 225.092 197.393 276.674 1.00 0.00 N \r\n> ATOM 2 CA CYS A1200 226.369 197.964 276.245 1.00 0.00 C \r\n> ATOM 3 C CYS A1200 227.259 196.954 275.513 1.00 0.00 C \r\n> ATOM 4 O CYS A1200 227.337 195.788 275.903 1.00 0.00 O \r\n> ATOM 5 CB CYS A1200 227.155 198.503 277.442 1.00 0.00 C \r\n> ATOM 6 SG CYS A1200 226.322 199.802 278.374 1.00 0.00 S \r\n> ATOM 7 H CYS A1200 224.682 197.690 277.556 1.00 0.00 H \r\n> ATOM 8 HA CYS A1200 226.177 198.766 275.544 1.00 0.00 H \r\n> ATOM 9 1HB CYS A1200 227.422 197.654 278.106 1.00 0.00 H \r\n> ATOM 10 2HB CYS A1200 228.070 198.908 277.039 1.00 0.00 H \r\n> ATOM 11 HG CYS A1200 227.422 200.251 279.024 1.00 0.00 H \r\n> ATOM 12 N ASN A1201 227.943 197.408 274.462 1.00 0.00 N \r\n> ATOM 13 CA ASN A1201 228.820 196.568 273.673 1.00 0.00 C \r\n> ATOM 14 C ASN A1201 230.283 196.985 273.798 1.00 0.00 C \r\n> ATOM 15 O ASN A1201 231.122 196.574 273.003 1.00 0.00 O \r\n> ATOM 16 CB ASN A1201 228.392 196.572 272.221 1.00 0.00 C \r\n> ATOM 17 CG ASN A1201 228.930 195.367 271.470 1.00 0.00 C \r\n> ATOM 18 OD1 ASN A1201 228.179 194.434 271.164 1.00 0.00 O \r\n> ATOM 19 ND2 ASN A1201 230.209 195.372 271.207 1.00 0.00 N \r\n> ATOM 20 H ASN A1201 227.831 198.393 274.222 1.00 0.00 H \r\n> ATOM 21 HA ASN A1201 228.741 195.545 274.062 1.00 0.00 H \r\n> ATOM 22 1HB ASN A1201 227.313 196.613 272.125 1.00 0.00 H \r\n> ATOM 23 2HB ASN A1201 228.799 197.469 271.714 1.00 0.00 H \r\n> ATOM 24 2HD2 ASN A1201 230.769 196.163 271.499 1.00 0.00 H \r\n> ATOM 25 N VAL A1202 230.560 197.792 274.816 1.00 0.00 N \r\n> ATOM 26 CA VAL A1202 231.912 198.268 275.047 1.00 0.00 C \r\n> ATOM 27 C VAL A1202 232.534 197.554 276.254 1.00 0.00 C \r\n> ATOM 28 O VAL A1202 232.315 197.945 277.418 1.00 0.00 O \r\n> ATOM 29 CB VAL A1202 231.905 199.781 275.273 1.00 0.00 C \r\n> ATOM 30 CG1 VAL A1202 230.881 200.150 276.280 1.00 0.00 C \r\n> ATOM 31 CG2 VAL A1202 233.239 200.244 275.724 1.00 0.00 C \r\n> ATOM 32 H VAL A1202 229.798 198.100 275.425 1.00 0.00 H \r\n> ATOM 33 HA VAL A1202 232.511 198.032 274.184 1.00 0.00 H \r\n> ATOM 34 HB VAL A1202 231.631 200.253 274.341 1.00 0.00 H \r\n> ATOM 35 1HG1 VAL A1202 230.867 201.233 276.413 1.00 0.00 H \r\n> ATOM 36 2HG1 VAL A1202 229.896 199.814 275.927 1.00 0.00 H \r\n> ATOM 37 3HG1 VAL A1202 231.141 199.680 277.205 1.00 0.00 H \r\n> ATOM 38 1HG2 VAL A1202 233.215 201.331 275.863 1.00 0.00 H \r\n> ATOM 39 2HG2 VAL A1202 233.500 199.785 276.636 1.00 0.00 H \r\n> ATOM 40 3HG2 VAL A1202 233.980 199.992 274.955 1.00 0.00 H \r\n54,129c54,129\r\n< HETATM 42 C1 NAG A1701 231.111 194.285 270.646 1.00 89.24 C \r\n< HETATM 43 C2 NAG A1701 232.431 194.653 269.878 1.00 96.57 C \r\n< HETATM 44 C3 NAG A1701 233.041 193.368 269.301 1.00 92.77 C \r\n< HETATM 45 C4 NAG A1701 233.369 192.403 270.483 1.00105.79 C \r\n< HETATM 46 O4 NAG A1701 233.926 191.155 270.035 1.00114.98 O \r\n< HETATM 47 C5 NAG A1701 231.992 192.134 271.180 1.00106.19 C \r\n< HETATM 48 O5 NAG A1701 231.407 193.361 271.685 1.00 96.08 O \r\n< HETATM 49 O3 NAG A1701 234.199 193.744 268.548 1.00 86.00 O \r\n< HETATM 50 C6 NAG A1701 232.054 191.167 272.312 1.00112.27 C \r\n< HETATM 51 O6 NAG A1701 231.016 190.215 272.210 1.00119.55 O \r\n< HETATM 52 N2 NAG A1701 232.102 195.531 268.740 1.00107.38 N \r\n< HETATM 53 C7 NAG A1701 232.292 196.867 268.791 1.00118.70 C \r\n< HETATM 54 C8 NAG A1701 232.822 197.635 269.983 1.00119.00 C \r\n< HETATM 55 O7 NAG A1701 232.013 197.478 267.772 1.00126.28 O \r\n< HETATM 56 H1 NAG A1701 230.396 193.799 269.914 1.00 0.00 H \r\n< HETATM 57 H2 NAG A1701 233.149 195.113 270.566 1.00 0.00 H \r\n< HETATM 58 H3 NAG A1701 232.313 192.915 268.610 1.00 0.00 H \r\n< HETATM 59 H4 NAG A1701 234.056 192.921 271.177 1.00 0.00 H \r\n< HETATM 60 H5 NAG A1701 231.316 191.699 270.438 1.00 0.00 H \r\n< HETATM 61 HO3 NAG A1701 234.911 193.946 269.163 1.00 0.00 H \r\n< HETATM 62 1H6 NAG A1701 231.944 191.727 273.274 1.00 0.00 H \r\n< HETATM 63 2H6 NAG A1701 233.067 190.641 272.323 1.00 0.00 H \r\n< HETATM 64 HO6 NAG A1701 230.885 189.977 271.269 1.00 0.00 H \r\n< HETATM 65 HN2 NAG A1701 231.901 195.129 267.846 1.00 0.00 H \r\n< HETATM 66 H81 NAG A1701 232.062 197.601 270.811 1.00 0.00 H \r\n< HETATM 67 H82 NAG A1701 232.921 198.708 269.721 1.00 0.00 H \r\n< HETATM 68 H83 NAG A1701 233.785 197.243 270.305 1.00 0.00 H \r\n< HETATM 69 C1 NAG A1702 235.268 191.271 269.401 1.00122.91 C \r\n< HETATM 70 C2 NAG A1702 235.101 190.863 267.915 1.00131.46 C \r\n< HETATM 71 C3 NAG A1702 236.472 190.834 267.221 1.00134.07 C \r\n< HETATM 72 C4 NAG A1702 237.044 192.296 267.319 1.00127.74 C \r\n< HETATM 73 O4 NAG A1702 238.271 192.479 266.565 1.00131.63 O \r\n< HETATM 74 C5 NAG A1702 237.188 192.699 268.836 1.00118.22 C \r\n< HETATM 75 O5 NAG A1702 235.849 192.605 269.484 1.00120.40 O \r\n< HETATM 76 O3 NAG A1702 236.380 190.432 265.899 1.00142.39 O \r\n< HETATM 77 C6 NAG A1702 237.631 194.157 268.971 1.00102.93 C \r\n< HETATM 78 O6 NAG A1702 236.702 194.929 269.693 1.00 92.49 O \r\n< HETATM 79 N2 NAG A1702 234.364 189.559 267.722 1.00135.83 N \r\n< HETATM 80 C7 NAG A1702 234.813 188.384 268.149 1.00138.87 C \r\n< HETATM 81 C8 NAG A1702 234.042 187.125 267.815 1.00139.15 C \r\n< HETATM 82 O7 NAG A1702 235.861 188.293 268.805 1.00140.14 O \r\n< HETATM 83 H1 NAG A1702 235.872 190.503 269.923 1.00 0.00 H \r\n< HETATM 84 H2 NAG A1702 234.492 191.643 267.423 1.00 0.00 H \r\n< HETATM 85 H3 NAG A1702 237.114 190.148 267.785 1.00 0.00 H \r\n< HETATM 86 H4 NAG A1702 236.282 192.958 266.869 1.00 0.00 H \r\n< HETATM 87 H5 NAG A1702 237.896 192.065 269.328 1.00 0.00 H \r\n< HETATM 88 HO3 NAG A1702 235.758 191.036 265.397 1.00 0.00 H \r\n< HETATM 89 1H6 NAG A1702 237.782 194.622 267.955 1.00 0.00 H \r\n< HETATM 90 2H6 NAG A1702 238.597 194.185 269.504 1.00 0.00 H \r\n< HETATM 91 HO6 NAG A1702 236.582 195.803 269.265 1.00 0.00 H \r\n< HETATM 92 HN2 NAG A1702 233.497 189.586 267.252 1.00 0.00 H \r\n< HETATM 93 H81 NAG A1702 233.059 187.386 267.420 1.00 0.00 H \r\n< HETATM 94 H82 NAG A1702 233.888 186.543 268.735 1.00 0.00 H \r\n< HETATM 95 H83 NAG A1702 234.638 186.520 267.121 1.00 0.00 H \r\n< HETATM 96 C1 BMA A1703 239.465 191.630 266.960 1.00134.97 C \r\n< HETATM 97 C2 BMA A1703 239.792 190.730 265.747 1.00124.50 C \r\n< HETATM 98 C3 BMA A1703 240.993 189.827 266.099 1.00130.48 C \r\n< HETATM 99 O3 BMA A1703 241.357 189.012 264.972 1.00131.90 O \r\n< HETATM 100 C4 BMA A1703 242.204 190.716 266.464 1.00133.70 C \r\n< HETATM 101 C5 BMA A1703 241.796 191.597 267.664 1.00139.39 C \r\n< HETATM 102 O5 BMA A1703 240.599 192.446 267.328 1.00136.09 O \r\n< HETATM 103 O2 BMA A1703 240.091 191.548 264.610 1.00120.68 O \r\n< HETATM 104 O4 BMA A1703 243.281 189.882 266.844 1.00131.69 O \r\n< HETATM 105 C6 BMA A1703 242.979 192.480 268.087 1.00143.74 C \r\n< HETATM 106 O6 BMA A1703 244.064 191.688 268.533 1.00151.23 O \r\n< HETATM 107 H1 BMA A1703 239.098 190.991 267.788 1.00 0.00 H \r\n< HETATM 108 H2 BMA A1703 238.944 190.111 265.501 1.00 0.00 H \r\n< HETATM 109 H3 BMA A1703 240.719 189.184 266.945 1.00 0.00 H \r\n< HETATM 110 HO3 BMA A1703 241.885 189.529 264.347 1.00 0.00 H \r\n< HETATM 111 H4 BMA A1703 242.465 191.336 265.610 1.00 0.00 H \r\n< HETATM 112 H5 BMA A1703 241.540 190.948 268.527 1.00 0.00 H \r\n< HETATM 113 HO2 BMA A1703 239.472 191.326 263.872 1.00 0.00 H \r\n< HETATM 114 HO4 BMA A1703 243.607 189.402 266.035 1.00 0.00 H \r\n< HETATM 115 1H6 BMA A1703 242.656 193.156 268.897 1.00 0.00 H \r\n< HETATM 116 2H6 BMA A1703 243.297 193.085 267.208 1.00 0.00 H \r\n< HETATM 117 HO6 BMA A1703 244.893 192.221 268.500 1.00 0.00 H \r\n---\r\n> HETATM 42 C1 NAG A1701 230.858 194.178 270.641 1.00 89.24 C \r\n> HETATM 43 C2 NAG A1701 232.200 194.587 269.993 1.00 96.57 C \r\n> HETATM 44 C3 NAG A1701 232.885 193.320 269.422 1.00 92.77 C \r\n> HETATM 45 C4 NAG A1701 233.184 192.342 270.587 1.00105.79 C \r\n> HETATM 46 O4 NAG A1701 233.800 191.106 270.177 1.00114.98 O \r\n> HETATM 47 C5 NAG A1701 231.782 192.025 271.220 1.00106.19 C \r\n> HETATM 48 O5 NAG A1701 231.121 193.234 271.684 1.00 96.08 O \r\n> HETATM 49 O3 NAG A1701 234.067 193.696 268.752 1.00 86.00 O \r\n> HETATM 50 C6 NAG A1701 231.867 191.080 272.384 1.00112.27 C \r\n> HETATM 51 O6 NAG A1701 230.624 190.420 272.530 1.00119.55 O \r\n> HETATM 52 N2 NAG A1701 231.920 195.502 268.894 1.00107.38 N \r\n> HETATM 53 C7 NAG A1701 232.794 196.453 268.598 1.00118.70 C \r\n> HETATM 54 C8 NAG A1701 232.526 197.401 267.468 1.00119.00 C \r\n> HETATM 55 O7 NAG A1701 233.831 196.590 269.244 1.00126.28 O \r\n> HETATM 56 H1 NAG A1701 230.197 193.710 269.886 1.00 0.00 H \r\n> HETATM 57 H2 NAG A1701 232.817 195.053 270.770 1.00 0.00 H \r\n> HETATM 58 H3 NAG A1701 232.210 192.866 268.686 1.00 0.00 H \r\n> HETATM 59 H4 NAG A1701 233.827 192.846 271.342 1.00 0.00 H \r\n> HETATM 60 H5 NAG A1701 231.167 191.590 270.447 1.00 0.00 H \r\n> HETATM 61 HO3 NAG A1701 234.826 193.704 269.397 1.00 0.00 H \r\n> HETATM 62 1H6 NAG A1701 232.082 191.640 273.308 1.00 0.00 H \r\n> HETATM 63 2H6 NAG A1701 232.676 190.317 272.218 1.00 0.00 H \r\n> HETATM 64 HO6 NAG A1701 229.875 191.092 272.678 1.00 0.00 H \r\n> HETATM 65 HN2 NAG A1701 231.038 195.435 268.395 1.00 0.00 H \r\n> HETATM 66 H81 NAG A1701 232.573 196.836 266.501 1.00 0.00 H \r\n> HETATM 67 H82 NAG A1701 233.283 198.170 267.455 1.00 0.00 H \r\n> HETATM 68 H83 NAG A1701 231.547 197.869 267.622 1.00 0.00 H \r\n> HETATM 69 C1 NAG A1702 235.241 191.262 269.693 1.00122.91 C \r\n> HETATM 70 C2 NAG A1702 235.230 190.829 268.201 1.00131.46 C \r\n> HETATM 71 C3 NAG A1702 236.634 190.924 267.612 1.00134.07 C \r\n> HETATM 72 C4 NAG A1702 237.078 192.389 267.756 1.00127.74 C \r\n> HETATM 73 O4 NAG A1702 238.272 192.790 267.016 1.00131.63 O \r\n> HETATM 74 C5 NAG A1702 237.122 192.723 269.276 1.00118.22 C \r\n> HETATM 75 O5 NAG A1702 235.755 192.606 269.839 1.00120.40 O \r\n> HETATM 76 O3 NAG A1702 236.649 190.561 266.213 1.00142.39 O \r\n> HETATM 77 C6 NAG A1702 237.625 194.142 269.456 1.00102.93 C \r\n> HETATM 78 O6 NAG A1702 237.197 194.654 270.706 1.00 92.49 O \r\n> HETATM 79 N2 NAG A1702 234.682 189.461 268.022 1.00135.83 N \r\n> HETATM 80 C7 NAG A1702 235.216 188.359 268.551 1.00138.87 C \r\n> HETATM 81 C8 NAG A1702 234.571 187.033 268.294 1.00139.15 C \r\n> HETATM 82 O7 NAG A1702 236.257 188.387 269.231 1.00140.14 O \r\n> HETATM 83 H1 NAG A1702 235.801 190.550 270.334 1.00 0.00 H \r\n> HETATM 84 H2 NAG A1702 234.579 191.524 267.670 1.00 0.00 H \r\n> HETATM 85 H3 NAG A1702 237.311 190.269 268.177 1.00 0.00 H \r\n> HETATM 86 H4 NAG A1702 236.283 192.978 267.306 1.00 0.00 H \r\n> HETATM 87 H5 NAG A1702 237.797 192.039 269.791 1.00 0.00 H \r\n> HETATM 88 HO3 NAG A1702 235.890 189.974 266.041 1.00 0.00 H \r\n> HETATM 89 1H6 NAG A1702 237.189 194.782 268.664 1.00 0.00 H \r\n> HETATM 90 2H6 NAG A1702 238.706 194.157 269.389 1.00 0.00 H \r\n> HETATM 91 HO6 NAG A1702 237.802 195.383 270.966 1.00 0.00 H \r\n> HETATM 92 HN2 NAG A1702 233.940 189.339 267.344 1.00 0.00 H \r\n> HETATM 93 H81 NAG A1702 233.481 187.134 268.417 1.00 0.00 H \r\n> HETATM 94 H82 NAG A1702 234.925 186.312 269.047 1.00 0.00 H \r\n> HETATM 95 H83 NAG A1702 234.860 186.677 267.293 1.00 0.00 H \r\n> HETATM 96 C1 BMA A1703 239.436 191.825 267.008 1.00134.97 C \r\n> HETATM 97 C2 BMA A1703 239.696 191.405 265.532 1.00124.50 C \r\n> HETATM 98 C3 BMA A1703 240.907 190.448 265.470 1.00130.48 C \r\n> HETATM 99 O3 BMA A1703 241.159 190.057 264.107 1.00131.90 O \r\n> HETATM 100 C4 BMA A1703 242.112 191.209 266.069 1.00133.70 C \r\n> HETATM 101 C5 BMA A1703 241.742 191.563 267.574 1.00139.39 C \r\n> HETATM 102 O5 BMA A1703 240.580 192.434 267.595 1.00136.09 O \r\n> HETATM 103 O2 BMA A1703 239.933 192.590 264.807 1.00120.68 O \r\n> HETATM 104 O4 BMA A1703 243.270 190.414 266.004 1.00131.69 O \r\n> HETATM 105 C6 BMA A1703 242.818 192.333 268.266 1.00143.74 C \r\n> HETATM 106 O6 BMA A1703 243.976 191.567 268.492 1.00151.23 O \r\n> HETATM 107 H1 BMA A1703 239.111 190.976 267.600 1.00 0.00 H \r\n> HETATM 108 H2 BMA A1703 238.813 190.891 265.158 1.00 0.00 H \r\n> HETATM 109 H3 BMA A1703 240.678 189.556 266.067 1.00 0.00 H \r\n> HETATM 110 HO3 BMA A1703 240.894 190.794 263.499 1.00 0.00 H \r\n> HETATM 111 H4 BMA A1703 242.284 192.130 265.507 1.00 0.00 H \r\n> HETATM 112 H5 BMA A1703 241.551 190.633 268.096 1.00 0.00 H \r\n> HETATM 113 HO2 BMA A1703 240.143 192.369 263.905 1.00 0.00 H \r\n> HETATM 114 HO4 BMA A1703 244.043 191.001 266.063 1.00 0.00 H \r\n> HETATM 115 1H6 BMA A1703 242.409 192.650 269.246 1.00 0.00 H \r\n> HETATM 116 2H6 BMA A1703 243.080 193.234 267.680 1.00 0.00 H \r\n> HETATM 117 HO6 BMA A1703 244.268 191.146 267.658 1.00 0.00 H \r\n212,218c212,218\r\n< pose -12.5651 6.08563 13.5775 0.28077 2.93565 -7.83988 10.1401 -0.99499 0.43568 0 0 -0.39746 -0.97305 0 0 -0.05773 1.85241 0.17475 0 4.55722 0.14749 13.4301 10.6877 3.42228 8.72824 0.29985 53.9273\r\n< CYS:NtermTruncation_1 -0.99144 0.61226 0.34619 0.00253 0.01263 0 0 -0.07414 0.62974 0 0 0 0 0 0 -0.0161 0.53685 0 0 3.25479 0 0.12836 0.10123 0.05176 0 0.02598 4.62065\r\n< ASN:N-glycosylated_2 -2.14557 0.93867 1.82975 0.00485 0.70603 0 0 -0.36904 0.32281 0 0 -0.19873 0 0 0 -0.04162 0 0.17475 0 -1.34026 0.07375 0.55323 0.55712 0.19954 0 0.07513 1.34039\r\n< VAL:CtermTruncation_3 -1.38238 0.73621 0.58475 0.22268 0.0887 0 0 -0.13178 -0.00578 0 0 0 0 0 0 0 1.31556 0 0 2.64269 0.07375 0.58908 0.61798 0.17172 0 0.10837 5.63156\r\n< ->4)-beta-D-Glcp:2-AcNH_4 -3.48821 1.65534 4.63311 0.02149 0.58811 -2.90894 4.29834 -0.28142 -0.15676 0 0 -0.19873 -0.48653 0 0 0 0 0 0 0 0 2.55963 1.97713 0.51508 2.07388 0.01904 10.8206\r\n< ->4)-beta-D-Glcp:2-AcNH_5 -3.31124 1.50038 4.77288 0.0189 1.06526 -3.06373 3.78021 -0.06715 -0.25011 0 0 0 -0.48653 0 0 0 0 0 0 0 0 5.42328 4.10908 1.20645 4.24872 0.03793 18.9843\r\n< ->3)-beta-D-Manp:non-reducing_end_6 -1.24627 0.64278 1.41086 0.01031 0.47492 -1.86721 2.06159 -0.07145 -0.10422 0 0 0 0 0 0 0 0 0 0 0 0 4.17653 3.32515 1.27773 2.40564 0.0334 12.5298\r\n---\r\n> pose -11.6459 4.12314 13.8974 0.12621 3.71822 -8.04911 10.6017 -1.36732 0.08615 0 0 0 0 0 0 -0.055 3.119 -0.54467 0 4.55722 -0.38566 12.7533 9.73373 2.47623 10.0506 0.38489 53.5802\r\n> CYS:NtermTruncation_1 -0.87093 0.08149 0.30768 0.00234 0.01178 0 0 -0.09091 0.66757 0 0 0 0 0 0 -0.0043 0.27064 0 0 3.25479 0 0.17443 0.23321 0.02712 0 0.0307 4.0956\r\n> ASN:N-glycosylated_2 -2.01557 0.3512 2.0957 0.01983 1.01817 0 0 -0.4825 0.04407 0 0 0 0 0 0 -0.0507 0 -0.54467 0 -1.34026 -0.19283 0.45731 0.45621 0.08054 0 0.14866 0.04516\r\n> VAL:CtermTruncation_3 -1.11466 0.08795 0.51079 0.05103 0.08933 0 0 -0.11259 0.19151 0 0 0 0 0 0 0 2.84836 0 0 2.64269 -0.19283 0.48608 0.2662 0.24642 0 0.10656 6.10684\r\n> ->4)-beta-D-Glcp:2-AcNH_4 -3.24091 0.93611 4.82463 0.01935 1.10264 -2.97156 3.86977 -0.42556 -0.35636 0 0 0 0 0 0 0 0 0 0 0 0 2.26307 1.37726 0.4549 2.12344 0.05782 10.0346\r\n> ->4)-beta-D-Glcp:2-AcNH_5 -3.17507 1.66245 4.66293 0.02233 1.05104 -3.14516 4.46638 -0.16222 -0.25715 0 0 0 0 0 0 0 0 0 0 0 0 5.13716 3.90442 0.78793 4.74984 0.0221 19.727\r\n> ->3)-beta-D-Manp:non-reducing_end_6 -1.22874 1.00394 1.49568 0.01133 0.44526 -1.93239 2.26558 -0.09353 -0.2035 0 0 0 0 0 0 0 0 0 0 0 0 4.23526 3.49644 0.87931 3.17735 0.01905 13.571\r\n", "state": "failed" }, "glycan_relax": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/glycan_relax/log and /home/benchmark/working_dir/master:61997/glycan_relax/log differ\r\nFiles /home/benchmark/working_dir/master:61996/glycan_relax/pareto_original_0001.pdb and /home/benchmark/working_dir/master:61997/glycan_relax/pareto_original_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/glycan_relax/score.sc and /home/benchmark/working_dir/master:61997/glycan_relax/score.sc differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycan_relax/log /home/benchmark/working_dir/master:61997/glycan_relax/log\r\n143c143\r\n< protocols.carbohydrates.GlycanSampler: starting energy: 36786.5\r\n---\r\n> protocols.carbohydrates.GlycanSampler: starting energy: 36781.6\r\n171c171\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZZZZZZ, best_energy: 3423.68\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZZZZZZ, best_energy: 3421.81\r\n194c194\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZ, best_energy: 185.261\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZ, best_energy: 185.293\r\n211c211\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: CKVVQNKEYZZZZZZZ, best_energy: 12271.6\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: CKVVQNKEYZZZZZZZ, best_energy: 12270.4\r\n219c219\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZ, best_energy: 24.7063\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZ, best_energy: 24.6697\r\n223c223\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZ, best_energy: 115.269\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZ, best_energy: 115.27\r\n230c230\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: QINKEZZ, best_energy: 6794.92\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: QINKEZZ, best_energy: 6794.93\r\n237,239c237,239\r\n< protocols.carbohydrates.GlycanSampler: energy start: 36786.5\r\n< protocols.carbohydrates.GlycanSampler: energy final: 9458.99\r\n< protocols.carbohydrates.util: Shear accepts: 248/560\r\n---\r\n> protocols.carbohydrates.GlycanSampler: energy start: 36781.6\r\n> protocols.carbohydrates.GlycanSampler: energy final: 9456.3\r\n> protocols.carbohydrates.util: Shear accepts: 243/560\r\n243c243\r\n< core.pack.pack_rotamers: built 2293 rotamers at 25 positions.\r\n---\r\n> core.pack.pack_rotamers: built 2292 rotamers at 25 positions.\r\n245c245\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: CTNKVVQNKEYZZZZZZZZZZZZZZ, best_energy: 9964.93\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: CTNKVVQNKEYZZZZZZZZZZZZZZ, best_energy: 9958.38\r\n247c247\r\n< protocols.carbohydrates.util: Shear accepts: 251/560\r\n---\r\n> protocols.carbohydrates.util: Shear accepts: 232/560\r\n251c251\r\n< core.pack.pack_rotamers: built 2288 rotamers at 25 positions.\r\n---\r\n> core.pack.pack_rotamers: built 2287 rotamers at 25 positions.\r\n253c253\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: CTNKVVQNKEYZZZZZZZZZZZZZZ, best_energy: 9881.49\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: CTNKVVQNKEYZZZZZZZZZZZZZZ, best_energy: 9902.06\r\n255,257c255,257\r\n< protocols.carbohydrates.GlycanSampler: energy final post min: 8275.57\r\n< protocols.carbohydrates.GlycanSampler: energy recov post min: 8275.57\r\n< protocols.moves.TrialCounter: unk trials= 1195; accepts= 0.4510; energy_drop/trial= -23.85856\r\n---\r\n> protocols.carbohydrates.GlycanSampler: energy final post min: 8286.01\r\n> protocols.carbohydrates.GlycanSampler: energy recov post min: 8286.01\r\n> protocols.moves.TrialCounter: unk trials= 1195; accepts= 0.4310; energy_drop/trial= -23.84567\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycan_relax/pareto_original_0001.pdb /home/benchmark/working_dir/master:61997/glycan_relax/pareto_original_0001.pdb\r\n9833c9833\r\n< ATOM 9781 1HD2 ASN D 641 -284.083-136.529 -43.891 1.00 0.00 H \r\n---\r\n> ATOM 9781 2HD2 ASN D 641 -284.612-135.134 -44.767 1.00 0.00 H \r\n9883,9885c9883,9885\r\n< ATOM 9831 CG ASN D 645 -294.020-145.440 -49.082 1.00 0.00 C \r\n< ATOM 9832 OD1 ASN D 645 -292.830-145.779 -49.073 1.00 0.00 O \r\n< ATOM 9833 ND2 ASN D 645 -294.990-146.258 -48.761 1.00 0.00 N \r\n---\r\n> ATOM 9831 CG ASN D 645 -294.026-145.441 -49.077 1.00 0.00 C \r\n> ATOM 9832 OD1 ASN D 645 -292.837-145.782 -49.058 1.00 0.00 O \r\n> ATOM 9833 ND2 ASN D 645 -295.001-146.256 -48.762 1.00 0.00 N \r\n9888,9890c9888,9890\r\n< ATOM 9836 1HB ASN D 645 -295.506-143.961 -49.413 1.00 0.00 H \r\n< ATOM 9837 2HB ASN D 645 -294.132-143.872 -50.506 1.00 0.00 H \r\n< ATOM 9838 1HD2 ASN D 645 -295.626-146.580 -49.463 1.00 0.00 H \r\n---\r\n> ATOM 9836 1HB ASN D 645 -295.506-143.957 -49.418 1.00 0.00 H \r\n> ATOM 9837 2HB ASN D 645 -294.127-143.875 -50.505 1.00 0.00 H \r\n> ATOM 9838 2HD2 ASN D 645 -295.545-146.089 -47.940 1.00 0.00 H \r\n15301,15396c15301,15396\r\n< HETATM15249 C1 Glc E 992 -295.300-147.436 -49.637 1.00 0.00 C \r\n< HETATM15250 C2 Glc E 992 -294.202-148.470 -49.395 1.00 0.00 C \r\n< HETATM15251 C3 Glc E 992 -294.389-149.680 -50.235 1.00 0.00 C \r\n< HETATM15252 C4 Glc E 992 -295.711-150.281 -49.794 1.00 0.00 C \r\n< HETATM15253 O4 Glc E 992 -295.935-151.436 -50.536 1.00 0.00 O \r\n< HETATM15254 C5 Glc E 992 -296.867-149.254 -50.021 1.00 0.00 C \r\n< HETATM15255 O5 Glc E 992 -296.579-148.044 -49.289 1.00 0.00 O \r\n< HETATM15256 O3 Glc E 992 -293.296-150.604 -50.014 1.00 0.00 O \r\n< HETATM15257 C6 Glc E 992 -298.236-149.801 -49.456 1.00 0.00 C \r\n< HETATM15258 O6 Glc E 992 -298.889-150.831 -50.282 1.00 0.00 O \r\n< HETATM15259 N2 Glc E 992 -293.031-147.928 -49.735 1.00 0.00 N \r\n< HETATM15260 CN2 Glc E 992 -291.952-148.639 -49.512 1.00 0.00 C \r\n< HETATM15261 CAN2 Glc E 992 -290.967-148.912 -50.604 1.00 0.00 C \r\n< HETATM15262 OCN2 Glc E 992 -291.753-149.065 -48.371 1.00 0.00 O \r\n< HETATM15263 H1 Glc E 992 -295.308-147.109 -50.687 1.00 0.00 H \r\n< HETATM15264 H2 Glc E 992 -294.199-148.775 -48.339 1.00 0.00 H \r\n< HETATM15265 H3 Glc E 992 -294.420-149.409 -51.300 1.00 0.00 H \r\n< HETATM15266 H4 Glc E 992 -295.653-150.525 -48.723 1.00 0.00 H \r\n< HETATM15267 H5 Glc E 992 -296.942-149.021 -51.094 1.00 0.00 H \r\n< HETATM15268 HO3 Glc E 992 -293.628-151.526 -50.249 1.00 0.00 H \r\n< HETATM15269 1H6 Glc E 992 -298.930-148.955 -49.347 1.00 0.00 H \r\n< HETATM15270 2H6 Glc E 992 -298.039-150.235 -48.467 1.00 0.00 H \r\n< HETATM15271 HO6 Glc E 992 -299.785-151.111 -49.867 1.00 0.00 H \r\n< HETATM15272 HN2 Glc E 992 -292.982-147.020 -50.126 1.00 0.00 H \r\n< HETATM15273 1HC2 Glc E 992 -290.932-148.054 -51.290 1.00 0.00 H \r\n< HETATM15274 2HC2 Glc E 992 -291.299-149.782 -51.189 1.00 0.00 H \r\n< HETATM15275 3HC2 Glc E 992 -289.987-149.145 -50.165 1.00 0.00 H \r\n< HETATM15276 C1 Glc E 993 -295.392-152.602 -49.765 1.00 0.00 C \r\n< HETATM15277 C2 Glc E 993 -295.330-153.817 -50.691 1.00 0.00 C \r\n< HETATM15278 C3 Glc E 993 -294.842-155.027 -49.982 1.00 0.00 C \r\n< HETATM15279 C4 Glc E 993 -293.428-154.695 -49.539 1.00 0.00 C \r\n< HETATM15280 O4 Glc E 993 -292.906-155.805 -48.882 1.00 0.00 O \r\n< HETATM15281 C5 Glc E 993 -293.442-153.454 -48.590 1.00 0.00 C \r\n< HETATM15282 O5 Glc E 993 -294.045-152.337 -49.277 1.00 0.00 O \r\n< HETATM15283 O3 Glc E 993 -294.855-156.162 -50.882 1.00 0.00 O \r\n< HETATM15284 C6 Glc E 993 -291.977-153.009 -48.211 1.00 0.00 C \r\n< HETATM15285 O6 Glc E 993 -290.918-153.975 -48.552 1.00 0.00 O \r\n< HETATM15286 N2 Glc E 993 -296.565-154.080 -51.122 1.00 0.00 N \r\n< HETATM15287 CN2 Glc E 993 -296.679-154.807 -52.208 1.00 0.00 C \r\n< HETATM15288 CAN2 Glc E 993 -297.711-155.886 -52.308 1.00 0.00 C \r\n< HETATM15289 OCN2 Glc E 993 -295.930-154.569 -53.158 1.00 0.00 O \r\n< HETATM15290 H1 Glc E 993 -296.169-152.756 -49.003 1.00 0.00 H \r\n< HETATM15291 H2 Glc E 993 -294.658-153.610 -51.536 1.00 0.00 H \r\n< HETATM15292 H3 Glc E 993 -295.481-155.249 -49.115 1.00 0.00 H \r\n< HETATM15293 H4 Glc E 993 -292.821-154.462 -50.426 1.00 0.00 H \r\n< HETATM15294 H5 Glc E 993 -294.032-153.690 -47.691 1.00 0.00 H \r\n< HETATM15295 HO3 Glc E 993 -294.762-156.992 -50.321 1.00 0.00 H \r\n< HETATM15296 1H6 Glc E 993 -291.938-152.822 -47.128 1.00 0.00 H \r\n< HETATM15297 2H6 Glc E 993 -291.765-152.073 -48.744 1.00 0.00 H \r\n< HETATM15298 HO6 Glc E 993 -290.000-153.624 -48.255 1.00 0.00 H \r\n< HETATM15299 HN2 Glc E 993 -297.358-153.727 -50.648 1.00 0.00 H \r\n< HETATM15300 1HC2 Glc E 993 -298.605-155.594 -51.740 1.00 0.00 H \r\n< HETATM15301 2HC2 Glc E 993 -297.323-156.808 -51.852 1.00 0.00 H \r\n< HETATM15302 3HC2 Glc E 993 -297.927-156.090 -53.367 1.00 0.00 H \r\n< HETATM15303 C1 Man E 994 -292.272-156.701 -49.905 1.00 0.00 C \r\n< HETATM15304 C2 Man E 994 -291.275-155.883 -50.724 1.00 0.00 C \r\n< HETATM15305 C3 Man E 994 -290.637-156.696 -51.790 1.00 0.00 C \r\n< HETATM15306 O3 Man E 994 -289.746-155.866 -52.575 1.00 0.00 O \r\n< HETATM15307 C4 Man E 994 -289.872-157.790 -51.065 1.00 0.00 C \r\n< HETATM15308 C5 Man E 994 -290.855-158.652 -50.211 1.00 0.00 C \r\n< HETATM15309 O5 Man E 994 -291.548-157.799 -49.275 1.00 0.00 O \r\n< HETATM15310 O2 Man E 994 -290.317-155.463 -49.882 1.00 0.00 O \r\n< HETATM15311 O4 Man E 994 -289.234-158.578 -52.017 1.00 0.00 O \r\n< HETATM15312 C6 Man E 994 -290.075-159.719 -49.347 1.00 0.00 C \r\n< HETATM15313 O6 Man E 994 -290.578-161.100 -49.452 1.00 0.00 O \r\n< HETATM15314 H1 Man E 994 -293.065-157.099 -50.564 1.00 0.00 H \r\n< HETATM15315 H2 Man E 994 -291.805-155.028 -51.170 1.00 0.00 H \r\n< HETATM15316 H3 Man E 994 -291.401-157.128 -52.453 1.00 0.00 H \r\n< HETATM15317 H4 Man E 994 -289.130-157.325 -50.400 1.00 0.00 H \r\n< HETATM15318 H5 Man E 994 -291.588-159.135 -50.874 1.00 0.00 H \r\n< HETATM15319 HO2 Man E 994 -289.623-154.962 -50.391 1.00 0.00 H \r\n< HETATM15320 HO4 Man E 994 -289.931-158.960 -52.625 1.00 0.00 H \r\n< HETATM15321 1H6 Man E 994 -290.120-159.414 -48.292 1.00 0.00 H \r\n< HETATM15322 2H6 Man E 994 -289.027-159.713 -49.678 1.00 0.00 H \r\n< HETATM15323 C1 Man E 995 -288.510-156.669 -52.849 1.00 0.00 C \r\n< HETATM15324 C2 Man E 995 -287.515-155.797 -53.614 1.00 0.00 C \r\n< HETATM15325 C3 Man E 995 -288.042-155.395 -54.942 1.00 0.00 C \r\n< HETATM15326 C4 Man E 995 -288.229-156.689 -55.715 1.00 0.00 C \r\n< HETATM15327 O4 Man E 995 -288.705-156.375 -56.983 1.00 0.00 O \r\n< HETATM15328 C5 Man E 995 -289.238-157.616 -54.965 1.00 0.00 C \r\n< HETATM15329 O5 Man E 995 -288.750-157.875 -53.632 1.00 0.00 O \r\n< HETATM15330 O2 Man E 995 -286.405-156.529 -53.801 1.00 0.00 O \r\n< HETATM15331 O3 Man E 995 -287.091-154.524 -55.604 1.00 0.00 O \r\n< HETATM15332 C6 Man E 995 -289.361-159.020 -55.676 1.00 0.00 C \r\n< HETATM15333 O6 Man E 995 -290.353-159.937 -55.089 1.00 0.00 O \r\n< HETATM15334 H1 Man E 995 -288.080-156.958 -51.879 1.00 0.00 H \r\n< HETATM15335 H2 Man E 995 -287.296-154.903 -53.011 1.00 0.00 H \r\n< HETATM15336 H3 Man E 995 -288.998-154.863 -54.833 1.00 0.00 H \r\n< HETATM15337 H4 Man E 995 -287.259-157.203 -55.792 1.00 0.00 H \r\n< HETATM15338 HO4 Man E 995 -288.014-156.729 -57.690 1.00 0.00 H \r\n< HETATM15339 H5 Man E 995 -290.217-157.115 -54.903 1.00 0.00 H \r\n< HETATM15340 HO2 Man E 995 -286.031-156.797 -52.918 1.00 0.00 H \r\n< HETATM15341 HO3 Man E 995 -287.483-154.273 -56.497 1.00 0.00 H \r\n< HETATM15342 1H6 Man E 995 -288.378-159.511 -55.650 1.00 0.00 H \r\n< HETATM15343 2H6 Man E 995 -289.643-158.839 -56.722 1.00 0.00 H \r\n< HETATM15344 HO6 Man E 995 -291.291-159.519 -55.118 1.00 0.00 H \r\n---\r\n> HETATM15249 C1 Glc E 992 -295.302-147.438 -49.635 1.00 0.00 C \r\n> HETATM15250 C2 Glc E 992 -294.201-148.467 -49.384 1.00 0.00 C \r\n> HETATM15251 C3 Glc E 992 -294.379-149.681 -50.219 1.00 0.00 C \r\n> HETATM15252 C4 Glc E 992 -295.702-150.286 -49.783 1.00 0.00 C \r\n> HETATM15253 O4 Glc E 992 -295.917-151.444 -50.522 1.00 0.00 O \r\n> HETATM15254 C5 Glc E 992 -296.860-149.263 -50.020 1.00 0.00 C \r\n> HETATM15255 O5 Glc E 992 -296.581-148.049 -49.292 1.00 0.00 O \r\n> HETATM15256 O3 Glc E 992 -293.284-150.601 -49.990 1.00 0.00 O \r\n> HETATM15257 C6 Glc E 992 -298.230-149.814 -49.460 1.00 0.00 C \r\n> HETATM15258 O6 Glc E 992 -298.874-150.851 -50.285 1.00 0.00 O \r\n> HETATM15259 N2 Glc E 992 -293.031-147.922 -49.720 1.00 0.00 N \r\n> HETATM15260 CN2 Glc E 992 -291.948-148.615 -49.460 1.00 0.00 C \r\n> HETATM15261 CAN2 Glc E 992 -290.925-148.874 -50.520 1.00 0.00 C \r\n> HETATM15262 OCN2 Glc E 992 -291.779-149.036 -48.313 1.00 0.00 O \r\n> HETATM15263 H1 Glc E 992 -295.306-147.115 -50.687 1.00 0.00 H \r\n> HETATM15264 H2 Glc E 992 -294.202-148.768 -48.326 1.00 0.00 H \r\n> HETATM15265 H3 Glc E 992 -294.406-149.414 -51.286 1.00 0.00 H \r\n> HETATM15266 H4 Glc E 992 -295.648-150.525 -48.710 1.00 0.00 H \r\n> HETATM15267 H5 Glc E 992 -296.931-149.035 -51.094 1.00 0.00 H \r\n> HETATM15268 HO3 Glc E 992 -293.623-151.528 -50.185 1.00 0.00 H \r\n> HETATM15269 1H6 Glc E 992 -298.928-148.970 -49.358 1.00 0.00 H \r\n> HETATM15270 2H6 Glc E 992 -298.037-150.241 -48.467 1.00 0.00 H \r\n> HETATM15271 HO6 Glc E 992 -299.772-151.131 -49.874 1.00 0.00 H \r\n> HETATM15272 HN2 Glc E 992 -292.985-147.025 -50.134 1.00 0.00 H \r\n> HETATM15273 1HC2 Glc E 992 -290.882-148.018 -51.206 1.00 0.00 H \r\n> HETATM15274 2HC2 Glc E 992 -291.223-149.751 -51.113 1.00 0.00 H \r\n> HETATM15275 3HC2 Glc E 992 -289.955-149.091 -50.050 1.00 0.00 H \r\n> HETATM15276 C1 Glc E 993 -295.438-152.612 -49.713 1.00 0.00 C \r\n> HETATM15277 C2 Glc E 993 -295.343-153.835 -50.625 1.00 0.00 C \r\n> HETATM15278 C3 Glc E 993 -294.915-155.047 -49.882 1.00 0.00 C \r\n> HETATM15279 C4 Glc E 993 -293.523-154.734 -49.361 1.00 0.00 C \r\n> HETATM15280 O4 Glc E 993 -293.058-155.847 -48.667 1.00 0.00 O \r\n> HETATM15281 C5 Glc E 993 -293.572-153.486 -48.423 1.00 0.00 C \r\n> HETATM15282 O5 Glc E 993 -294.116-152.364 -49.151 1.00 0.00 O \r\n> HETATM15283 O3 Glc E 993 -294.896-156.189 -50.773 1.00 0.00 O \r\n> HETATM15284 C6 Glc E 993 -292.123-153.061 -47.965 1.00 0.00 C \r\n> HETATM15285 O6 Glc E 993 -291.067-154.058 -48.212 1.00 0.00 O \r\n> HETATM15286 N2 Glc E 993 -296.556-154.083 -51.124 1.00 0.00 N \r\n> HETATM15287 CN2 Glc E 993 -296.619-154.798 -52.221 1.00 0.00 C \r\n> HETATM15288 CAN2 Glc E 993 -297.658-155.862 -52.390 1.00 0.00 C \r\n> HETATM15289 OCN2 Glc E 993 -295.813-154.563 -53.126 1.00 0.00 O \r\n> HETATM15290 H1 Glc E 993 -296.260-152.748 -48.995 1.00 0.00 H \r\n> HETATM15291 H2 Glc E 993 -294.621-153.646 -51.432 1.00 0.00 H \r\n> HETATM15292 H3 Glc E 993 -295.606-155.253 -49.051 1.00 0.00 H \r\n> HETATM15293 H4 Glc E 993 -292.864-154.518 -50.213 1.00 0.00 H \r\n> HETATM15294 H5 Glc E 993 -294.216-153.705 -47.557 1.00 0.00 H \r\n> HETATM15295 HO3 Glc E 993 -294.864-157.017 -50.202 1.00 0.00 H \r\n> HETATM15296 1H6 Glc E 993 -292.148-152.845 -46.887 1.00 0.00 H \r\n> HETATM15297 2H6 Glc E 993 -291.857-152.144 -48.508 1.00 0.00 H \r\n> HETATM15298 HO6 Glc E 993 -290.162-153.717 -47.868 1.00 0.00 H \r\n> HETATM15299 HN2 Glc E 993 -297.370-153.726 -50.689 1.00 0.00 H \r\n> HETATM15300 1HC2 Glc E 993 -298.578-155.561 -51.870 1.00 0.00 H \r\n> HETATM15301 2HC2 Glc E 993 -297.309-156.793 -51.921 1.00 0.00 H \r\n> HETATM15302 3HC2 Glc E 993 -297.816-156.053 -53.461 1.00 0.00 H \r\n> HETATM15303 C1 Man E 994 -292.407-156.774 -49.651 1.00 0.00 C \r\n> HETATM15304 C2 Man E 994 -291.401-155.981 -50.484 1.00 0.00 C \r\n> HETATM15305 C3 Man E 994 -290.746-156.827 -51.513 1.00 0.00 C \r\n> HETATM15306 O3 Man E 994 -289.846-156.020 -52.312 1.00 0.00 O \r\n> HETATM15307 C4 Man E 994 -289.988-157.893 -50.742 1.00 0.00 C \r\n> HETATM15308 C5 Man E 994 -290.981-158.729 -49.872 1.00 0.00 C \r\n> HETATM15309 O5 Man E 994 -291.689-157.848 -48.975 1.00 0.00 O \r\n> HETATM15310 O2 Man E 994 -290.456-155.530 -49.643 1.00 0.00 O \r\n> HETATM15311 O4 Man E 994 -289.334-158.711 -51.658 1.00 0.00 O \r\n> HETATM15312 C6 Man E 994 -290.209-159.765 -48.963 1.00 0.00 C \r\n> HETATM15313 O6 Man E 994 -290.708-161.150 -49.027 1.00 0.00 O \r\n> HETATM15314 H1 Man E 994 -293.189-157.197 -50.308 1.00 0.00 H \r\n> HETATM15315 H2 Man E 994 -291.927-155.143 -50.965 1.00 0.00 H \r\n> HETATM15316 H3 Man E 994 -291.499-157.283 -52.172 1.00 0.00 H \r\n> HETATM15317 H4 Man E 994 -289.257-157.404 -50.082 1.00 0.00 H \r\n> HETATM15318 H5 Man E 994 -291.702-159.237 -50.530 1.00 0.00 H \r\n> HETATM15319 HO2 Man E 994 -289.758-155.042 -50.158 1.00 0.00 H \r\n> HETATM15320 HO4 Man E 994 -290.021-159.113 -52.264 1.00 0.00 H \r\n> HETATM15321 1H6 Man E 994 -290.269-159.424 -47.920 1.00 0.00 H \r\n> HETATM15322 2H6 Man E 994 -289.158-159.768 -49.281 1.00 0.00 H \r\n> HETATM15323 C1 Man E 995 -288.602-156.827 -52.539 1.00 0.00 C \r\n> HETATM15324 C2 Man E 995 -287.598-155.975 -53.314 1.00 0.00 C \r\n> HETATM15325 C3 Man E 995 -288.102-155.618 -54.664 1.00 0.00 C \r\n> HETATM15326 C4 Man E 995 -288.271-156.938 -55.397 1.00 0.00 C \r\n> HETATM15327 O4 Man E 995 -288.726-156.666 -56.683 1.00 0.00 O \r\n> HETATM15328 C5 Man E 995 -289.290-157.844 -54.635 1.00 0.00 C \r\n> HETATM15329 O5 Man E 995 -288.824-158.058 -53.286 1.00 0.00 O \r\n> HETATM15330 O2 Man E 995 -286.482-156.707 -53.458 1.00 0.00 O \r\n> HETATM15331 O3 Man E 995 -287.143-154.765 -55.336 1.00 0.00 O \r\n> HETATM15332 C6 Man E 995 -289.394-159.271 -55.303 1.00 0.00 C \r\n> HETATM15333 O6 Man E 995 -290.394-160.173 -54.705 1.00 0.00 O \r\n> HETATM15334 H1 Man E 995 -288.188-157.082 -51.553 1.00 0.00 H \r\n> HETATM15335 H2 Man E 995 -287.392-155.060 -52.737 1.00 0.00 H \r\n> HETATM15336 H3 Man E 995 -289.063-155.088 -54.588 1.00 0.00 H \r\n> HETATM15337 H4 Man E 995 -287.298-157.449 -55.440 1.00 0.00 H \r\n> HETATM15338 HO4 Man E 995 -288.021-157.040 -57.366 1.00 0.00 H \r\n> HETATM15339 H5 Man E 995 -290.271-157.346 -54.607 1.00 0.00 H \r\n> HETATM15340 HO2 Man E 995 -286.122-156.945 -52.561 1.00 0.00 H \r\n> HETATM15341 HO3 Man E 995 -287.521-154.545 -56.243 1.00 0.00 H \r\n> HETATM15342 1H6 Man E 995 -288.410-159.757 -55.242 1.00 0.00 H \r\n> HETATM15343 2H6 Man E 995 -289.658-159.126 -56.359 1.00 0.00 H \r\n> HETATM15344 HO6 Man E 995 -291.332-159.759 -54.764 1.00 0.00 H \r\n15398,15439c15398,15439\r\n< HETATM15346 C1 Man F 996 -290.089-161.925 -48.299 1.00 0.00 C \r\n< HETATM15347 C2 Man F 996 -290.475-163.383 -48.539 1.00 0.00 C \r\n< HETATM15348 C3 Man F 996 -291.948-163.566 -48.574 1.00 0.00 C \r\n< HETATM15349 O3 Man F 996 -292.264-164.951 -48.861 1.00 0.00 O \r\n< HETATM15350 C4 Man F 996 -292.440-163.166 -47.194 1.00 0.00 C \r\n< HETATM15351 C5 Man F 996 -292.064-161.678 -46.905 1.00 0.00 C \r\n< HETATM15352 O5 Man F 996 -290.633-161.519 -47.009 1.00 0.00 O \r\n< HETATM15353 O2 Man F 996 -289.984-164.100 -47.515 1.00 0.00 O \r\n< HETATM15354 O4 Man F 996 -293.821-163.335 -47.158 1.00 0.00 O \r\n< HETATM15355 C6 Man F 996 -292.452-161.268 -45.430 1.00 0.00 C \r\n< HETATM15356 O6 Man F 996 -291.458-160.441 -44.725 1.00 0.00 O \r\n< HETATM15357 H1 Man F 996 -288.996-161.831 -48.229 1.00 0.00 H \r\n< HETATM15358 H2 Man F 996 -290.034-163.712 -49.491 1.00 0.00 H \r\n< HETATM15359 H3 Man F 996 -292.397-162.928 -49.349 1.00 0.00 H \r\n< HETATM15360 H4 Man F 996 -291.962-163.810 -46.444 1.00 0.00 H \r\n< HETATM15361 H5 Man F 996 -292.558-161.026 -47.642 1.00 0.00 H \r\n< HETATM15362 HO2 Man F 996 -288.994-164.003 -47.484 1.00 0.00 H \r\n< HETATM15363 HO4 Man F 996 -294.225-162.762 -47.872 1.00 0.00 H \r\n< HETATM15364 1H6 Man F 996 -292.616-162.185 -44.846 1.00 0.00 H \r\n< HETATM15365 2H6 Man F 996 -293.391-160.700 -45.478 1.00 0.00 H \r\n< HETATM15366 C1 Man F 997 -293.744-165.119 -48.682 1.00 0.00 C \r\n< HETATM15367 C2 Man F 997 -294.196-166.357 -49.456 1.00 0.00 C \r\n< HETATM15368 C3 Man F 997 -293.978-166.205 -50.916 1.00 0.00 C \r\n< HETATM15369 C4 Man F 997 -294.851-165.037 -51.338 1.00 0.00 C \r\n< HETATM15370 O4 Man F 997 -294.704-164.856 -52.709 1.00 0.00 O \r\n< HETATM15371 C5 Man F 997 -294.425-163.747 -50.567 1.00 0.00 C \r\n< HETATM15372 O5 Man F 997 -294.529-163.983 -49.147 1.00 0.00 O \r\n< HETATM15373 O2 Man F 997 -295.512-166.506 -49.236 1.00 0.00 O \r\n< HETATM15374 O3 Man F 997 -294.366-167.422 -51.599 1.00 0.00 O \r\n< HETATM15375 C6 Man F 997 -295.394-162.543 -50.891 1.00 0.00 C \r\n< HETATM15376 O6 Man F 997 -295.451-162.146 -52.309 1.00 0.00 O \r\n< HETATM15377 H1 Man F 997 -293.934-165.264 -47.608 1.00 0.00 H \r\n< HETATM15378 H2 Man F 997 -293.638-167.229 -49.082 1.00 0.00 H \r\n< HETATM15379 H3 Man F 997 -292.919-165.998 -51.127 1.00 0.00 H \r\n< HETATM15380 H4 Man F 997 -295.898-165.269 -51.097 1.00 0.00 H \r\n< HETATM15381 HO4 Man F 997 -294.029-165.578 -53.064 1.00 0.00 H \r\n< HETATM15382 H5 Man F 997 -293.383-163.498 -50.820 1.00 0.00 H \r\n< HETATM15383 HO2 Man F 997 -295.676-166.623 -48.262 1.00 0.00 H \r\n< HETATM15384 HO3 Man F 997 -293.795-168.167 -51.236 1.00 0.00 H \r\n< HETATM15385 1H6 Man F 997 -295.076-161.671 -50.301 1.00 0.00 H \r\n< HETATM15386 2H6 Man F 997 -296.405-162.837 -50.581 1.00 0.00 H \r\n< HETATM15387 HO6 Man F 997 -295.772-162.929 -52.889 1.00 0.00 H \r\n---\r\n> HETATM15346 C1 Man F 996 -290.231-161.935 -47.842 1.00 0.00 C \r\n> HETATM15347 C2 Man F 996 -290.611-163.401 -48.037 1.00 0.00 C \r\n> HETATM15348 C3 Man F 996 -292.083-163.589 -48.082 1.00 0.00 C \r\n> HETATM15349 O3 Man F 996 -292.394-164.983 -48.325 1.00 0.00 O \r\n> HETATM15350 C4 Man F 996 -292.591-163.144 -46.722 1.00 0.00 C \r\n> HETATM15351 C5 Man F 996 -292.221-161.646 -46.478 1.00 0.00 C \r\n> HETATM15352 O5 Man F 996 -290.789-161.487 -46.572 1.00 0.00 O \r\n> HETATM15353 O2 Man F 996 -290.129-164.083 -46.985 1.00 0.00 O \r\n> HETATM15354 O4 Man F 996 -293.972-163.314 -46.694 1.00 0.00 O \r\n> HETATM15355 C6 Man F 996 -292.625-161.187 -45.022 1.00 0.00 C \r\n> HETATM15356 O6 Man F 996 -291.640-160.335 -44.334 1.00 0.00 O \r\n> HETATM15357 H1 Man F 996 -289.138-161.836 -47.764 1.00 0.00 H \r\n> HETATM15358 H2 Man F 996 -290.159-163.760 -48.973 1.00 0.00 H \r\n> HETATM15359 H3 Man F 996 -292.525-162.978 -48.882 1.00 0.00 H \r\n> HETATM15360 H4 Man F 996 -292.119-163.761 -45.945 1.00 0.00 H \r\n> HETATM15361 H5 Man F 996 -292.708-161.020 -47.242 1.00 0.00 H \r\n> HETATM15362 HO2 Man F 996 -289.140-163.982 -46.946 1.00 0.00 H \r\n> HETATM15363 HO4 Man F 996 -294.369-162.769 -47.433 1.00 0.00 H \r\n> HETATM15364 1H6 Man F 996 -292.794-162.085 -44.409 1.00 0.00 H \r\n> HETATM15365 2H6 Man F 996 -293.565-160.624 -45.099 1.00 0.00 H \r\n> HETATM15366 C1 Man F 997 -293.875-165.148 -48.158 1.00 0.00 C \r\n> HETATM15367 C2 Man F 997 -294.316-166.412 -48.896 1.00 0.00 C \r\n> HETATM15368 C3 Man F 997 -294.081-166.307 -50.358 1.00 0.00 C \r\n> HETATM15369 C4 Man F 997 -294.952-165.155 -50.829 1.00 0.00 C \r\n> HETATM15370 O4 Man F 997 -294.788-165.020 -52.203 1.00 0.00 O \r\n> HETATM15371 C5 Man F 997 -294.536-163.840 -50.095 1.00 0.00 C \r\n> HETATM15372 O5 Man F 997 -294.656-164.029 -48.670 1.00 0.00 O \r\n> HETATM15373 O2 Man F 997 -295.634-166.556 -48.687 1.00 0.00 O \r\n> HETATM15374 O3 Man F 997 -294.460-167.547 -51.005 1.00 0.00 O \r\n> HETATM15375 C6 Man F 997 -295.503-162.649 -50.470 1.00 0.00 C \r\n> HETATM15376 O6 Man F 997 -295.543-162.298 -51.901 1.00 0.00 O \r\n> HETATM15377 H1 Man F 997 -294.077-165.258 -47.082 1.00 0.00 H \r\n> HETATM15378 H2 Man F 997 -293.761-167.269 -48.487 1.00 0.00 H \r\n> HETATM15379 H3 Man F 997 -293.020-166.105 -50.563 1.00 0.00 H \r\n> HETATM15380 H4 Man F 997 -296.001-165.382 -50.592 1.00 0.00 H \r\n> HETATM15381 HO4 Man F 997 -294.108-165.752 -52.526 1.00 0.00 H \r\n> HETATM15382 H5 Man F 997 -293.492-163.598 -50.344 1.00 0.00 H \r\n> HETATM15383 HO2 Man F 997 -295.809-166.641 -47.711 1.00 0.00 H \r\n> HETATM15384 HO3 Man F 997 -293.891-168.279 -50.611 1.00 0.00 H \r\n> HETATM15385 1H6 Man F 997 -295.195-161.758 -49.904 1.00 0.00 H \r\n> HETATM15386 2H6 Man F 997 -296.518-162.935 -50.163 1.00 0.00 H \r\n> HETATM15387 HO6 Man F 997 -295.856-163.100 -52.459 1.00 0.00 H \r\n15441,15462c15441,15462\r\n< HETATM15389 C1 Man G 998 -292.115-159.637 -43.643 1.00 0.00 C \r\n< HETATM15390 C2 Man G 998 -292.221-158.184 -44.104 1.00 0.00 C \r\n< HETATM15391 C3 Man G 998 -290.884-157.571 -44.310 1.00 0.00 C \r\n< HETATM15392 C4 Man G 998 -290.214-157.589 -42.948 1.00 0.00 C \r\n< HETATM15393 O4 Man G 998 -288.957-157.006 -43.073 1.00 0.00 O \r\n< HETATM15394 C5 Man G 998 -290.087-159.059 -42.434 1.00 0.00 C \r\n< HETATM15395 O5 Man G 998 -291.398-159.658 -42.373 1.00 0.00 O \r\n< HETATM15396 O2 Man G 998 -292.854-157.504 -43.135 1.00 0.00 O \r\n< HETATM15397 O3 Man G 998 -291.037-156.217 -44.800 1.00 0.00 O \r\n< HETATM15398 C6 Man G 998 -289.507-159.103 -40.967 1.00 0.00 C \r\n< HETATM15399 O6 Man G 998 -288.163-158.520 -40.805 1.00 0.00 O \r\n< HETATM15400 H1 Man G 998 -293.118-160.046 -43.452 1.00 0.00 H \r\n< HETATM15401 H2 Man G 998 -292.796-158.154 -45.041 1.00 0.00 H \r\n< HETATM15402 H3 Man G 998 -290.303-158.154 -45.039 1.00 0.00 H \r\n< HETATM15403 H4 Man G 998 -290.829-157.014 -42.241 1.00 0.00 H \r\n< HETATM15404 HO4 Man G 998 -288.236-157.718 -42.799 1.00 0.00 H \r\n< HETATM15405 H5 Man G 998 -289.455-159.634 -43.129 1.00 0.00 H \r\n< HETATM15406 HO2 Man G 998 -293.759-157.891 -42.992 1.00 0.00 H \r\n< HETATM15407 HO3 Man G 998 -290.113-155.841 -44.939 1.00 0.00 H \r\n< HETATM15408 1H6 Man G 998 -289.471-160.151 -40.638 1.00 0.00 H \r\n< HETATM15409 2H6 Man G 998 -290.198-158.547 -40.319 1.00 0.00 H \r\n< HETATM15410 HO6 Man G 998 -287.483-159.017 -41.392 1.00 0.00 H \r\n---\r\n> HETATM15389 C1 Man G 998 -292.309-159.499 -43.285 1.00 0.00 C \r\n> HETATM15390 C2 Man G 998 -292.409-158.061 -43.792 1.00 0.00 C \r\n> HETATM15391 C3 Man G 998 -291.071-157.455 -44.001 1.00 0.00 C \r\n> HETATM15392 C4 Man G 998 -290.416-157.430 -42.632 1.00 0.00 C \r\n> HETATM15393 O4 Man G 998 -289.158-156.851 -42.760 1.00 0.00 O \r\n> HETATM15394 C5 Man G 998 -290.296-158.884 -42.071 1.00 0.00 C \r\n> HETATM15395 O5 Man G 998 -291.608-159.480 -42.007 1.00 0.00 O \r\n> HETATM15396 O2 Man G 998 -293.054-157.351 -42.852 1.00 0.00 O \r\n> HETATM15397 O3 Man G 998 -291.217-156.116 -44.535 1.00 0.00 O \r\n> HETATM15398 C6 Man G 998 -289.734-158.882 -40.596 1.00 0.00 C \r\n> HETATM15399 O6 Man G 998 -288.391-158.295 -40.437 1.00 0.00 O \r\n> HETATM15400 H1 Man G 998 -293.315-159.902 -43.094 1.00 0.00 H \r\n> HETATM15401 H2 Man G 998 -292.974-158.060 -44.737 1.00 0.00 H \r\n> HETATM15402 H3 Man G 998 -290.481-158.060 -44.705 1.00 0.00 H \r\n> HETATM15403 H4 Man G 998 -291.039-156.833 -41.950 1.00 0.00 H \r\n> HETATM15404 HO4 Man G 998 -288.441-157.555 -42.456 1.00 0.00 H \r\n> HETATM15405 H5 Man G 998 -289.656-159.480 -42.740 1.00 0.00 H \r\n> HETATM15406 HO2 Man G 998 -293.961-157.734 -42.708 1.00 0.00 H \r\n> HETATM15407 HO3 Man G 998 -290.291-155.745 -44.675 1.00 0.00 H \r\n> HETATM15408 1H6 Man G 998 -289.702-159.920 -40.234 1.00 0.00 H \r\n> HETATM15409 2H6 Man G 998 -290.432-158.306 -39.975 1.00 0.00 H \r\n> HETATM15410 HO6 Man G 998 -287.704-158.810 -41.000 1.00 0.00 H \r\n15473c15473\r\n< HETATM15421 O6 Glc H 999 -282.028-136.127 -40.059 1.00 0.00 O \r\n---\r\n> HETATM15421 O6 Glc H 999 -281.992-136.114 -40.071 1.00 0.00 O \r\n15475,15477c15475,15477\r\n< HETATM15423 CN2 Glc H 999 -283.123-135.445 -46.555 1.00 0.00 C \r\n< HETATM15424 CAN2 Glc H 999 -283.349-135.405 -48.033 1.00 0.00 C \r\n< HETATM15425 OCN2 Glc H 999 -283.131-134.403 -45.894 1.00 0.00 O \r\n---\r\n> HETATM15423 CN2 Glc H 999 -283.139-135.445 -46.550 1.00 0.00 C \r\n> HETATM15424 CAN2 Glc H 999 -283.318-135.396 -48.034 1.00 0.00 C \r\n> HETATM15425 OCN2 Glc H 999 -283.202-134.411 -45.879 1.00 0.00 O \r\n15483,15559c15483,15559\r\n< HETATM15431 HO3 Glc H 999 -279.628-137.913 -45.304 1.00 0.00 H \r\n< HETATM15432 1H6 Glc H 999 -280.603-137.591 -40.528 1.00 0.00 H \r\n< HETATM15433 2H6 Glc H 999 -282.192-138.212 -39.986 1.00 0.00 H \r\n< HETATM15434 HO6 Glc H 999 -281.662-136.027 -39.105 1.00 0.00 H \r\n< HETATM15435 HN2 Glc H 999 -283.116-137.452 -46.367 1.00 0.00 H \r\n< HETATM15436 1HC2 Glc H 999 -283.895-136.307 -48.345 1.00 0.00 H \r\n< HETATM15437 2HC2 Glc H 999 -282.380-135.418 -48.553 1.00 0.00 H \r\n< HETATM15438 3HC2 Glc H 999 -283.872-134.476 -48.300 1.00 0.00 H \r\n< HETATM15439 C1 Glc H1000 -278.781-137.589 -42.206 1.00 0.00 C \r\n< HETATM15440 C2 Glc H1000 -278.936-136.089 -42.445 1.00 0.00 C \r\n< HETATM15441 C3 Glc H1000 -277.828-135.314 -41.833 1.00 0.00 C \r\n< HETATM15442 C4 Glc H1000 -277.929-135.568 -40.339 1.00 0.00 C \r\n< HETATM15443 O4 Glc H1000 -276.921-134.849 -39.705 1.00 0.00 O \r\n< HETATM15444 C5 Glc H1000 -277.778-137.096 -40.048 1.00 0.00 C \r\n< HETATM15445 O5 Glc H1000 -278.797-137.822 -40.767 1.00 0.00 O \r\n< HETATM15446 O3 Glc H1000 -277.987-133.905 -42.135 1.00 0.00 O \r\n< HETATM15447 C6 Glc H1000 -278.004-137.409 -38.516 1.00 0.00 C \r\n< HETATM15448 O6 Glc H1000 -278.833-136.431 -37.791 1.00 0.00 O \r\n< HETATM15449 N2 Glc H1000 -278.898-135.866 -43.760 1.00 0.00 N \r\n< HETATM15450 CN2 Glc H1000 -279.961-135.328 -44.310 1.00 0.00 C \r\n< HETATM15451 CAN2 Glc H1000 -280.843-134.400 -43.534 1.00 0.00 C \r\n< HETATM15452 OCN2 Glc H1000 -280.210-135.586 -45.490 1.00 0.00 O \r\n< HETATM15453 H1 Glc H1000 -277.905-137.964 -42.753 1.00 0.00 H \r\n< HETATM15454 H2 Glc H1000 -279.887-135.736 -42.018 1.00 0.00 H \r\n< HETATM15455 H3 Glc H1000 -276.858-135.657 -42.223 1.00 0.00 H \r\n< HETATM15456 H4 Glc H1000 -278.914-135.231 -39.987 1.00 0.00 H \r\n< HETATM15457 H5 Glc H1000 -276.786-137.434 -40.381 1.00 0.00 H \r\n< HETATM15458 HO3 Glc H1000 -278.024-133.815 -43.138 1.00 0.00 H \r\n< HETATM15459 1H6 Glc H1000 -277.022-137.462 -38.023 1.00 0.00 H \r\n< HETATM15460 2H6 Glc H1000 -278.495-138.388 -38.446 1.00 0.00 H \r\n< HETATM15461 HO6 Glc H1000 -278.393-135.503 -37.807 1.00 0.00 H \r\n< HETATM15462 HN2 Glc H1000 -278.104-136.112 -44.298 1.00 0.00 H \r\n< HETATM15463 1HC2 Glc H1000 -280.234-133.824 -42.823 1.00 0.00 H \r\n< HETATM15464 2HC2 Glc H1000 -281.564-134.984 -42.947 1.00 0.00 H \r\n< HETATM15465 3HC2 Glc H1000 -281.402-133.759 -44.230 1.00 0.00 H \r\n< HETATM15466 C1 Man H1001 -277.257-133.390 -39.799 1.00 0.00 C \r\n< HETATM15467 C2 Man H1001 -276.119-132.670 -40.520 1.00 0.00 C \r\n< HETATM15468 C3 Man H1001 -276.361-131.208 -40.610 1.00 0.00 C \r\n< HETATM15469 O3 Man H1001 -275.232-130.561 -41.248 1.00 0.00 O \r\n< HETATM15470 C4 Man H1001 -277.622-131.054 -41.442 1.00 0.00 C \r\n< HETATM15471 C5 Man H1001 -278.814-131.781 -40.740 1.00 0.00 C \r\n< HETATM15472 O5 Man H1001 -278.483-133.173 -40.556 1.00 0.00 O \r\n< HETATM15473 O2 Man H1001 -276.058-133.167 -41.766 1.00 0.00 O \r\n< HETATM15474 O4 Man H1001 -277.891-129.696 -41.578 1.00 0.00 O \r\n< HETATM15475 C6 Man H1001 -280.111-131.746 -41.640 1.00 0.00 C \r\n< HETATM15476 O6 Man H1001 -281.202-130.892 -41.137 1.00 0.00 O \r\n< HETATM15477 H1 Man H1001 -277.367-132.988 -38.775 1.00 0.00 H \r\n< HETATM15478 H2 Man H1001 -275.181-132.862 -39.978 1.00 0.00 H \r\n< HETATM15479 H3 Man H1001 -276.499-130.778 -39.607 1.00 0.00 H \r\n< HETATM15480 H4 Man H1001 -277.456-131.508 -42.429 1.00 0.00 H \r\n< HETATM15481 H5 Man H1001 -278.998-131.317 -39.759 1.00 0.00 H \r\n< HETATM15482 HO2 Man H1001 -275.989-134.158 -41.726 1.00 0.00 H \r\n< HETATM15483 HO4 Man H1001 -277.021-129.213 -41.671 1.00 0.00 H \r\n< HETATM15484 1H6 Man H1001 -280.493-132.771 -41.741 1.00 0.00 H \r\n< HETATM15485 2H6 Man H1001 -279.818-131.372 -42.632 1.00 0.00 H \r\n< HETATM15486 C1 Man H1002 -274.687-131.516 -42.268 1.00 0.00 C \r\n< HETATM15487 C2 Man H1002 -274.339-130.736 -43.536 1.00 0.00 C \r\n< HETATM15488 C3 Man H1002 -275.541-130.124 -44.155 1.00 0.00 C \r\n< HETATM15489 C4 Man H1002 -276.436-131.287 -44.544 1.00 0.00 C \r\n< HETATM15490 O4 Man H1002 -277.578-130.774 -45.152 1.00 0.00 O \r\n< HETATM15491 C5 Man H1002 -276.815-132.117 -43.276 1.00 0.00 C \r\n< HETATM15492 O5 Man H1002 -275.611-132.583 -42.633 1.00 0.00 O \r\n< HETATM15493 O2 Man H1002 -273.811-131.609 -44.409 1.00 0.00 O \r\n< HETATM15494 O3 Man H1002 -275.154-129.350 -45.317 1.00 0.00 O \r\n< HETATM15495 C6 Man H1002 -277.642-133.405 -43.663 1.00 0.00 C \r\n< HETATM15496 O6 Man H1002 -276.937-134.684 -43.471 1.00 0.00 O \r\n< HETATM15497 H1 Man H1002 -273.776-131.966 -41.848 1.00 0.00 H \r\n< HETATM15498 H2 Man H1002 -273.610-129.954 -43.278 1.00 0.00 H \r\n< HETATM15499 H3 Man H1002 -276.050-129.464 -43.437 1.00 0.00 H \r\n< HETATM15500 H4 Man H1002 -275.892-131.935 -45.248 1.00 0.00 H \r\n< HETATM15501 HO4 Man H1002 -278.407-131.035 -44.563 1.00 0.00 H \r\n< HETATM15502 H5 Man H1002 -277.377-131.478 -42.578 1.00 0.00 H \r\n< HETATM15503 HO2 Man H1002 -274.439-132.369 -44.543 1.00 0.00 H \r\n< HETATM15504 HO3 Man H1002 -275.994-128.956 -45.710 1.00 0.00 H \r\n< HETATM15505 1H6 Man H1002 -277.932-133.327 -44.721 1.00 0.00 H \r\n< HETATM15506 2H6 Man H1002 -278.546-133.419 -43.042 1.00 0.00 H \r\n< HETATM15507 HO6 Man H1002 -276.083-134.546 -42.919 1.00 0.00 H \r\n---\r\n> HETATM15431 HO3 Glc H 999 -279.626-137.911 -45.302 1.00 0.00 H \r\n> HETATM15432 1H6 Glc H 999 -280.608-137.622 -40.522 1.00 0.00 H \r\n> HETATM15433 2H6 Glc H 999 -282.216-138.192 -39.982 1.00 0.00 H \r\n> HETATM15434 HO6 Glc H 999 -281.627-136.015 -39.117 1.00 0.00 H \r\n> HETATM15435 HN2 Glc H 999 -283.104-137.452 -46.371 1.00 0.00 H \r\n> HETATM15436 1HC2 Glc H 999 -283.825-136.311 -48.372 1.00 0.00 H \r\n> HETATM15437 2HC2 Glc H 999 -282.334-135.372 -48.522 1.00 0.00 H \r\n> HETATM15438 3HC2 Glc H 999 -283.862-134.482 -48.308 1.00 0.00 H \r\n> HETATM15439 C1 Glc H1000 -278.787-137.593 -42.192 1.00 0.00 C \r\n> HETATM15440 C2 Glc H1000 -278.913-136.095 -42.464 1.00 0.00 C \r\n> HETATM15441 C3 Glc H1000 -277.808-135.325 -41.840 1.00 0.00 C \r\n> HETATM15442 C4 Glc H1000 -277.949-135.549 -40.344 1.00 0.00 C \r\n> HETATM15443 O4 Glc H1000 -276.946-134.833 -39.700 1.00 0.00 O \r\n> HETATM15444 C5 Glc H1000 -277.829-137.073 -40.020 1.00 0.00 C \r\n> HETATM15445 O5 Glc H1000 -278.842-137.797 -40.750 1.00 0.00 O \r\n> HETATM15446 O3 Glc H1000 -277.938-133.921 -42.173 1.00 0.00 O \r\n> HETATM15447 C6 Glc H1000 -278.097-137.353 -38.489 1.00 0.00 C \r\n> HETATM15448 O6 Glc H1000 -279.200-136.580 -37.893 1.00 0.00 O \r\n> HETATM15449 N2 Glc H1000 -278.839-135.899 -43.782 1.00 0.00 N \r\n> HETATM15450 CN2 Glc H1000 -279.883-135.362 -44.368 1.00 0.00 C \r\n> HETATM15451 CAN2 Glc H1000 -280.791-134.432 -43.626 1.00 0.00 C \r\n> HETATM15452 OCN2 Glc H1000 -280.092-135.624 -45.555 1.00 0.00 O \r\n> HETATM15453 H1 Glc H1000 -277.903-137.991 -42.711 1.00 0.00 H \r\n> HETATM15454 H2 Glc H1000 -279.868-135.720 -42.067 1.00 0.00 H \r\n> HETATM15455 H3 Glc H1000 -276.834-135.690 -42.199 1.00 0.00 H \r\n> HETATM15456 H4 Glc H1000 -278.937-135.190 -40.023 1.00 0.00 H \r\n> HETATM15457 H5 Glc H1000 -276.834-137.432 -40.323 1.00 0.00 H \r\n> HETATM15458 HO3 Glc H1000 -277.730-133.823 -43.153 1.00 0.00 H \r\n> HETATM15459 1H6 Glc H1000 -277.177-137.129 -37.928 1.00 0.00 H \r\n> HETATM15460 2H6 Glc H1000 -278.333-138.419 -38.382 1.00 0.00 H \r\n> HETATM15461 HO6 Glc H1000 -279.007-135.573 -37.950 1.00 0.00 H \r\n> HETATM15462 HN2 Glc H1000 -278.034-136.162 -44.294 1.00 0.00 H \r\n> HETATM15463 1HC2 Glc H1000 -280.206-133.854 -42.896 1.00 0.00 H \r\n> HETATM15464 2HC2 Glc H1000 -281.531-135.014 -43.062 1.00 0.00 H \r\n> HETATM15465 3HC2 Glc H1000 -281.326-133.794 -44.342 1.00 0.00 H \r\n> HETATM15466 C1 Man H1001 -277.283-133.374 -39.785 1.00 0.00 C \r\n> HETATM15467 C2 Man H1001 -276.136-132.644 -40.481 1.00 0.00 C \r\n> HETATM15468 C3 Man H1001 -276.379-131.182 -40.561 1.00 0.00 C \r\n> HETATM15469 O3 Man H1001 -275.242-130.527 -41.175 1.00 0.00 O \r\n> HETATM15470 C4 Man H1001 -277.628-131.023 -41.412 1.00 0.00 C \r\n> HETATM15471 C5 Man H1001 -278.829-131.759 -40.736 1.00 0.00 C \r\n> HETATM15472 O5 Man H1001 -278.498-133.152 -40.560 1.00 0.00 O \r\n> HETATM15473 O2 Man H1001 -276.054-133.129 -41.730 1.00 0.00 O \r\n> HETATM15474 O4 Man H1001 -277.897-129.664 -41.539 1.00 0.00 O \r\n> HETATM15475 C6 Man H1001 -280.111-131.718 -41.656 1.00 0.00 C \r\n> HETATM15476 O6 Man H1001 -281.212-130.872 -41.162 1.00 0.00 O \r\n> HETATM15477 H1 Man H1001 -277.411-132.982 -38.759 1.00 0.00 H \r\n> HETATM15478 H2 Man H1001 -275.206-132.840 -39.926 1.00 0.00 H \r\n> HETATM15479 H3 Man H1001 -276.535-130.763 -39.556 1.00 0.00 H \r\n> HETATM15480 H4 Man H1001 -277.444-131.468 -42.400 1.00 0.00 H \r\n> HETATM15481 H5 Man H1001 -279.029-131.304 -39.753 1.00 0.00 H \r\n> HETATM15482 HO2 Man H1001 -275.993-134.122 -41.699 1.00 0.00 H \r\n> HETATM15483 HO4 Man H1001 -277.113-129.230 -41.982 1.00 0.00 H \r\n> HETATM15484 1H6 Man H1001 -280.490-132.743 -41.772 1.00 0.00 H \r\n> HETATM15485 2H6 Man H1001 -279.804-131.335 -42.639 1.00 0.00 H \r\n> HETATM15486 C1 Man H1002 -274.678-131.472 -42.195 1.00 0.00 C \r\n> HETATM15487 C2 Man H1002 -274.312-130.679 -43.450 1.00 0.00 C \r\n> HETATM15488 C3 Man H1002 -275.506-130.063 -44.082 1.00 0.00 C \r\n> HETATM15489 C4 Man H1002 -276.391-131.225 -44.497 1.00 0.00 C \r\n> HETATM15490 O4 Man H1002 -277.524-130.708 -45.117 1.00 0.00 O \r\n> HETATM15491 C5 Man H1002 -276.789-132.067 -43.242 1.00 0.00 C \r\n> HETATM15492 O5 Man H1002 -275.594-132.537 -42.585 1.00 0.00 O \r\n> HETATM15493 O2 Man H1002 -273.768-131.542 -44.322 1.00 0.00 O \r\n> HETATM15494 O3 Man H1002 -275.102-129.278 -45.231 1.00 0.00 O \r\n> HETATM15495 C6 Man H1002 -277.606-133.353 -43.655 1.00 0.00 C \r\n> HETATM15496 O6 Man H1002 -276.865-134.623 -43.568 1.00 0.00 O \r\n> HETATM15497 H1 Man H1002 -273.773-131.923 -41.765 1.00 0.00 H \r\n> HETATM15498 H2 Man H1002 -273.589-129.897 -43.173 1.00 0.00 H \r\n> HETATM15499 H3 Man H1002 -276.027-129.412 -43.366 1.00 0.00 H \r\n> HETATM15500 H4 Man H1002 -275.835-131.864 -45.197 1.00 0.00 H \r\n> HETATM15501 HO4 Man H1002 -278.362-130.978 -44.545 1.00 0.00 H \r\n> HETATM15502 H5 Man H1002 -277.363-131.436 -42.547 1.00 0.00 H \r\n> HETATM15503 HO2 Man H1002 -274.385-132.310 -44.462 1.00 0.00 H \r\n> HETATM15504 HO3 Man H1002 -275.936-128.879 -45.631 1.00 0.00 H \r\n> HETATM15505 1H6 Man H1002 -277.954-133.226 -44.690 1.00 0.00 H \r\n> HETATM15506 2H6 Man H1002 -278.476-133.422 -42.989 1.00 0.00 H \r\n> HETATM15507 HO6 Man H1002 -276.133-134.565 -42.850 1.00 0.00 H \r\n15561,15602c15561,15602\r\n< HETATM15509 C1 Man I1003 -282.063-131.654 -40.173 1.00 0.00 C \r\n< HETATM15510 C2 Man I1003 -283.492-131.124 -40.266 1.00 0.00 C \r\n< HETATM15511 C3 Man I1003 -283.581-129.700 -39.852 1.00 0.00 C \r\n< HETATM15512 O3 Man I1003 -284.941-129.226 -40.011 1.00 0.00 O \r\n< HETATM15513 C4 Man I1003 -283.158-129.673 -38.394 1.00 0.00 C \r\n< HETATM15514 C5 Man I1003 -281.698-130.213 -38.252 1.00 0.00 C \r\n< HETATM15515 O5 Man I1003 -281.630-131.551 -38.785 1.00 0.00 O \r\n< HETATM15516 O2 Man I1003 -284.245-131.856 -39.429 1.00 0.00 O \r\n< HETATM15517 O4 Man I1003 -283.239-128.361 -37.941 1.00 0.00 O \r\n< HETATM15518 C6 Man I1003 -281.273-130.314 -36.735 1.00 0.00 C \r\n< HETATM15519 O6 Man I1003 -280.051-129.574 -36.374 1.00 0.00 O \r\n< HETATM15520 H1 Man I1003 -282.038-132.721 -40.438 1.00 0.00 H \r\n< HETATM15521 H2 Man I1003 -283.843-131.235 -41.302 1.00 0.00 H \r\n< HETATM15522 H3 Man I1003 -282.911-129.079 -40.464 1.00 0.00 H \r\n< HETATM15523 H4 Man I1003 -283.836-130.316 -37.814 1.00 0.00 H \r\n< HETATM15524 H5 Man I1003 -281.013-129.560 -38.814 1.00 0.00 H \r\n< HETATM15525 HO2 Man I1003 -284.216-132.811 -39.704 1.00 0.00 H \r\n< HETATM15526 HO4 Man I1003 -282.633-127.798 -38.503 1.00 0.00 H \r\n< HETATM15527 1H6 Man I1003 -281.120-131.374 -36.486 1.00 0.00 H \r\n< HETATM15528 2H6 Man I1003 -282.099-129.919 -36.130 1.00 0.00 H \r\n< HETATM15529 C1 Man I1004 -284.886-127.731 -40.111 1.00 0.00 C \r\n< HETATM15530 C2 Man I1004 -286.309-127.196 -40.265 1.00 0.00 C \r\n< HETATM15531 C3 Man I1004 -286.942-127.665 -41.524 1.00 0.00 C \r\n< HETATM15532 C4 Man I1004 -286.095-127.088 -42.645 1.00 0.00 C \r\n< HETATM15533 O4 Man I1004 -286.653-127.480 -43.857 1.00 0.00 O \r\n< HETATM15534 C5 Man I1004 -284.626-127.610 -42.524 1.00 0.00 C \r\n< HETATM15535 O5 Man I1004 -284.095-127.243 -41.234 1.00 0.00 O \r\n< HETATM15536 O2 Man I1004 -286.229-125.855 -40.305 1.00 0.00 O \r\n< HETATM15537 O3 Man I1004 -288.306-127.179 -41.597 1.00 0.00 O \r\n< HETATM15538 C6 Man I1004 -283.691-126.932 -43.601 1.00 0.00 C \r\n< HETATM15539 O6 Man I1004 -284.074-127.169 -45.004 1.00 0.00 O \r\n< HETATM15540 H1 Man I1004 -284.447-127.352 -39.178 1.00 0.00 H \r\n< HETATM15541 H2 Man I1004 -286.904-127.525 -39.401 1.00 0.00 H \r\n< HETATM15542 H3 Man I1004 -286.950-128.763 -41.565 1.00 0.00 H \r\n< HETATM15543 H4 Man I1004 -286.095-125.992 -42.565 1.00 0.00 H \r\n< HETATM15544 HO4 Man I1004 -287.501-128.065 -43.655 1.00 0.00 H \r\n< HETATM15545 H5 Man I1004 -284.619-128.705 -42.624 1.00 0.00 H \r\n< HETATM15546 HO2 Man I1004 -285.820-125.521 -39.462 1.00 0.00 H \r\n< HETATM15547 HO3 Man I1004 -288.798-127.546 -40.799 1.00 0.00 H \r\n< HETATM15548 1H6 Man I1004 -282.667-127.302 -43.455 1.00 0.00 H \r\n< HETATM15549 2H6 Man I1004 -283.710-125.848 -43.424 1.00 0.00 H \r\n< HETATM15550 HO6 Man I1004 -285.018-126.809 -45.185 1.00 0.00 H \r\n---\r\n> HETATM15509 C1 Man I1003 -282.086-131.644 -40.220 1.00 0.00 C \r\n> HETATM15510 C2 Man I1003 -283.516-131.116 -40.330 1.00 0.00 C \r\n> HETATM15511 C3 Man I1003 -283.614-129.697 -39.904 1.00 0.00 C \r\n> HETATM15512 O3 Man I1003 -284.972-129.224 -40.081 1.00 0.00 O \r\n> HETATM15513 C4 Man I1003 -283.214-129.683 -38.439 1.00 0.00 C \r\n> HETATM15514 C5 Man I1003 -281.756-130.220 -38.279 1.00 0.00 C \r\n> HETATM15515 O5 Man I1003 -281.676-131.554 -38.824 1.00 0.00 O \r\n> HETATM15516 O2 Man I1003 -284.279-131.857 -39.512 1.00 0.00 O \r\n> HETATM15517 O4 Man I1003 -283.305-128.375 -37.976 1.00 0.00 O \r\n> HETATM15518 C6 Man I1003 -281.354-130.335 -36.757 1.00 0.00 C \r\n> HETATM15519 O6 Man I1003 -280.140-129.596 -36.370 1.00 0.00 O \r\n> HETATM15520 H1 Man I1003 -282.055-132.709 -40.494 1.00 0.00 H \r\n> HETATM15521 H2 Man I1003 -283.850-131.218 -41.373 1.00 0.00 H \r\n> HETATM15522 H3 Man I1003 -282.935-129.068 -40.500 1.00 0.00 H \r\n> HETATM15523 H4 Man I1003 -283.900-130.333 -37.877 1.00 0.00 H \r\n> HETATM15524 H5 Man I1003 -281.063-129.561 -38.825 1.00 0.00 H \r\n> HETATM15525 HO2 Man I1003 -284.245-132.810 -39.797 1.00 0.00 H \r\n> HETATM15526 HO4 Man I1003 -282.692-127.805 -38.523 1.00 0.00 H \r\n> HETATM15527 1H6 Man I1003 -281.203-131.397 -36.516 1.00 0.00 H \r\n> HETATM15528 2H6 Man I1003 -282.191-129.947 -36.162 1.00 0.00 H \r\n> HETATM15529 C1 Man I1004 -284.919-127.727 -40.166 1.00 0.00 C \r\n> HETATM15530 C2 Man I1004 -286.340-127.194 -40.338 1.00 0.00 C \r\n> HETATM15531 C3 Man I1004 -286.952-127.652 -41.611 1.00 0.00 C \r\n> HETATM15532 C4 Man I1004 -286.088-127.064 -42.712 1.00 0.00 C \r\n> HETATM15533 O4 Man I1004 -286.626-127.445 -43.937 1.00 0.00 O \r\n> HETATM15534 C5 Man I1004 -284.620-127.583 -42.573 1.00 0.00 C \r\n> HETATM15535 O5 Man I1004 -284.111-127.228 -41.271 1.00 0.00 O \r\n> HETATM15536 O2 Man I1004 -286.262-125.853 -40.363 1.00 0.00 O \r\n> HETATM15537 O3 Man I1004 -288.315-127.169 -41.701 1.00 0.00 O \r\n> HETATM15538 C6 Man I1004 -283.670-126.893 -43.628 1.00 0.00 C \r\n> HETATM15539 O6 Man I1004 -284.029-127.119 -45.039 1.00 0.00 O \r\n> HETATM15540 H1 Man I1004 -284.495-127.357 -39.223 1.00 0.00 H \r\n> HETATM15541 H2 Man I1004 -286.948-127.532 -39.486 1.00 0.00 H \r\n> HETATM15542 H3 Man I1004 -286.957-128.750 -41.662 1.00 0.00 H \r\n> HETATM15543 H4 Man I1004 -286.092-125.968 -42.622 1.00 0.00 H \r\n> HETATM15544 HO4 Man I1004 -287.476-128.034 -43.754 1.00 0.00 H \r\n> HETATM15545 H5 Man I1004 -284.610-128.678 -42.683 1.00 0.00 H \r\n> HETATM15546 HO2 Man I1004 -285.868-125.526 -39.511 1.00 0.00 H \r\n> HETATM15547 HO3 Man I1004 -288.820-127.544 -40.914 1.00 0.00 H \r\n> HETATM15548 1H6 Man I1004 -282.647-127.262 -43.469 1.00 0.00 H \r\n> HETATM15549 2H6 Man I1004 -283.695-125.811 -43.442 1.00 0.00 H \r\n> HETATM15550 HO6 Man I1004 -284.972-126.760 -45.233 1.00 0.00 H \r\n15604,15625c15604,15625\r\n< HETATM15552 C1 Man J1005 -279.829-128.433 -37.321 1.00 0.00 C \r\n< HETATM15553 C2 Man J1005 -278.867-128.883 -38.419 1.00 0.00 C \r\n< HETATM15554 C3 Man J1005 -277.529-129.224 -37.874 1.00 0.00 C \r\n< HETATM15555 C4 Man J1005 -276.994-127.936 -37.273 1.00 0.00 C \r\n< HETATM15556 O4 Man J1005 -275.726-128.189 -36.761 1.00 0.00 O \r\n< HETATM15557 C5 Man J1005 -277.951-127.436 -36.144 1.00 0.00 C \r\n< HETATM15558 O5 Man J1005 -279.272-127.242 -36.691 1.00 0.00 O \r\n< HETATM15559 O2 Man J1005 -278.728-127.856 -39.273 1.00 0.00 O \r\n< HETATM15560 O3 Man J1005 -276.671-129.699 -38.941 1.00 0.00 O \r\n< HETATM15561 C6 Man J1005 -277.489-126.034 -35.584 1.00 0.00 C \r\n< HETATM15562 O6 Man J1005 -276.140-126.009 -34.991 1.00 0.00 O \r\n< HETATM15563 H1 Man J1005 -280.794-128.141 -37.762 1.00 0.00 H \r\n< HETATM15564 H2 Man J1005 -279.299-129.757 -38.927 1.00 0.00 H \r\n< HETATM15565 H3 Man J1005 -277.614-130.008 -37.107 1.00 0.00 H \r\n< HETATM15566 H4 Man J1005 -276.938-127.171 -38.061 1.00 0.00 H \r\n< HETATM15567 HO4 Man J1005 -275.741-127.982 -35.731 1.00 0.00 H \r\n< HETATM15568 H5 Man J1005 -277.995-128.190 -35.343 1.00 0.00 H \r\n< HETATM15569 HO2 Man J1005 -277.761-127.658 -39.400 1.00 0.00 H \r\n< HETATM15570 HO3 Man J1005 -275.720-129.620 -38.621 1.00 0.00 H \r\n< HETATM15571 1H6 Man J1005 -278.208-125.711 -34.819 1.00 0.00 H \r\n< HETATM15572 2H6 Man J1005 -277.507-125.320 -36.418 1.00 0.00 H \r\n< HETATM15573 HO6 Man J1005 -275.915-125.066 -34.651 1.00 0.00 H \r\n---\r\n> HETATM15552 C1 Man J1005 -279.906-128.446 -37.302 1.00 0.00 C \r\n> HETATM15553 C2 Man J1005 -278.925-128.883 -38.388 1.00 0.00 C \r\n> HETATM15554 C3 Man J1005 -277.595-129.227 -37.826 1.00 0.00 C \r\n> HETATM15555 C4 Man J1005 -277.073-127.944 -37.204 1.00 0.00 C \r\n> HETATM15556 O4 Man J1005 -275.812-128.198 -36.674 1.00 0.00 O \r\n> HETATM15557 C5 Man J1005 -278.048-127.456 -36.086 1.00 0.00 C \r\n> HETATM15558 O5 Man J1005 -279.362-127.260 -36.652 1.00 0.00 O \r\n> HETATM15559 O2 Man J1005 -278.775-127.848 -39.230 1.00 0.00 O \r\n> HETATM15560 O3 Man J1005 -276.720-129.689 -38.884 1.00 0.00 O \r\n> HETATM15561 C6 Man J1005 -277.599-126.059 -35.505 1.00 0.00 C \r\n> HETATM15562 O6 Man J1005 -276.260-126.036 -34.889 1.00 0.00 O \r\n> HETATM15563 H1 Man J1005 -280.864-128.151 -37.755 1.00 0.00 H \r\n> HETATM15564 H2 Man J1005 -279.347-129.753 -38.912 1.00 0.00 H \r\n> HETATM15565 H3 Man J1005 -277.691-130.018 -37.068 1.00 0.00 H \r\n> HETATM15566 H4 Man J1005 -277.006-127.171 -37.984 1.00 0.00 H \r\n> HETATM15567 HO4 Man J1005 -275.845-128.002 -35.643 1.00 0.00 H \r\n> HETATM15568 H5 Man J1005 -278.104-128.217 -35.293 1.00 0.00 H \r\n> HETATM15569 HO2 Man J1005 -277.820-127.568 -39.246 1.00 0.00 H \r\n> HETATM15570 HO3 Man J1005 -275.772-129.532 -38.581 1.00 0.00 H \r\n> HETATM15571 1H6 Man J1005 -278.331-125.744 -34.749 1.00 0.00 H \r\n> HETATM15572 2H6 Man J1005 -277.604-125.337 -36.333 1.00 0.00 H \r\n> HETATM15573 HO6 Man J1005 -276.043-125.097 -34.537 1.00 0.00 H \r\n15950,16090c15950,16090\r\n< ACCEPT LOG 1 1 37187.5 0\r\n< ACCEPT LOG 10 FINAL 5 22096.7\r\n< ACCEPT LOG 100 FINAL 50 16195.5\r\n< ACCEPT LOG 101 51 16195.5 1\r\n< ACCEPT LOG 102 FINAL 51 16195.5\r\n< ACCEPT LOG 103 52 16195.5 1\r\n< ACCEPT LOG 104 FINAL 52 16195.5\r\n< ACCEPT LOG 105 53 11224.7 1\r\n< ACCEPT LOG 106 FINAL 53 11224.7\r\n< ACCEPT LOG 107 54 11186.9 1\r\n< ACCEPT LOG 108 FINAL 54 11186.9\r\n< ACCEPT LOG 109 55 11188.2 1\r\n< ACCEPT LOG 11 6 21859.5 1\r\n< ACCEPT LOG 110 FINAL 55 11188.2\r\n< ACCEPT LOG 111 56 11187.9 1\r\n< ACCEPT LOG 112 FINAL 56 11187.9\r\n< ACCEPT LOG 113 57 12647.3 0\r\n< ACCEPT LOG 114 FINAL 57 11187.9\r\n< ACCEPT LOG 115 58 11187.2 1\r\n< ACCEPT LOG 116 FINAL 58 11187.2\r\n< ACCEPT LOG 117 59 9621.36 1\r\n< ACCEPT LOG 118 FINAL 59 9621.36\r\n< ACCEPT LOG 119 60 9621.04 1\r\n< ACCEPT LOG 12 FINAL 6 21859.5\r\n< ACCEPT LOG 120 FINAL 60 9621.04\r\n< ACCEPT LOG 121 61 9620.76 1\r\n< ACCEPT LOG 122 FINAL 61 9620.76\r\n< ACCEPT LOG 123 62 10875.3 0\r\n< ACCEPT LOG 124 FINAL 62 9620.76\r\n< ACCEPT LOG 125 63 9496.73 1\r\n< ACCEPT LOG 126 FINAL 63 9496.73\r\n< ACCEPT LOG 127 64 13203.8 0\r\n< ACCEPT LOG 128 FINAL 64 9496.73\r\n< ACCEPT LOG 129 65 9782.13 0\r\n< ACCEPT LOG 13 7 35829.6 0\r\n< ACCEPT LOG 130 FINAL 65 9496.73\r\n< ACCEPT LOG 131 66 9580.26 0\r\n< ACCEPT LOG 132 FINAL 66 9496.73\r\n< ACCEPT LOG 133 67 9459.01 1\r\n< ACCEPT LOG 134 FINAL 67 9459.01\r\n< ACCEPT LOG 135 68 14878.8 0\r\n< ACCEPT LOG 136 FINAL 68 9459.01\r\n< ACCEPT LOG 137 69 9458.99 1\r\n< ACCEPT LOG 138 FINAL 69 9458.99\r\n< ACCEPT LOG 139 70 9561.73 0\r\n< ACCEPT LOG 14 FINAL 7 21859.5\r\n< ACCEPT LOG 140 FINAL 70 9458.99\r\n< ACCEPT LOG 141 FINAL END 8275.57\r\n< ACCEPT LOG 15 8 25531.3 0\r\n< ACCEPT LOG 16 FINAL 8 21859.5\r\n< ACCEPT LOG 17 9 21387.7 1\r\n< ACCEPT LOG 18 FINAL 9 21387.7\r\n< ACCEPT LOG 19 10 21805.2 0\r\n< ACCEPT LOG 2 FINAL 1 36786.5\r\n< ACCEPT LOG 20 FINAL 10 21387.7\r\n< ACCEPT LOG 21 11 25431.3 0\r\n< ACCEPT LOG 22 FINAL 11 21387.7\r\n< ACCEPT LOG 23 12 20387.9 1\r\n< ACCEPT LOG 24 FINAL 12 20387.9\r\n< ACCEPT LOG 25 13 20365.5 1\r\n< ACCEPT LOG 26 FINAL 13 20365.5\r\n< ACCEPT LOG 27 14 43348.9 0\r\n< ACCEPT LOG 28 FINAL 14 20365.5\r\n< ACCEPT LOG 29 15 21302.2 0\r\n< ACCEPT LOG 3 2 36767.5 1\r\n< ACCEPT LOG 30 FINAL 15 20365.5\r\n< ACCEPT LOG 31 16 20388.5 0\r\n< ACCEPT LOG 32 FINAL 16 20365.5\r\n< ACCEPT LOG 33 17 20129.6 1\r\n< ACCEPT LOG 34 FINAL 17 20129.6\r\n< ACCEPT LOG 35 18 32734.6 0\r\n< ACCEPT LOG 36 FINAL 18 20129.6\r\n< ACCEPT LOG 37 19 20336.3 0\r\n< ACCEPT LOG 38 FINAL 19 20129.6\r\n< ACCEPT LOG 39 20 20028.6 1\r\n< ACCEPT LOG 4 FINAL 2 36767.5\r\n< ACCEPT LOG 40 FINAL 20 20028.6\r\n< ACCEPT LOG 41 21 19988.9 1\r\n< ACCEPT LOG 42 FINAL 21 19988.9\r\n< ACCEPT LOG 43 22 20014.6 0\r\n< ACCEPT LOG 44 FINAL 22 19988.9\r\n< ACCEPT LOG 45 23 27224.9 0\r\n< ACCEPT LOG 46 FINAL 23 19988.9\r\n< ACCEPT LOG 47 24 19653.4 1\r\n< ACCEPT LOG 48 FINAL 24 19653.4\r\n< ACCEPT LOG 49 25 19347.3 1\r\n< ACCEPT LOG 5 3 36462.1 1\r\n< ACCEPT LOG 50 FINAL 25 19347.3\r\n< ACCEPT LOG 51 26 19828.3 0\r\n< ACCEPT LOG 52 FINAL 26 19347.3\r\n< ACCEPT LOG 53 27 19234.2 1\r\n< ACCEPT LOG 54 FINAL 27 19234.2\r\n< ACCEPT LOG 55 28 19232.3 1\r\n< ACCEPT LOG 56 FINAL 28 19232.3\r\n< ACCEPT LOG 57 29 19231.6 1\r\n< ACCEPT LOG 58 FINAL 29 19231.6\r\n< ACCEPT LOG 59 30 17545 1\r\n< ACCEPT LOG 6 FINAL 3 36462.1\r\n< ACCEPT LOG 60 FINAL 30 17545\r\n< ACCEPT LOG 61 31 18022.5 0\r\n< ACCEPT LOG 62 FINAL 31 17545\r\n< ACCEPT LOG 63 32 19178.2 0\r\n< ACCEPT LOG 64 FINAL 32 17545\r\n< ACCEPT LOG 65 33 16256.7 1\r\n< ACCEPT LOG 66 FINAL 33 16256.7\r\n< ACCEPT LOG 67 34 16255.3 1\r\n< ACCEPT LOG 68 FINAL 34 16255.3\r\n< ACCEPT LOG 69 35 16226.1 1\r\n< ACCEPT LOG 7 4 27114.3 1\r\n< ACCEPT LOG 70 FINAL 35 16226.1\r\n< ACCEPT LOG 71 36 16195.6 1\r\n< ACCEPT LOG 72 FINAL 36 16195.6\r\n< ACCEPT LOG 73 37 16195.4 1\r\n< ACCEPT LOG 74 FINAL 37 16195.4\r\n< ACCEPT LOG 75 38 16195.3 1\r\n< ACCEPT LOG 76 FINAL 38 16195.3\r\n< ACCEPT LOG 77 39 19087.1 0\r\n< ACCEPT LOG 78 FINAL 39 16195.3\r\n< ACCEPT LOG 79 40 29001.2 0\r\n< ACCEPT LOG 8 FINAL 4 27114.3\r\n< ACCEPT LOG 80 FINAL 40 16195.3\r\n< ACCEPT LOG 81 41 16215.8 0\r\n< ACCEPT LOG 82 FINAL 41 16195.3\r\n< ACCEPT LOG 83 42 16766 0\r\n< ACCEPT LOG 84 FINAL 42 16195.3\r\n< ACCEPT LOG 85 43 16440 0\r\n< ACCEPT LOG 86 FINAL 43 16195.3\r\n< ACCEPT LOG 87 44 16415.6 0\r\n< ACCEPT LOG 88 FINAL 44 16195.3\r\n< ACCEPT LOG 89 45 29165.6 0\r\n< ACCEPT LOG 9 5 22096.7 1\r\n< ACCEPT LOG 90 FINAL 45 16195.3\r\n< ACCEPT LOG 91 46 16195.5 1\r\n< ACCEPT LOG 92 FINAL 46 16195.5\r\n< ACCEPT LOG 93 47 16197.3 0\r\n< ACCEPT LOG 94 FINAL 47 16195.5\r\n< ACCEPT LOG 95 48 18023.6 0\r\n< ACCEPT LOG 96 FINAL 48 16195.5\r\n< ACCEPT LOG 97 49 16519.3 0\r\n< ACCEPT LOG 98 FINAL 49 16195.5\r\n< ACCEPT LOG 99 50 16883.2 0\r\n---\r\n> ACCEPT LOG 1 1 37182.5 0\r\n> ACCEPT LOG 10 FINAL 5 22091.6\r\n> ACCEPT LOG 100 FINAL 50 16192.3\r\n> ACCEPT LOG 101 51 16192.2 1\r\n> ACCEPT LOG 102 FINAL 51 16192.2\r\n> ACCEPT LOG 103 52 16192.2 1\r\n> ACCEPT LOG 104 FINAL 52 16192.2\r\n> ACCEPT LOG 105 53 11221.9 1\r\n> ACCEPT LOG 106 FINAL 53 11221.9\r\n> ACCEPT LOG 107 54 11184.1 1\r\n> ACCEPT LOG 108 FINAL 54 11184.1\r\n> ACCEPT LOG 109 55 11185.4 1\r\n> ACCEPT LOG 11 6 21854.3 1\r\n> ACCEPT LOG 110 FINAL 55 11185.4\r\n> ACCEPT LOG 111 56 11185 1\r\n> ACCEPT LOG 112 FINAL 56 11185\r\n> ACCEPT LOG 113 57 12644.5 0\r\n> ACCEPT LOG 114 FINAL 57 11185\r\n> ACCEPT LOG 115 58 11184.5 1\r\n> ACCEPT LOG 116 FINAL 58 11184.5\r\n> ACCEPT LOG 117 59 9618.67 1\r\n> ACCEPT LOG 118 FINAL 59 9618.67\r\n> ACCEPT LOG 119 60 9618.34 1\r\n> ACCEPT LOG 12 FINAL 6 21854.3\r\n> ACCEPT LOG 120 FINAL 60 9618.34\r\n> ACCEPT LOG 121 61 9618.07 1\r\n> ACCEPT LOG 122 FINAL 61 9618.07\r\n> ACCEPT LOG 123 62 10871.3 0\r\n> ACCEPT LOG 124 FINAL 62 9618.07\r\n> ACCEPT LOG 125 63 9494.03 1\r\n> ACCEPT LOG 126 FINAL 63 9494.03\r\n> ACCEPT LOG 127 64 13204.5 0\r\n> ACCEPT LOG 128 FINAL 64 9494.03\r\n> ACCEPT LOG 129 65 9762.32 0\r\n> ACCEPT LOG 13 7 35824.5 0\r\n> ACCEPT LOG 130 FINAL 65 9494.03\r\n> ACCEPT LOG 131 66 9577.51 0\r\n> ACCEPT LOG 132 FINAL 66 9494.03\r\n> ACCEPT LOG 133 67 9456.32 1\r\n> ACCEPT LOG 134 FINAL 67 9456.32\r\n> ACCEPT LOG 135 68 14876.1 0\r\n> ACCEPT LOG 136 FINAL 68 9456.32\r\n> ACCEPT LOG 137 69 9456.3 1\r\n> ACCEPT LOG 138 FINAL 69 9456.3\r\n> ACCEPT LOG 139 70 9558.98 0\r\n> ACCEPT LOG 14 FINAL 7 21854.3\r\n> ACCEPT LOG 140 FINAL 70 9456.3\r\n> ACCEPT LOG 141 FINAL END 8286.01\r\n> ACCEPT LOG 15 8 25526 0\r\n> ACCEPT LOG 16 FINAL 8 21854.3\r\n> ACCEPT LOG 17 9 21382.5 1\r\n> ACCEPT LOG 18 FINAL 9 21382.5\r\n> ACCEPT LOG 19 10 21800 0\r\n> ACCEPT LOG 2 FINAL 1 36781.6\r\n> ACCEPT LOG 20 FINAL 10 21382.5\r\n> ACCEPT LOG 21 11 25426 0\r\n> ACCEPT LOG 22 FINAL 11 21382.5\r\n> ACCEPT LOG 23 12 20382.7 1\r\n> ACCEPT LOG 24 FINAL 12 20382.7\r\n> ACCEPT LOG 25 13 20360.2 1\r\n> ACCEPT LOG 26 FINAL 13 20360.2\r\n> ACCEPT LOG 27 14 43341.8 0\r\n> ACCEPT LOG 28 FINAL 14 20360.2\r\n> ACCEPT LOG 29 15 21296.9 0\r\n> ACCEPT LOG 3 2 36762.5 1\r\n> ACCEPT LOG 30 FINAL 15 20360.2\r\n> ACCEPT LOG 31 16 20383.3 0\r\n> ACCEPT LOG 32 FINAL 16 20360.2\r\n> ACCEPT LOG 33 17 20124.4 1\r\n> ACCEPT LOG 34 FINAL 17 20124.4\r\n> ACCEPT LOG 35 18 32727.2 0\r\n> ACCEPT LOG 36 FINAL 18 20124.4\r\n> ACCEPT LOG 37 19 20331.1 0\r\n> ACCEPT LOG 38 FINAL 19 20124.4\r\n> ACCEPT LOG 39 20 20023.4 1\r\n> ACCEPT LOG 4 FINAL 2 36762.5\r\n> ACCEPT LOG 40 FINAL 20 20023.4\r\n> ACCEPT LOG 41 21 19983.7 1\r\n> ACCEPT LOG 42 FINAL 21 19983.7\r\n> ACCEPT LOG 43 22 20009.6 0\r\n> ACCEPT LOG 44 FINAL 22 19983.7\r\n> ACCEPT LOG 45 23 27220.2 0\r\n> ACCEPT LOG 46 FINAL 23 19983.7\r\n> ACCEPT LOG 47 24 19648.2 1\r\n> ACCEPT LOG 48 FINAL 24 19648.2\r\n> ACCEPT LOG 49 25 19342.1 1\r\n> ACCEPT LOG 5 3 36457.1 1\r\n> ACCEPT LOG 50 FINAL 25 19342.1\r\n> ACCEPT LOG 51 26 19823.1 0\r\n> ACCEPT LOG 52 FINAL 26 19342.1\r\n> ACCEPT LOG 53 27 19229.1 1\r\n> ACCEPT LOG 54 FINAL 27 19229.1\r\n> ACCEPT LOG 55 28 19227.2 1\r\n> ACCEPT LOG 56 FINAL 28 19227.2\r\n> ACCEPT LOG 57 29 19226.5 1\r\n> ACCEPT LOG 58 FINAL 29 19226.5\r\n> ACCEPT LOG 59 30 17539.9 1\r\n> ACCEPT LOG 6 FINAL 3 36457.1\r\n> ACCEPT LOG 60 FINAL 30 17539.9\r\n> ACCEPT LOG 61 31 18017.4 0\r\n> ACCEPT LOG 62 FINAL 31 17539.9\r\n> ACCEPT LOG 63 32 19173.1 0\r\n> ACCEPT LOG 64 FINAL 32 17539.9\r\n> ACCEPT LOG 65 33 16253.4 1\r\n> ACCEPT LOG 66 FINAL 33 16253.4\r\n> ACCEPT LOG 67 34 16252 1\r\n> ACCEPT LOG 68 FINAL 34 16252\r\n> ACCEPT LOG 69 35 16222.9 1\r\n> ACCEPT LOG 7 4 27109.7 1\r\n> ACCEPT LOG 70 FINAL 35 16222.9\r\n> ACCEPT LOG 71 36 16192.3 1\r\n> ACCEPT LOG 72 FINAL 36 16192.3\r\n> ACCEPT LOG 73 37 16192.1 1\r\n> ACCEPT LOG 74 FINAL 37 16192.1\r\n> ACCEPT LOG 75 38 16192.1 1\r\n> ACCEPT LOG 76 FINAL 38 16192.1\r\n> ACCEPT LOG 77 39 19083.9 0\r\n> ACCEPT LOG 78 FINAL 39 16192.1\r\n> ACCEPT LOG 79 40 28997.9 0\r\n> ACCEPT LOG 8 FINAL 4 27109.7\r\n> ACCEPT LOG 80 FINAL 40 16192.1\r\n> ACCEPT LOG 81 41 16212.6 0\r\n> ACCEPT LOG 82 FINAL 41 16192.1\r\n> ACCEPT LOG 83 42 16762.8 0\r\n> ACCEPT LOG 84 FINAL 42 16192.1\r\n> ACCEPT LOG 85 43 16436.9 0\r\n> ACCEPT LOG 86 FINAL 43 16192.1\r\n> ACCEPT LOG 87 44 16412.3 0\r\n> ACCEPT LOG 88 FINAL 44 16192.1\r\n> ACCEPT LOG 89 45 29162.4 0\r\n> ACCEPT LOG 9 5 22091.6 1\r\n> ACCEPT LOG 90 FINAL 45 16192.1\r\n> ACCEPT LOG 91 46 16192.3 1\r\n> ACCEPT LOG 92 FINAL 46 16192.3\r\n> ACCEPT LOG 93 47 16194.1 0\r\n> ACCEPT LOG 94 FINAL 47 16192.3\r\n> ACCEPT LOG 95 48 18020.4 0\r\n> ACCEPT LOG 96 FINAL 48 16192.3\r\n> ACCEPT LOG 97 49 16516.8 0\r\n> ACCEPT LOG 98 FINAL 49 16192.3\r\n> ACCEPT LOG 99 50 16879.9 0\r\n16097c16097\r\n< pose -5572.41 10213.4 3430.99 10.9548 186.393 197.074 -107.004 -1231.94 5.52768 -143.672 -351.637 -166.609 -113.51 -10.0696 181.252 1279.23 -163.812 5.40438 383.582 45.3698 197.038 8275.57\r\n---\r\n> pose -5571.85 10223.8 3430.5 10.9475 186.022 197.04 -106.171 -1233.1 5.52768 -143.672 -351.637 -166.071 -113.26 -10.0696 181.252 1279.23 -163.812 5.40438 383.582 45.2993 197.038 8286.01\r\n16360c16360\r\n< PHE_263 -8.10475 0.83861 2.3138 0.02149 0.03629 0.00077 -0.29265 -0.80458 0 0 0 -0.37607 0 0 -0.0079 2.93779 -0.05469 0 1.21829 0 -0.26785 -2.54146\r\n---\r\n> PHE_263 -8.10475 0.83861 2.3138 0.02149 0.03629 0.00077 -0.29265 -0.80458 0 0 0 -0.37607 0 0 -0.0079 2.93779 -0.05469 0 1.21829 0 -0.26785 -2.54145\r\n16382,16384c16382,16384\r\n< ARG_285 -3.84681 0.48063 4.24374 0.02091 0.28782 0.58713 -0.08344 -1.18673 0 0 0 -0.83352 0 0 -0.04847 2.18556 -0.21722 0 -0.09474 0 -0.04591 1.44894\r\n< SER_286 -3.64038 0.39995 4.98183 0.00235 0.01063 0.05314 0.07054 -1.99922 0 0 0 -0.46528 0 0 1.08201 0.04972 -0.28971 0 -0.28969 0 0.35672 0.32262\r\n< SER_287 -3.42068 0.15356 2.96528 0.00168 0 0.06722 -0.1364 -1.45809 0 0 0 -0.46528 0 0 0.00763 0.06318 -0.49374 0 -0.28969 0 0.0191 -2.98622\r\n---\r\n> ARG_285 -3.84671 0.48063 4.24387 0.02091 0.28782 0.58713 -0.08351 -1.18635 0 0 0 -0.83352 0 0 -0.04847 2.18556 -0.21722 0 -0.09474 0 -0.04591 1.44947\r\n> SER_286 -3.6393 0.39995 4.98151 0.00235 0.01063 0.05314 0.0707 -1.99965 0 0 0 -0.46528 0 0 1.08201 0.04972 -0.28971 0 -0.28969 0 0.35672 0.3231\r\n> SER_287 -3.41853 0.15356 2.96062 0.00168 0 0.06722 -0.13559 -1.45615 0 0 0 -0.46528 0 0 0.00763 0.06318 -0.49374 0 -0.28969 0 0.0191 -2.98599\r\n16386c16386\r\n< TRP_289 -3.37567 0.507 1.55686 0.1166 8.94591 0.87405 -0.24414 -0.4478 0 0 0 0 0 0 0.0753 5.03497 -0.20183 0 2.26099 0 1.66578 16.768\r\n---\r\n> TRP_289 -3.35924 0.41319 1.56503 0.1166 8.94591 0.87405 -0.24316 -0.44673 0 0 0 0 0 0 0.0753 5.03497 -0.20183 0 2.26099 0 1.66578 16.7009\r\n16392,16395c16392,16395\r\n< ALA_295 -3.07901 0.62588 0.35006 0.00139 0 0 -0.08645 -0.66402 0 0 0 0 0 0 0.12294 0 -0.24265 0 1.32468 0 -0.03787 -1.68505\r\n< SER_296 -2.51825 0.26257 2.72427 0.00149 0 0.08407 0.10165 -1.31737 0 0 0 0 0 0 0.32046 0.83444 -0.04732 0 -0.28969 0 0.11731 0.27363\r\n< TRP_297 -8.43057 0.66392 3.32889 0.02416 0.25471 0.28902 0.24303 -0.6882 0 0 0 -0.55006 0 0 0.17774 2.51106 0.00844 0 2.26099 0 0.16203 0.25516\r\n< SER_298 -3.14786 0.09744 2.78982 0.00303 0.01042 0.08025 0.03241 -1.48832 0 0 0 0 0 0 0.44338 0.09594 -0.01462 0 -0.28969 0 1.08769 -0.30011\r\n---\r\n> ALA_295 -3.07885 0.62588 0.34907 0.00139 0 0 -0.0868 -0.66565 0 0 0 0 0 0 0.12294 0 -0.24265 0 1.32468 0 -0.03787 -1.68786\r\n> SER_296 -2.51806 0.26257 2.72427 0.00149 0 0.08407 0.10165 -1.31752 0 0 0 0 0 0 0.32046 0.83444 -0.04732 0 -0.28969 0 0.11731 0.27366\r\n> TRP_297 -8.42925 0.66205 3.32884 0.02416 0.25471 0.28902 0.24314 -0.71427 0 0 0 -0.55006 0 0 0.17774 2.51106 0.00844 0 2.26099 0 0.16203 0.2286\r\n> SER_298 -3.14786 0.09744 2.78982 0.00303 0.01042 0.08025 0.03241 -1.48832 0 0 0 0 0 0 0.44338 0.09594 -0.01462 0 -0.28969 0 1.08769 -0.3001\r\n16734,16739c16734,16739\r\n< LEU_637 -11.5211 331.777 3.4147 0.01332 0.30151 0.0683 -0.31347 -1.41395 0 0 0 0 0 0 0.37177 0.79918 -0.33645 0 1.66147 0 -0.05118 324.771\r\n< GLN_638 -5.91949 53.0897 5.81181 0.00941 0.07649 0.5556 0.12162 -2.08309 0 0 0 0 0 0 0.1522 2.07543 0.07795 0 -1.45095 0 0.32616 52.8428\r\n< CYS_639 -13.6625 452.017 8.68597 0.00219 3e-05 0.02341 -0.12357 -1.62265 0 0 0 0 0 0 0.23852 1.7779 0.10357 0 3.25479 0 0.39315 451.087\r\n< THR_640 -7.90316 223.751 7.74165 0.00671 0.05958 0.07581 -0.59737 0.15589 0 0 0 0 0 0 0.02041 0.03539 -0.62493 0 1.15175 0 -0.08245 223.791\r\n< ASN:N-glycosylated_641 -5.08351 116.497 5.55246 0.03415 1.16291 0.70047 -0.10913 -1.22013 0 0 0 -0.77705 0 0 -0.03423 0 -0.66168 0 -1.34026 0 -0.23777 114.483\r\n< VAL_642 -3.43663 0.19982 1.79428 0.01725 0.2 0.0473 -0.18507 0.31849 0 0 0 0 0 0 0.02377 0.00974 -0.67031 0 2.64269 0 -0.23604 0.72527\r\n---\r\n> LEU_637 -11.4881 331.777 3.39895 0.01332 0.30151 0.0683 -0.30972 -1.41254 0 0 0 0 0 0 0.37177 0.79918 -0.33645 0 1.66147 0 -0.05118 324.793\r\n> GLN_638 -5.91799 53.0897 5.80841 0.00941 0.07649 0.5556 0.12271 -2.07614 0 0 0 0 0 0 0.1522 2.07543 0.07795 0 -1.45095 0 0.32616 52.8489\r\n> CYS_639 -13.6937 450.701 8.70949 0.00219 3e-05 0.02341 -0.07273 -1.58657 0 0 0 0 0 0 0.23852 1.7779 0.10357 0 3.25479 0 0.39315 449.851\r\n> THR_640 -7.8732 223.751 7.7392 0.00671 0.05958 0.07581 -0.74521 -0.14338 0 0 0 0 0 0 0.02041 0.03539 -0.62493 0 1.15175 0 -0.08245 223.371\r\n> ASN:N-glycosylated_641 -5.03334 115.68 5.56166 0.02949 0.65575 0.70047 0.04517 -1.71871 0 0 0 -0.57691 0 0 -0.03423 0 -0.66168 0 -1.34026 0 -0.23777 113.07\r\n> VAL_642 -3.43374 0.19982 1.79509 0.01725 0.2 0.0473 -0.18507 0.33214 0 0 0 0 0 0 0.02377 0.00974 -0.67031 0 2.64269 0 -0.23604 0.74263\r\n16741,16743c16741,16743\r\n< ASN_644 -5.4319 0.50227 4.66771 0.00643 0.02357 0.22169 -0.57046 -0.03891 0 0 0 -0.90785 0 0 0.03518 2.71656 -0.19461 0 -1.34026 0 -0.15259 -0.46317\r\n< ASN:N-glycosylated_645 -4.90146 3.21751 3.66659 0.00759 0.00527 0.27598 0.09383 0.22922 0 0 0 -0.9765 0 0 1.36612 0 0.16421 0 -1.34026 0 0.09661 1.90472\r\n< ILE_646 -5.58713 0.57958 1.44874 0.02734 0.70821 0.08126 -0.63119 -0.10986 0 0 0 0 0 0 0.11576 0.14381 -0.64573 0 2.30374 0 -0.01824 -1.5837\r\n---\r\n> ASN_644 -5.4454 0.50228 4.67119 0.00643 0.02357 0.22169 -0.45367 -0.12782 0 0 0 -0.90785 0 0 0.03518 2.71656 -0.19461 0 -1.34026 0 -0.15259 -0.44531\r\n> ASN:N-glycosylated_645 -4.89601 3.02126 3.6777 0.00766 0.00536 0.27645 0.19371 0.01616 0 0 0 -0.90785 0 0 1.36612 0 0.16421 0 -1.34026 0 0.09661 1.68112\r\n> ILE_646 -5.58862 0.57959 1.44933 0.02734 0.70821 0.08126 -0.6313 -0.09311 0 0 0 0 0 0 0.11576 0.14381 -0.64573 0 2.30374 0 -0.01824 -1.56795\r\n16751,16754c16751,16754\r\n< LEU_654 -5.65982 7.27903 1.13939 0.01455 0.43073 0.0323 -0.28342 -0.55079 0 0 0 0 0 0 0.08708 1.16877 0.11549 0 1.66147 0 1.04114 6.47593\r\n< LYS_655 -10.4125 133.297 8.94474 0.04373 3.15384 0.48065 0.19601 -1.25806 0 0 0 0 -0.03819 0 0.21556 4.46291 0.0043 0 -0.71458 0 -0.01233 138.364\r\n< ASN_656 -4.35098 0.48879 3.55241 0.01459 0.19708 0.6171 -0.00368 -0.84658 0 0 0 0 0 0 0.66194 1.58968 -0.41206 0 -1.34026 0 -0.08655 0.08148\r\n< CYS_657 -9.76248 46.8008 3.57619 0.00398 0.01238 0.01574 0.17994 -1.85353 0 0 0 0 0 0 0.68624 1.65035 0.05292 0 3.25479 0 0.29204 44.9094\r\n---\r\n> LEU_654 -5.65975 7.27903 1.13757 0.01455 0.43073 0.0323 -0.2827 -0.55264 0 0 0 0 0 0 0.08708 1.16877 0.11549 0 1.66147 0 1.04114 6.47305\r\n> LYS_655 -10.504 133.726 9.14042 0.04373 3.15384 0.48065 0.22702 -1.28425 0 0 0 0 -0.04769 0 0.21556 4.46291 0.0043 0 -0.71458 0 -0.01233 138.891\r\n> ASN_656 -4.35073 0.48879 3.55234 0.01459 0.19708 0.6171 -0.00366 -0.84629 0 0 0 0 0 0 0.66194 1.58968 -0.41206 0 -1.34026 0 -0.08655 0.08198\r\n> CYS_657 -9.76341 46.8008 3.58096 0.00398 0.01238 0.01574 0.16977 -1.84982 0 0 0 0 0 0 0.68624 1.65035 0.05292 0 3.25479 0 0.29204 44.9068\r\n16773,16775c16773,16775\r\n< PHE_676 -8.32117 0.97913 2.6945 0.02102 0.028 0.23102 0.10014 -2.20183 0 0 0 0 0 0 0.02226 1.72313 -0.26493 0 1.21829 0 -0.25666 -4.02712\r\n< TYR_677 -9.57892 3.45346 4.79482 0.02093 0.04335 0.22598 -0.08844 -1.98768 0 0 0 -0.50236 0 0 -0.00643 1.78237 -0.10764 0.00233 0.58223 0 -0.23576 -1.60176\r\n< ARG_678 -6.44289 1.50328 6.82068 0.01771 0.25082 0.64015 -0.00954 -0.5946 0 0 0 0 -0.4625 0 -0.05248 2.45286 -0.19577 0 -0.09474 0 -0.2981 3.53485\r\n---\r\n> PHE_676 -8.32141 0.97913 2.6945 0.02102 0.028 0.23102 0.10014 -2.20179 0 0 0 0 0 0 0.02226 1.72313 -0.26493 0 1.21829 0 -0.25666 -4.02732\r\n> TYR_677 -9.57901 3.45346 4.79623 0.02093 0.04335 0.22598 -0.08896 -1.98768 0 0 0 -0.50236 0 0 -0.00643 1.78237 -0.10764 0.00233 0.58223 0 -0.23576 -1.60096\r\n> ARG_678 -6.44917 1.51072 6.82322 0.01771 0.25082 0.64015 -0.00967 -0.58917 0 0 0 0 -0.4625 0 -0.05248 2.45286 -0.19577 0 -0.09474 0 -0.2981 3.54385\r\n16778,16789c16778,16789\r\n< VAL_681 -8.16047 3.22764 2.47937 0.01915 0.40937 0.055 -0.04417 -0.27643 0 0 0 0 0 0 0.02879 2.2136 -0.7089 0 2.64269 0 -0.27183 1.61382\r\n< VAL_682 -6.7748 2.48658 3.84718 0.01822 0.331 0.05381 -0.25334 -1.83194 0 0 0 0 0 0 0.01605 1.4497 -0.66945 0 2.64269 0 -0.26037 1.05532\r\n< GLN_683 -15.3375 1871.21 18.3706 0.01114 0.11925 0.33051 -1.12217 -0.6078 0 0 0 0 0 0 0.24831 4.3382 -0.02571 0 -1.45095 0 -0.25946 1875.83\r\n< ILE_684 -5.77049 66.9063 5.94952 0.03235 1.28953 0.10417 -0.27875 0.23934 0 0 0 0 0 0 0.65904 0.1508 0.51362 0 2.30374 0 0.14016 72.2393\r\n< ASN_685 -3.23882 118.924 3.88891 0.01576 0.21896 0.49869 -0.09891 -0.28901 0 0 0 0 -0.26748 0 8.53822 3.1885 0.53112 0 -1.34026 0 0.5146 131.084\r\n< SER_686 -0.57904 0.01249 0.55422 0.00168 0.0019 0.0265 -0.05762 -0.28075 0 0 0 0 0 0 2.70331 0.67428 1.37771 0 -0.28969 0 5.20431 9.34929\r\n< ASN_687 -2.75577 0.03619 2.67605 0.01551 0.26323 0.76617 -0.12779 0.04845 0 0 0 0 0 0 0.17786 1.56326 -0.02589 0 -1.34026 0 4.96028 6.25731\r\n< LYS_688 -11.3936 545.15 10.7241 0.01116 0.15686 0.36854 -0.37433 -0.66838 0 0 0 -0.00017 0 0 0.3972 4.03482 -0.00882 0 -0.71458 0 -0.18206 547.5\r\n< GLU_689 -7.42338 8.4232 9.45301 0.00752 0.05809 0.29265 0.26805 -0.36168 0 0 0 0 0 0 0.91597 2.79646 0.18248 0 -2.72453 0 -0.1071 11.7807\r\n< TYR_690 -19.2028 722.201 9.74276 0.03882 1.0597 0.49566 -0.68832 -2.06938 0 0 0 0 0 0 0.45159 4.4003 -0.39772 0 0.58223 0 -0.03673 716.577\r\n< ARG_691 -7.6962 0.55568 5.38491 0.02043 0.28332 0.47316 0.03565 -2.263 0 0 0 0 0 0 -0.00256 3.13941 -0.06782 0 -0.09474 0 -0.06037 -0.29211\r\n< LEU_692 -7.80711 2.32182 1.26499 0.01936 0.7425 0.05163 -0.2653 -1.18393 0 0 0 0 0 0 1.37761 0.23503 -0.13777 0 1.66147 0 -0.20584 -1.92553\r\n---\r\n> VAL_681 -8.14473 3.27975 2.42038 0.01915 0.40937 0.055 -0.06855 -0.27475 0 0 0 0 0 0 0.02879 2.2136 -0.7089 0 2.64269 0 -0.27183 1.59997\r\n> VAL_682 -6.76363 2.47535 3.79055 0.01822 0.331 0.05381 -0.26621 -1.84604 0 0 0 0 0 0 0.01605 1.4497 -0.66945 0 2.64269 0 -0.26037 0.97166\r\n> GLN_683 -15.3309 1884.59 18.3574 0.01114 0.11925 0.33051 -1.11593 -0.45754 0 0 0 0 0 0 0.24831 4.3382 -0.02571 0 -1.45095 0 -0.25946 1889.35\r\n> ILE_684 -5.81069 73.897 6.02244 0.03235 1.28953 0.10417 -0.27652 0.25935 0 0 0 0 0 0 0.65904 0.1508 0.51362 0 2.30374 0 0.14016 79.2849\r\n> ASN_685 -3.28687 126.611 4.0086 0.01576 0.21896 0.49869 -0.07501 -0.24357 0 0 0 0 -0.13255 0 8.53822 3.1885 0.53112 0 -1.34026 0 0.5146 139.047\r\n> SER_686 -0.57908 0.01249 0.55422 0.00168 0.0019 0.0265 -0.05762 -0.28075 0 0 0 0 0 0 2.70331 0.67428 1.37771 0 -0.28969 0 5.20431 9.34925\r\n> ASN_687 -2.79032 0.03619 2.70952 0.01551 0.26323 0.76617 -0.13847 0.03937 0 0 0 0 0 0 0.17786 1.56326 -0.02589 0 -1.34026 0 4.96028 6.23647\r\n> LYS_688 -11.3433 560.713 10.6639 0.01116 0.15686 0.36854 -0.38828 -0.74513 0 0 0 0 0 0 0.3972 4.03482 -0.00882 0 -0.71458 0 -0.18206 562.963\r\n> GLU_689 -7.38525 10.2586 9.39845 0.00752 0.05809 0.29265 0.29998 -0.34789 0 0 0 0 0 0 0.91597 2.79646 0.18248 0 -2.72453 0 -0.1071 13.6455\r\n> TYR_690 -19.1111 697.985 9.62534 0.03882 1.0597 0.49566 -0.65249 -2.06123 0 0 0 0 0 0 0.45159 4.4003 -0.39772 0 0.58223 0 -0.03673 692.38\r\n> ARG_691 -7.68305 0.55568 5.34372 0.02043 0.28332 0.47316 0.04472 -2.24001 0 0 0 0 0 0 -0.00256 3.13941 -0.06782 0 -0.09474 0 -0.06037 -0.2881\r\n> LEU_692 -7.80676 2.32182 1.26499 0.01936 0.7425 0.05163 -0.2653 -1.18393 0 0 0 0 0 0 1.37761 0.23503 -0.13777 0 1.66147 0 -0.20584 -1.92518\r\n16916c16916\r\n< ASP_819 -3.67694 0.64594 4.1662 0.00789 0.08343 0.8068 -0.16363 -1.24226 0 0 0 0 -0.42725 0 -0.00193 1.90435 -0.27433 0 -2.14574 0 1.74327 1.42579\r\n---\r\n> ASP_819 -3.67695 0.64594 4.16624 0.00789 0.08343 0.8068 -0.16365 -1.24226 0 0 0 0 -0.42725 0 -0.00193 1.90435 -0.27433 0 -2.14574 0 1.74327 1.42581\r\n17089,17102c17089,17102\r\n< ->4)-beta-D-Glcp:2-AcNH_992 -3.81681 4.30333 5.06775 0.06689 1.34335 1.49187 0.14101 0.17169 0 0 0 -0.06865 0 0 0 0 0 0 0 2.34177 0 11.0422\r\n< ->4)-beta-D-Glcp:2-AcNH_993 -4.33207 16.5454 5.80661 0.03878 0.46344 1.45441 0.06213 0.5227 0 0 0 0 0 0 0 0 0 0 0 0.42057 0 20.982\r\n< ->3)-beta-D-Manp:->6)-branch_994 -4.4815 31.1552 6.63536 0.01912 0.12934 0.38018 -0.08191 0.70929 0 0 0 0 0 0 0 0 0 0 0 3.02995 0 37.495\r\n< ->4)-alpha-D-Manp:non-reducing_end_995 -1.78304 16.0497 2.76912 0.01716 0.11944 0.3979 0.07094 0.45867 0 0 0 0 0 0 0 0 0 0 0 2.28122 0 20.3811\r\n< ->3)-alpha-D-Manp:->6)-branch_996 -3.22594 7.99522 4.22565 0.01784 0.12185 0.47339 -0.33238 0.00852 0 0 0 0 0 0 0 0 0 0 0 3.99372 0 13.2779\r\n< ->4)-alpha-D-Manp:non-reducing_end_997 -1.78634 7.3434 2.50079 0.01719 0.11497 0.49258 -0.0318 0.02572 0 0 0 0 0 0 0 0 0 0 0 2.11806 0 10.7946\r\n< ->4)-alpha-D-Manp:non-reducing_end_998 -0.85478 0.41527 1.16748 0.01712 0.11635 0.49229 -0.19995 -0.02525 0 0 0 0 0 0 0 0 0 0 0 4.67996 0 5.80849\r\n< ->4)-beta-D-Glcp:2-AcNH_999 -18.9671 689.586 21.5921 0.03481 0.31649 0.94894 -1.4852 0.69888 0 0 0 -0.20014 -0.03819 0 0 0 0 0 0 0.23338 0 692.72\r\n< ->4)-beta-D-Glcp:2-AcNH_1000 -27.6463 1011.99 29.9053 0.06427 1.82714 0.95978 -0.93013 0.15125 0 0 0 -0.00017 0 0 0 0 0 0 0 3.55607 0 1019.88\r\n< ->3)-beta-D-Manp:->6)-branch_1001 -19.1915 1816.82 26.5025 0.01915 0.12863 0.39143 -1.55201 2.15281 0 0 0 0 0 0 0 0 0 0 0 2.74581 0 1828.02\r\n< ->4)-alpha-D-Manp:non-reducing_end_1002 -17.5875 731.589 23.4943 0.02133 0.37049 0.53068 -0.3467 -0.96046 0 0 0 0 -0.26748 0 0 0 0 0 0 5.33384 0 742.177\r\n< ->3)-alpha-D-Manp:->6)-branch_1003 -5.19474 11.33 6.23816 0.01837 0.12336 0.38239 -0.87959 -0.27476 0 0 0 0 0 0 0 0 0 0 0 4.87176 0 16.6149\r\n< ->4)-alpha-D-Manp:non-reducing_end_1004 -1.33452 2.30663 1.68721 0.01715 0.11462 0.49275 -0.1369 -0.04013 0 0 0 0 0 0 0 0 0 0 0 0.36036 0 3.46717\r\n< ->4)-alpha-D-Manp:non-reducing_end_1005 -6.4941 328.47 9.0193 0.02098 0.41374 0.49295 0.03598 0.28782 0 0 0 0 0 0 0 0 0 0 0 9.4033 0 341.65\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_992 -3.72485 3.66107 4.99818 0.06238 1.18431 1.48532 0.12624 -0.02908 0 0 0 0 0 0 0 0 0 0 0 2.35411 0 10.1177\r\n> ->4)-beta-D-Glcp:2-AcNH_993 -4.27037 17.3058 5.77975 0.03779 0.43851 1.44042 0.05865 0.43096 0 0 0 0 0 0 0 0 0 0 0 0.45016 0 21.6717\r\n> ->3)-beta-D-Manp:->6)-branch_994 -4.49879 32.4938 6.65619 0.01912 0.12936 0.38015 -0.09217 0.7001 0 0 0 0 0 0 0 0 0 0 0 3.09358 0 38.8813\r\n> ->4)-alpha-D-Manp:non-reducing_end_995 -1.7814 16.0864 2.76613 0.01716 0.11946 0.39782 0.07131 0.45962 0 0 0 0 0 0 0 0 0 0 0 2.28357 0 20.4201\r\n> ->3)-alpha-D-Manp:->6)-branch_996 -3.22523 7.98517 4.22419 0.01784 0.12185 0.47346 -0.33235 0.0071 0 0 0 0 0 0 0 0 0 0 0 3.97804 0 13.2501\r\n> ->4)-alpha-D-Manp:non-reducing_end_997 -1.78638 7.33333 2.50085 0.01719 0.11498 0.49239 -0.0321 0.02425 0 0 0 0 0 0 0 0 0 0 0 2.11946 0 10.784\r\n> ->4)-alpha-D-Manp:non-reducing_end_998 -0.85959 0.41554 1.18012 0.01712 0.11635 0.4922 -0.19833 -0.02308 0 0 0 0 0 0 0 0 0 0 0 4.68007 0 5.82041\r\n> ->4)-beta-D-Glcp:2-AcNH_999 -18.9537 690.34 21.5453 0.03306 0.28153 0.94594 -1.18946 0.46827 0 0 0 0 -0.04769 0 0 0 0 0 0 0.23338 0 693.656\r\n> ->4)-beta-D-Glcp:2-AcNH_1000 -27.5922 996.297 29.7717 0.06573 1.87454 0.93969 -0.87848 0.10253 0 0 0 0 0 0 0 0 0 0 0 3.44076 0 1004.02\r\n> ->3)-beta-D-Manp:->6)-branch_1001 -19.0546 1837.58 26.3387 0.01907 0.12863 0.39143 -1.4628 2.21214 0 0 0 0 0 0 0 0 0 0 0 2.69691 0 1848.85\r\n> ->4)-alpha-D-Manp:non-reducing_end_1002 -17.5816 733.396 23.488 0.02102 0.34698 0.54037 -0.35856 -0.77977 0 0 0 0 -0.13255 0 0 0 0 0 0 5.33384 0 744.274\r\n> ->3)-alpha-D-Manp:->6)-branch_1003 -5.1603 11.3235 6.19153 0.01837 0.12336 0.38239 -0.88457 -0.27597 0 0 0 0 0 0 0 0 0 0 0 4.87176 0 16.5901\r\n> ->4)-alpha-D-Manp:non-reducing_end_1004 -1.33433 2.30672 1.68661 0.01715 0.11463 0.49261 -0.13676 -0.03848 0 0 0 0 0 0 0 0 0 0 0 0.36036 0 3.4685\r\n> ->4)-alpha-D-Manp:non-reducing_end_1005 -6.41324 310.479 8.93388 0.02451 0.74458 0.49282 0.1271 0.37071 0 0 0 0 0 0 0 0 0 0 0 9.4033 0 324.163\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycan_relax/score.sc /home/benchmark/working_dir/master:61997/glycan_relax/score.sc\r\n3c3\r\n< SCORE: 8275.570 -10.070 -5572.411 1279.232 -1231.936 10.955 186.393 197.074 10213.411 3430.990 -166.609 -351.637 -113.510 -143.672 -107.004 181.252 -163.812 5.528 197.038 383.582 45.370 5.404 pareto_original_0001\r\n---\r\n> SCORE: 8286.007 -10.070 -5571.847 1279.232 -1233.100 10.948 186.022 197.040 10223.804 3430.495 -166.071 -351.637 -113.260 -143.672 -106.171 181.252 -163.812 5.528 197.038 383.582 45.299 5.404 pareto_original_0001\r\n", "state": "failed" }, "glycan_sequon_scanner": { "log": "", "state": "passed" }, "glycan_tree_relax": { "log": "", "state": "passed" }, "glycomutagenesis": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/glycomutagenesis/info.log and /home/benchmark/working_dir/master:61997/glycomutagenesis/info.log differ\r\nFiles /home/benchmark/working_dir/master:61996/glycomutagenesis/output/pentakisalanine_0003.pdb and /home/benchmark/working_dir/master:61997/glycomutagenesis/output/pentakisalanine_0003.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/glycomutagenesis/output/score.sc and /home/benchmark/working_dir/master:61997/glycomutagenesis/output/score.sc differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycomutagenesis/info.log /home/benchmark/working_dir/master:61997/glycomutagenesis/info.log\r\n26,30c26,30\r\n< Cycle 5\tCurrent Score:9347.25\r\n< Cycle 10\tCurrent Score:7652.57\r\n< Cycle 15\tCurrent Score:7127.38\r\n< Cycle 20\tCurrent Score:6714.23\r\n< Cycle 25\tCurrent Score:5990.41\r\n---\r\n> Cycle 5\tCurrent Score:9345.92\r\n> Cycle 10\tCurrent Score:7537.85\r\n> Cycle 15\tCurrent Score:7032.56\r\n> Cycle 20\tCurrent Score:6661.71\r\n> Cycle 25\tCurrent Score:6367.17\r\n36,44c36,44\r\n< fa_atr 1.000 -99.124 -99.124\r\n< fa_rep 0.550 10446.327 5745.480\r\n< fa_sol 1.000 113.508 113.508\r\n< fa_intra_rep 0.005 221.124 1.106\r\n< fa_intra_rep_xover4 0.550 110.993 61.046\r\n< fa_intra_sol_xover4 1.000 8.223 8.223\r\n< fa_intra_rep_nonprotein 0.550 217.984 119.891\r\n< lk_ball_wtd 1.000 -2.473 -2.473\r\n< fa_elec 1.000 2.659 2.659\r\n---\r\n> fa_atr 1.000 -95.685 -95.685\r\n> fa_rep 0.550 11116.759 6114.217\r\n> fa_sol 1.000 105.931 105.931\r\n> fa_intra_rep 0.005 246.481 1.232\r\n> fa_intra_rep_xover4 0.550 104.209 57.315\r\n> fa_intra_sol_xover4 1.000 10.571 10.571\r\n> fa_intra_rep_nonprotein 0.550 243.289 133.809\r\n> lk_ball_wtd 1.000 -2.517 -2.517\r\n> fa_elec 1.000 2.414 2.414\r\n48,49c48,49\r\n< hbond_bb_sc 1.000 -0.738 -0.738\r\n< hbond_sc 1.000 -0.018 -0.018\r\n---\r\n> hbond_bb_sc 1.000 -0.292 -0.292\r\n> hbond_sc 1.000 0.000 0.000\r\n56c56\r\n< sugar_bb 0.500 64.018 32.009\r\n---\r\n> sugar_bb 0.500 62.655 31.328\r\n59c59\r\n< Total weighted score: 5990.414\r\n---\r\n> Total weighted score: 6367.167\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycomutagenesis/output/pentakisalanine_0003.pdb /home/benchmark/working_dir/master:61997/glycomutagenesis/output/pentakisalanine_0003.pdb\r\n51,53c51,53\r\n< ATOM 28 CG ASN A 3 10.331 4.137 3.953 1.00 0.00 C \r\n< ATOM 29 OD1 ASN A 3 9.703 5.198 3.860 1.00 0.00 O \r\n< ATOM 30 ND2 ASN A 3 10.365 3.429 5.053 1.00 0.00 N \r\n---\r\n> ATOM 28 CG ASN A 3 10.371 4.182 3.957 1.00 0.00 C \r\n> ATOM 29 OD1 ASN A 3 9.812 5.281 3.869 1.00 0.00 O \r\n> ATOM 30 ND2 ASN A 3 10.363 3.470 5.055 1.00 0.00 N \r\n56,58c56,58\r\n< ATOM 33 1HB ASN A 3 11.023 2.508 2.779 1.00 0.00 H \r\n< ATOM 34 2HB ASN A 3 12.158 3.845 2.911 1.00 0.00 H \r\n< ATOM 35 1HD2 ASN A 3 9.855 3.732 5.858 1.00 0.00 H \r\n---\r\n> ATOM 33 1HB ASN A 3 10.982 2.512 2.796 1.00 0.00 H \r\n> ATOM 34 2HB ASN A 3 12.168 3.806 2.891 1.00 0.00 H \r\n> ATOM 35 2HD2 ASN A 3 10.808 2.576 5.073 1.00 0.00 H \r\n81,247c81,247\r\n< HETATM 58 C1 Bac A 6 9.601 3.883 6.261 1.00 0.00 C \r\n< HETATM 59 C2 Bac A 6 8.892 5.226 5.950 1.00 0.00 C \r\n< HETATM 60 C3 Bac A 6 8.117 5.678 7.189 1.00 0.00 C \r\n< HETATM 61 O3 Bac A 6 7.454 6.917 6.926 1.00 0.00 O \r\n< HETATM 62 C4 Bac A 6 7.092 4.589 7.513 1.00 0.00 C \r\n< HETATM 63 C5 Bac A 6 7.852 3.289 7.782 1.00 0.00 C \r\n< HETATM 64 O5 Bac A 6 8.625 2.902 6.618 1.00 0.00 O \r\n< HETATM 65 N2 Bac A 6 9.930 6.275 5.585 1.00 0.00 N \r\n< HETATM 66 N4 Bac A 6 6.293 4.993 8.741 1.00 0.00 N \r\n< HETATM 67 C6 Bac A 6 6.891 2.171 8.109 1.00 0.00 C \r\n< HETATM 68 CN2 Bac A 6 9.991 7.348 6.338 1.00 0.00 C \r\n< HETATM 69 CAN2 Bac A 6 10.981 8.433 6.056 1.00 0.00 C \r\n< HETATM 70 OCN2 Bac A 6 9.198 7.455 7.277 1.00 0.00 O \r\n< HETATM 71 CN4 Bac A 6 4.993 5.108 8.602 1.00 0.00 C \r\n< HETATM 72 CAN4 Bac A 6 4.332 4.838 7.288 1.00 0.00 C \r\n< HETATM 73 OCN4 Bac A 6 4.321 5.426 9.586 1.00 0.00 O \r\n< HETATM 74 H1 Bac A 6 10.302 4.018 7.098 1.00 0.00 H \r\n< HETATM 75 H2 Bac A 6 8.201 5.080 5.108 1.00 0.00 H \r\n< HETATM 76 H3 Bac A 6 8.820 5.809 8.024 1.00 0.00 H \r\n< HETATM 77 H4 Bac A 6 6.415 4.467 6.654 1.00 0.00 H \r\n< HETATM 78 H5 Bac A 6 8.532 3.441 8.633 1.00 0.00 H \r\n< HETATM 79 HN2 Bac A 6 10.534 6.149 4.811 1.00 0.00 H \r\n< HETATM 80 HN4 Bac A 6 6.739 5.161 9.609 1.00 0.00 H \r\n< HETATM 81 1H6 Bac A 6 6.211 2.023 7.257 1.00 0.00 H \r\n< HETATM 82 2H6 Bac A 6 6.315 2.445 9.005 1.00 0.00 H \r\n< HETATM 83 3H6 Bac A 6 7.462 1.250 8.297 1.00 0.00 H \r\n< HETATM 84 1HC2 Bac A 6 11.147 8.506 4.972 1.00 0.00 H \r\n< HETATM 85 2HC2 Bac A 6 11.947 8.177 6.515 1.00 0.00 H \r\n< HETATM 86 3HC2 Bac A 6 10.629 9.375 6.497 1.00 0.00 H \r\n< HETATM 87 1HC4 Bac A 6 4.877 4.045 6.758 1.00 0.00 H \r\n< HETATM 88 2HC4 Bac A 6 4.379 5.739 6.661 1.00 0.00 H \r\n< HETATM 89 3HC4 Bac A 6 3.274 4.589 7.453 1.00 0.00 H \r\n< HETATM 90 C1 Gal A 7 7.042 7.550 8.223 1.00 0.00 C \r\n< HETATM 91 C2 Gal A 7 7.439 6.623 9.400 1.00 0.00 C \r\n< HETATM 92 C3 Gal A 7 6.730 5.277 9.235 1.00 0.00 C \r\n< HETATM 93 C4 Gal A 7 5.224 5.547 9.244 1.00 0.00 C \r\n< HETATM 94 O4 Gal A 7 4.859 6.153 10.476 1.00 0.00 O \r\n< HETATM 95 C5 Gal A 7 4.905 6.485 8.079 1.00 0.00 C \r\n< HETATM 96 O5 Gal A 7 5.626 7.735 8.220 1.00 0.00 O \r\n< HETATM 97 O3 Gal A 7 7.082 4.404 10.312 1.00 0.00 O \r\n< HETATM 98 C6 Gal A 7 3.426 6.790 8.035 1.00 0.00 C \r\n< HETATM 99 O6 Gal A 7 3.118 7.660 6.956 1.00 0.00 O \r\n< HETATM 100 N2 Gal A 7 8.874 6.411 9.370 1.00 0.00 N \r\n< HETATM 101 CN2 Gal A 7 9.559 6.791 10.422 1.00 0.00 C \r\n< HETATM 102 CAN2 Gal A 7 11.043 6.613 10.481 1.00 0.00 C \r\n< HETATM 103 OCN2 Gal A 7 8.956 7.320 11.360 1.00 0.00 O \r\n< HETATM 104 H1 Gal A 7 7.553 8.519 8.325 1.00 0.00 H \r\n< HETATM 105 H2 Gal A 7 7.134 7.095 10.346 1.00 0.00 H \r\n< HETATM 106 H3 Gal A 7 7.038 4.825 8.281 1.00 0.00 H \r\n< HETATM 107 H4 Gal A 7 4.689 4.593 9.127 1.00 0.00 H \r\n< HETATM 108 H5 Gal A 7 5.202 6.001 7.137 1.00 0.00 H \r\n< HETATM 109 HO3 Gal A 7 8.051 4.261 10.313 1.00 0.00 H \r\n< HETATM 110 1H6 Gal A 7 3.132 7.272 8.978 1.00 0.00 H \r\n< HETATM 111 2H6 Gal A 7 2.871 5.849 7.905 1.00 0.00 H \r\n< HETATM 112 HO6 Gal A 7 3.609 8.501 7.063 1.00 0.00 H \r\n< HETATM 113 HN2 Gal A 7 9.314 6.001 8.584 1.00 0.00 H \r\n< HETATM 114 1HC2 Gal A 7 11.467 6.726 9.473 1.00 0.00 H \r\n< HETATM 115 2HC2 Gal A 7 11.278 5.594 10.820 1.00 0.00 H \r\n< HETATM 116 3HC2 Gal A 7 11.470 7.323 11.204 1.00 0.00 H \r\n< HETATM 117 C1 Gal A 8 4.740 5.099 11.537 1.00 0.00 C \r\n< HETATM 118 C2 Gal A 8 4.921 3.699 10.897 1.00 0.00 C \r\n< HETATM 119 C3 Gal A 8 3.834 3.490 9.840 1.00 0.00 C \r\n< HETATM 120 C4 Gal A 8 2.480 3.592 10.546 1.00 0.00 C \r\n< HETATM 121 O4 Gal A 8 2.393 2.592 11.550 1.00 0.00 O \r\n< HETATM 122 C5 Gal A 8 2.378 4.983 11.175 1.00 0.00 C \r\n< HETATM 123 O5 Gal A 8 3.446 5.186 12.134 1.00 0.00 O \r\n< HETATM 124 O3 Gal A 8 3.981 2.203 9.236 1.00 0.00 O \r\n< HETATM 125 C6 Gal A 8 1.057 5.144 11.889 1.00 0.00 C \r\n< HETATM 126 O6 Gal A 8 0.951 6.432 12.477 1.00 0.00 O \r\n< HETATM 127 N2 Gal A 8 6.222 3.635 10.261 1.00 0.00 N \r\n< HETATM 128 CN2 Gal A 8 7.081 2.765 10.736 1.00 0.00 C \r\n< HETATM 129 CAN2 Gal A 8 6.705 1.837 11.847 1.00 0.00 C \r\n< HETATM 130 OCN2 Gal A 8 8.207 2.713 10.233 1.00 0.00 O \r\n< HETATM 131 H1 Gal A 8 5.521 5.265 12.294 1.00 0.00 H \r\n< HETATM 132 H2 Gal A 8 4.832 2.933 11.682 1.00 0.00 H \r\n< HETATM 133 H3 Gal A 8 3.930 4.269 9.070 1.00 0.00 H \r\n< HETATM 134 H4 Gal A 8 1.679 3.445 9.806 1.00 0.00 H \r\n< HETATM 135 H5 Gal A 8 2.456 5.741 10.382 1.00 0.00 H \r\n< HETATM 136 HO3 Gal A 8 3.904 1.508 9.923 1.00 0.00 H \r\n< HETATM 137 1H6 Gal A 8 0.982 4.383 12.679 1.00 0.00 H \r\n< HETATM 138 2H6 Gal A 8 0.240 5.015 11.164 1.00 0.00 H \r\n< HETATM 139 HO6 Gal A 8 1.676 6.556 13.125 1.00 0.00 H \r\n< HETATM 140 HN2 Gal A 8 6.450 4.229 9.503 1.00 0.00 H \r\n< HETATM 141 1HC2 Gal A 8 5.641 1.575 11.762 1.00 0.00 H \r\n< HETATM 142 2HC2 Gal A 8 6.838 2.346 12.812 1.00 0.00 H \r\n< HETATM 143 3HC2 Gal A 8 7.363 0.957 11.829 1.00 0.00 H \r\n< HETATM 144 C1 Gal A 9 1.992 1.289 10.926 1.00 0.00 C \r\n< HETATM 145 C2 Gal A 9 1.346 1.555 9.542 1.00 0.00 C \r\n< HETATM 146 C3 Gal A 9 0.111 2.438 9.730 1.00 0.00 C \r\n< HETATM 147 C4 Gal A 9 -0.859 1.685 10.643 1.00 0.00 C \r\n< HETATM 148 O4 Gal A 9 -1.219 0.452 10.037 1.00 0.00 O \r\n< HETATM 149 C5 Gal A 9 -0.153 1.432 11.977 1.00 0.00 C \r\n< HETATM 150 O5 Gal A 9 1.044 0.639 11.775 1.00 0.00 O \r\n< HETATM 151 O3 Gal A 9 -0.502 2.698 8.465 1.00 0.00 O \r\n< HETATM 152 C6 Gal A 9 -1.064 0.688 12.924 1.00 0.00 C \r\n< HETATM 153 O6 Gal A 9 -0.419 0.448 14.166 1.00 0.00 O \r\n< HETATM 154 N2 Gal A 9 2.303 2.248 8.701 1.00 0.00 N \r\n< HETATM 155 CN2 Gal A 9 2.657 1.659 7.583 1.00 0.00 C \r\n< HETATM 156 CAN2 Gal A 9 2.091 0.329 7.198 1.00 0.00 C \r\n< HETATM 157 OCN2 Gal A 9 3.456 2.236 6.841 1.00 0.00 O \r\n< HETATM 158 H1 Gal A 9 2.886 0.660 10.803 1.00 0.00 H \r\n< HETATM 159 H2 Gal A 9 1.055 0.594 9.092 1.00 0.00 H \r\n< HETATM 160 H3 Gal A 9 0.418 3.389 10.190 1.00 0.00 H \r\n< HETATM 161 H4 Gal A 9 -1.758 2.300 10.795 1.00 0.00 H \r\n< HETATM 162 H5 Gal A 9 0.124 2.398 12.424 1.00 0.00 H \r\n< HETATM 163 1H6 Gal A 9 -1.341 -0.276 12.472 1.00 0.00 H \r\n< HETATM 164 2H6 Gal A 9 -1.966 1.292 13.101 1.00 0.00 H \r\n< HETATM 165 HO6 Gal A 9 0.386 -0.090 14.018 1.00 0.00 H \r\n< HETATM 166 HN2 Gal A 9 2.675 3.126 8.966 1.00 0.00 H \r\n< HETATM 167 1HC2 Gal A 9 1.057 0.251 7.562 1.00 0.00 H \r\n< HETATM 168 2HC2 Gal A 9 2.667 -0.470 7.686 1.00 0.00 H \r\n< HETATM 169 3HC2 Gal A 9 2.170 0.197 6.110 1.00 0.00 H \r\n< HETATM 170 C1 Gal A 10 -2.049 0.718 8.816 1.00 0.00 C \r\n< HETATM 171 C2 Gal A 10 -2.392 2.228 8.742 1.00 0.00 C \r\n< HETATM 172 C3 Gal A 10 -3.176 2.623 9.995 1.00 0.00 C \r\n< HETATM 173 C4 Gal A 10 -4.453 1.781 10.023 1.00 0.00 C \r\n< HETATM 174 O4 Gal A 10 -5.219 2.041 8.856 1.00 0.00 O \r\n< HETATM 175 C5 Gal A 10 -4.046 0.306 10.069 1.00 0.00 C \r\n< HETATM 176 O5 Gal A 10 -3.257 -0.039 8.902 1.00 0.00 O \r\n< HETATM 177 O3 Gal A 10 -3.503 4.014 9.948 1.00 0.00 O \r\n< HETATM 178 C6 Gal A 10 -5.268 -0.579 10.099 1.00 0.00 C \r\n< HETATM 179 O6 Gal A 10 -4.902 -1.951 10.142 1.00 0.00 O \r\n< HETATM 180 N2 Gal A 10 -1.158 2.989 8.693 1.00 0.00 N \r\n< HETATM 181 CN2 Gal A 10 -0.893 3.633 7.581 1.00 0.00 C \r\n< HETATM 182 CAN2 Gal A 10 0.368 4.424 7.430 1.00 0.00 C \r\n< HETATM 183 OCN2 Gal A 10 -1.698 3.557 6.650 1.00 0.00 O \r\n< HETATM 184 H1 Gal A 10 -1.478 0.423 7.924 1.00 0.00 H \r\n< HETATM 185 H2 Gal A 10 -3.000 2.413 7.844 1.00 0.00 H \r\n< HETATM 186 H3 Gal A 10 -2.558 2.422 10.882 1.00 0.00 H \r\n< HETATM 187 H4 Gal A 10 -5.037 2.046 10.917 1.00 0.00 H \r\n< HETATM 188 H5 Gal A 10 -3.448 0.128 10.975 1.00 0.00 H \r\n< HETATM 189 HO3 Gal A 10 -4.049 4.196 9.154 1.00 0.00 H \r\n< HETATM 190 1H6 Gal A 10 -5.865 -0.397 9.193 1.00 0.00 H \r\n< HETATM 191 2H6 Gal A 10 -5.862 -0.340 10.993 1.00 0.00 H \r\n< HETATM 192 HO6 Gal A 10 -4.373 -2.173 9.348 1.00 0.00 H \r\n< HETATM 193 HN2 Gal A 10 -0.542 3.015 9.468 1.00 0.00 H \r\n< HETATM 194 1HC2 Gal A 10 1.176 3.939 7.996 1.00 0.00 H \r\n< HETATM 195 2HC2 Gal A 10 0.227 5.426 7.860 1.00 0.00 H \r\n< HETATM 196 3HC2 Gal A 10 0.604 4.537 6.363 1.00 0.00 H \r\n< HETATM 197 C1 Gal A 11 -5.990 3.315 9.037 1.00 0.00 C \r\n< HETATM 198 C2 Gal A 11 -6.125 3.627 10.549 1.00 0.00 C \r\n< HETATM 199 C3 Gal A 11 -6.864 2.475 11.232 1.00 0.00 C \r\n< HETATM 200 C4 Gal A 11 -8.243 2.362 10.579 1.00 0.00 C \r\n< HETATM 201 O4 Gal A 11 -8.952 3.580 10.755 1.00 0.00 O \r\n< HETATM 202 C5 Gal A 11 -8.039 2.081 9.089 1.00 0.00 C \r\n< HETATM 203 O5 Gal A 11 -7.290 3.155 8.467 1.00 0.00 O \r\n< HETATM 204 O3 Gal A 11 -7.000 2.742 12.631 1.00 0.00 O \r\n< HETATM 205 C6 Gal A 11 -9.370 1.958 8.387 1.00 0.00 C \r\n< HETATM 206 O6 Gal A 11 -9.193 1.696 7.003 1.00 0.00 O \r\n< HETATM 207 N2 Gal A 11 -4.799 3.750 11.125 1.00 0.00 N \r\n< HETATM 208 CN2 Gal A 11 -4.502 4.884 11.713 1.00 0.00 C \r\n< HETATM 209 CAN2 Gal A 11 -5.496 6.000 11.785 1.00 0.00 C \r\n< HETATM 210 OCN2 Gal A 11 -3.386 5.008 12.226 1.00 0.00 O \r\n< HETATM 211 H1 Gal A 11 -5.453 4.133 8.536 1.00 0.00 H \r\n< HETATM 212 H2 Gal A 11 -6.691 4.562 10.673 1.00 0.00 H \r\n< HETATM 213 H3 Gal A 11 -6.290 1.548 11.091 1.00 0.00 H \r\n< HETATM 214 H4 Gal A 11 -8.797 1.539 11.053 1.00 0.00 H \r\n< HETATM 215 HO4 Gal A 11 -9.778 3.408 11.254 1.00 0.00 H \r\n< HETATM 216 H5 Gal A 11 -7.482 1.139 8.976 1.00 0.00 H \r\n< HETATM 217 HO3 Gal A 11 -7.508 3.571 12.758 1.00 0.00 H \r\n< HETATM 218 1H6 Gal A 11 -9.925 2.901 8.505 1.00 0.00 H \r\n< HETATM 219 2H6 Gal A 11 -9.938 1.130 8.837 1.00 0.00 H \r\n< HETATM 220 HO6 Gal A 11 -8.688 2.430 6.593 1.00 0.00 H \r\n< HETATM 221 HN2 Gal A 11 -4.147 3.007 11.070 1.00 0.00 H \r\n< HETATM 222 1HC2 Gal A 11 -6.510 5.583 11.866 1.00 0.00 H \r\n< HETATM 223 2HC2 Gal A 11 -5.459 6.586 10.856 1.00 0.00 H \r\n< HETATM 224 3HC2 Gal A 11 -5.241 6.665 12.622 1.00 0.00 H \r\n---\r\n> HETATM 58 C1 Bac A 6 9.686 3.997 6.285 1.00 0.00 C \r\n> HETATM 59 C2 Bac A 6 9.037 5.369 5.971 1.00 0.00 C \r\n> HETATM 60 C3 Bac A 6 8.350 5.895 7.233 1.00 0.00 C \r\n> HETATM 61 O3 Bac A 6 7.743 7.162 6.968 1.00 0.00 O \r\n> HETATM 62 C4 Bac A 6 7.285 4.873 7.637 1.00 0.00 C \r\n> HETATM 63 C5 Bac A 6 7.986 3.540 7.906 1.00 0.00 C \r\n> HETATM 64 O5 Bac A 6 8.677 3.082 6.717 1.00 0.00 O \r\n> HETATM 65 N2 Bac A 6 10.111 6.348 5.527 1.00 0.00 N \r\n> HETATM 66 N4 Bac A 6 6.572 5.353 8.891 1.00 0.00 N \r\n> HETATM 67 C6 Bac A 6 6.983 2.487 8.311 1.00 0.00 C \r\n> HETATM 68 CN2 Bac A 6 10.261 7.440 6.239 1.00 0.00 C \r\n> HETATM 69 CAN2 Bac A 6 11.298 8.457 5.882 1.00 0.00 C \r\n> HETATM 70 OCN2 Bac A 6 9.513 7.622 7.203 1.00 0.00 O \r\n> HETATM 71 CN4 Bac A 6 6.917 6.525 9.368 1.00 0.00 C \r\n> HETATM 72 CAN4 Bac A 6 6.305 7.058 10.625 1.00 0.00 C \r\n> HETATM 73 OCN4 Bac A 6 7.777 7.176 8.768 1.00 0.00 O \r\n> HETATM 74 H1 Bac A 6 10.434 4.114 7.083 1.00 0.00 H \r\n> HETATM 75 H2 Bac A 6 8.297 5.240 5.168 1.00 0.00 H \r\n> HETATM 76 H3 Bac A 6 9.101 6.008 8.029 1.00 0.00 H \r\n> HETATM 77 H4 Bac A 6 6.561 4.768 6.816 1.00 0.00 H \r\n> HETATM 78 H5 Bac A 6 8.715 3.677 8.718 1.00 0.00 H \r\n> HETATM 79 HN2 Bac A 6 10.672 6.166 4.731 1.00 0.00 H \r\n> HETATM 80 HN4 Bac A 6 5.875 4.800 9.327 1.00 0.00 H \r\n> HETATM 81 1H6 Bac A 6 6.254 2.355 7.497 1.00 0.00 H \r\n> HETATM 82 2H6 Bac A 6 6.468 2.816 9.225 1.00 0.00 H \r\n> HETATM 83 3H6 Bac A 6 7.512 1.541 8.497 1.00 0.00 H \r\n> HETATM 84 1HC2 Bac A 6 11.423 8.487 4.791 1.00 0.00 H \r\n> HETATM 85 2HC2 Bac A 6 12.265 8.162 6.312 1.00 0.00 H \r\n> HETATM 86 3HC2 Bac A 6 11.016 9.432 6.304 1.00 0.00 H \r\n> HETATM 87 1HC4 Bac A 6 6.084 6.225 11.307 1.00 0.00 H \r\n> HETATM 88 2HC4 Bac A 6 5.349 7.546 10.389 1.00 0.00 H \r\n> HETATM 89 3HC4 Bac A 6 6.974 7.807 11.070 1.00 0.00 H \r\n> HETATM 90 C1 Gal A 7 7.281 7.776 8.256 1.00 0.00 C \r\n> HETATM 91 C2 Gal A 7 7.404 6.736 9.398 1.00 0.00 C \r\n> HETATM 92 C3 Gal A 7 6.534 5.523 9.063 1.00 0.00 C \r\n> HETATM 93 C4 Gal A 7 5.091 6.013 8.934 1.00 0.00 C \r\n> HETATM 94 O4 Gal A 7 4.677 6.597 10.160 1.00 0.00 O \r\n> HETATM 95 C5 Gal A 7 5.044 7.053 7.812 1.00 0.00 C \r\n> HETATM 96 O5 Gal A 7 5.915 8.171 8.118 1.00 0.00 O \r\n> HETATM 97 O3 Gal A 7 6.632 4.548 10.105 1.00 0.00 O \r\n> HETATM 98 C6 Gal A 7 3.639 7.577 7.635 1.00 0.00 C \r\n> HETATM 99 O6 Gal A 7 3.583 8.542 6.596 1.00 0.00 O \r\n> HETATM 100 N2 Gal A 7 8.787 6.314 9.504 1.00 0.00 N \r\n> HETATM 101 CN2 Gal A 7 9.395 6.528 10.647 1.00 0.00 C \r\n> HETATM 102 CAN2 Gal A 7 10.822 6.127 10.848 1.00 0.00 C \r\n> HETATM 103 OCN2 Gal A 7 8.771 7.089 11.551 1.00 0.00 O \r\n> HETATM 104 H1 Gal A 7 7.908 8.651 8.481 1.00 0.00 H \r\n> HETATM 105 H2 Gal A 7 7.063 7.194 10.338 1.00 0.00 H \r\n> HETATM 106 H3 Gal A 7 6.881 5.083 8.117 1.00 0.00 H \r\n> HETATM 107 H4 Gal A 7 4.442 5.158 8.693 1.00 0.00 H \r\n> HETATM 108 H5 Gal A 7 5.375 6.582 6.874 1.00 0.00 H \r\n> HETATM 109 HO3 Gal A 7 7.565 4.260 10.197 1.00 0.00 H \r\n> HETATM 110 1H6 Gal A 7 3.310 8.044 8.575 1.00 0.00 H \r\n> HETATM 111 2H6 Gal A 7 2.973 6.739 7.380 1.00 0.00 H \r\n> HETATM 112 HO6 Gal A 7 4.173 9.294 6.815 1.00 0.00 H \r\n> HETATM 113 HN2 Gal A 7 9.252 5.887 8.741 1.00 0.00 H \r\n> HETATM 114 1HC2 Gal A 7 11.370 6.230 9.901 1.00 0.00 H \r\n> HETATM 115 2HC2 Gal A 7 10.869 5.067 11.136 1.00 0.00 H \r\n> HETATM 116 3HC2 Gal A 7 11.261 6.724 11.660 1.00 0.00 H \r\n> HETATM 117 C1 Gal A 8 4.150 5.528 11.071 1.00 0.00 C \r\n> HETATM 118 C2 Gal A 8 4.074 4.184 10.302 1.00 0.00 C \r\n> HETATM 119 C3 Gal A 8 3.137 4.348 9.104 1.00 0.00 C \r\n> HETATM 120 C4 Gal A 8 1.761 4.738 9.647 1.00 0.00 C \r\n> HETATM 121 O4 Gal A 8 1.286 3.718 10.512 1.00 0.00 O \r\n> HETATM 122 C5 Gal A 8 1.911 6.054 10.414 1.00 0.00 C \r\n> HETATM 123 O5 Gal A 8 2.843 5.897 11.513 1.00 0.00 O \r\n> HETATM 124 O3 Gal A 8 3.052 3.119 8.379 1.00 0.00 O \r\n> HETATM 125 C6 Gal A 8 0.579 6.492 10.976 1.00 0.00 C \r\n> HETATM 126 O6 Gal A 8 0.706 7.712 11.691 1.00 0.00 O \r\n> HETATM 127 N2 Gal A 8 5.400 3.839 9.826 1.00 0.00 N \r\n> HETATM 128 CN2 Gal A 8 5.943 2.744 10.303 1.00 0.00 C \r\n> HETATM 129 CAN2 Gal A 8 5.193 1.857 11.245 1.00 0.00 C \r\n> HETATM 130 OCN2 Gal A 8 7.085 2.447 9.941 1.00 0.00 O \r\n> HETATM 131 H1 Gal A 8 4.828 5.425 11.932 1.00 0.00 H \r\n> HETATM 132 H2 Gal A 8 3.688 3.407 10.978 1.00 0.00 H \r\n> HETATM 133 H3 Gal A 8 3.532 5.135 8.445 1.00 0.00 H \r\n> HETATM 134 H4 Gal A 8 1.066 4.863 8.803 1.00 0.00 H \r\n> HETATM 135 H5 Gal A 8 2.286 6.827 9.728 1.00 0.00 H \r\n> HETATM 136 HO3 Gal A 8 2.708 2.415 8.967 1.00 0.00 H \r\n> HETATM 137 1H6 Gal A 8 0.205 5.715 11.658 1.00 0.00 H \r\n> HETATM 138 2H6 Gal A 8 -0.129 6.637 10.147 1.00 0.00 H \r\n> HETATM 139 HO6 Gal A 8 1.336 7.593 12.432 1.00 0.00 H \r\n> HETATM 140 HN2 Gal A 8 5.873 4.411 9.171 1.00 0.00 H \r\n> HETATM 141 1HC2 Gal A 8 4.122 1.882 10.999 1.00 0.00 H \r\n> HETATM 142 2HC2 Gal A 8 5.299 2.238 12.271 1.00 0.00 H \r\n> HETATM 143 3HC2 Gal A 8 5.614 0.843 11.209 1.00 0.00 H \r\n> HETATM 144 C1 Gal A 9 0.777 2.566 9.696 1.00 0.00 C \r\n> HETATM 145 C2 Gal A 9 0.475 3.047 8.254 1.00 0.00 C \r\n> HETATM 146 C3 Gal A 9 -0.585 4.149 8.308 1.00 0.00 C \r\n> HETATM 147 C4 Gal A 9 -1.838 3.551 8.950 1.00 0.00 C \r\n> HETATM 148 O4 Gal A 9 -2.297 2.459 8.167 1.00 0.00 O \r\n> HETATM 149 C5 Gal A 9 -1.466 3.074 10.356 1.00 0.00 C \r\n> HETATM 150 O5 Gal A 9 -0.423 2.069 10.292 1.00 0.00 O \r\n> HETATM 151 O3 Gal A 9 -0.879 4.609 6.986 1.00 0.00 O \r\n> HETATM 152 C6 Gal A 9 -2.667 2.471 11.044 1.00 0.00 C \r\n> HETATM 153 O6 Gal A 9 -2.334 2.024 12.350 1.00 0.00 O \r\n> HETATM 154 N2 Gal A 9 1.690 3.584 7.673 1.00 0.00 N \r\n> HETATM 155 CN2 Gal A 9 2.134 3.017 6.575 1.00 0.00 C \r\n> HETATM 156 CAN2 Gal A 9 3.376 3.508 5.901 1.00 0.00 C \r\n> HETATM 157 OCN2 Gal A 9 1.514 2.053 6.118 1.00 0.00 O \r\n> HETATM 158 H1 Gal A 9 1.544 1.778 9.671 1.00 0.00 H \r\n> HETATM 159 H2 Gal A 9 0.103 2.197 7.663 1.00 0.00 H \r\n> HETATM 160 H3 Gal A 9 -0.201 4.986 8.910 1.00 0.00 H \r\n> HETATM 161 H4 Gal A 9 -2.618 4.325 9.001 1.00 0.00 H \r\n> HETATM 162 H5 Gal A 9 -1.106 3.932 10.942 1.00 0.00 H \r\n> HETATM 163 1H6 Gal A 9 -3.026 1.615 10.454 1.00 0.00 H \r\n> HETATM 164 2H6 Gal A 9 -3.458 3.233 11.118 1.00 0.00 H \r\n> HETATM 165 HO6 Gal A 9 -1.631 1.345 12.294 1.00 0.00 H \r\n> HETATM 166 HN2 Gal A 9 2.166 4.345 8.092 1.00 0.00 H \r\n> HETATM 167 1HC2 Gal A 9 4.082 3.878 6.657 1.00 0.00 H \r\n> HETATM 168 2HC2 Gal A 9 3.128 4.354 5.245 1.00 0.00 H \r\n> HETATM 169 3HC2 Gal A 9 3.799 2.704 5.282 1.00 0.00 H \r\n> HETATM 170 C1 Gal A 10 -2.821 2.968 6.857 1.00 0.00 C \r\n> HETATM 171 C2 Gal A 10 -2.819 4.518 6.866 1.00 0.00 C \r\n> HETATM 172 C3 Gal A 10 -3.713 5.011 8.005 1.00 0.00 C \r\n> HETATM 173 C4 Gal A 10 -5.123 4.475 7.749 1.00 0.00 C \r\n> HETATM 174 O4 Gal A 10 -5.596 4.961 6.502 1.00 0.00 O \r\n> HETATM 175 C5 Gal A 10 -5.050 2.947 7.727 1.00 0.00 C \r\n> HETATM 176 O5 Gal A 10 -4.157 2.496 6.677 1.00 0.00 O \r\n> HETATM 177 O3 Gal A 10 -3.726 6.441 8.033 1.00 0.00 O \r\n> HETATM 178 C6 Gal A 10 -6.417 2.356 7.476 1.00 0.00 C \r\n> HETATM 179 O6 Gal A 10 -6.362 0.937 7.453 1.00 0.00 O \r\n> HETATM 180 N2 Gal A 10 -1.464 4.986 7.088 1.00 0.00 N \r\n> HETATM 181 CN2 Gal A 10 -0.875 5.611 6.096 1.00 0.00 C \r\n> HETATM 182 CAN2 Gal A 10 0.529 6.112 6.226 1.00 0.00 C \r\n> HETATM 183 OCN2 Gal A 10 -1.496 5.761 5.041 1.00 0.00 O \r\n> HETATM 184 H1 Gal A 10 -2.175 2.601 6.046 1.00 0.00 H \r\n> HETATM 185 H2 Gal A 10 -3.204 4.882 5.902 1.00 0.00 H \r\n> HETATM 186 H3 Gal A 10 -3.320 4.630 8.959 1.00 0.00 H \r\n> HETATM 187 H4 Gal A 10 -5.788 4.816 8.556 1.00 0.00 H \r\n> HETATM 188 H5 Gal A 10 -4.675 2.592 8.698 1.00 0.00 H \r\n> HETATM 189 HO3 Gal A 10 -4.070 6.781 7.181 1.00 0.00 H \r\n> HETATM 190 1H6 Gal A 10 -6.790 2.715 6.506 1.00 0.00 H \r\n> HETATM 191 2H6 Gal A 10 -7.097 2.674 8.281 1.00 0.00 H \r\n> HETATM 192 HO6 Gal A 10 -5.758 0.645 6.739 1.00 0.00 H \r\n> HETATM 193 HN2 Gal A 10 -1.005 4.834 7.951 1.00 0.00 H \r\n> HETATM 194 1HC2 Gal A 10 1.103 5.434 6.873 1.00 0.00 H \r\n> HETATM 195 2HC2 Gal A 10 0.524 7.097 6.713 1.00 0.00 H \r\n> HETATM 196 3HC2 Gal A 10 0.973 6.224 5.227 1.00 0.00 H \r\n> HETATM 197 C1 Gal A 11 -5.995 6.400 6.644 1.00 0.00 C \r\n> HETATM 198 C2 Gal A 11 -6.441 6.671 8.104 1.00 0.00 C \r\n> HETATM 199 C3 Gal A 11 -7.632 5.770 8.436 1.00 0.00 C \r\n> HETATM 200 C4 Gal A 11 -8.756 6.112 7.456 1.00 0.00 C \r\n> HETATM 201 O4 Gal A 11 -9.112 7.478 7.602 1.00 0.00 O \r\n> HETATM 202 C5 Gal A 11 -8.243 5.848 6.038 1.00 0.00 C \r\n> HETATM 203 O5 Gal A 11 -7.082 6.670 5.758 1.00 0.00 O \r\n> HETATM 204 O3 Gal A 11 -8.062 6.002 9.780 1.00 0.00 O \r\n> HETATM 205 C6 Gal A 11 -9.312 6.169 5.021 1.00 0.00 C \r\n> HETATM 206 O6 Gal A 11 -8.847 5.928 3.701 1.00 0.00 O \r\n> HETATM 207 N2 Gal A 11 -5.344 6.357 8.998 1.00 0.00 N \r\n> HETATM 208 CN2 Gal A 11 -4.905 7.321 9.772 1.00 0.00 C \r\n> HETATM 209 CAN2 Gal A 11 -5.522 8.683 9.733 1.00 0.00 C \r\n> HETATM 210 OCN2 Gal A 11 -3.981 7.076 10.553 1.00 0.00 O \r\n> HETATM 211 H1 Gal A 11 -5.134 7.037 6.396 1.00 0.00 H \r\n> HETATM 212 H2 Gal A 11 -6.732 7.727 8.199 1.00 0.00 H \r\n> HETATM 213 H3 Gal A 11 -7.327 4.718 8.326 1.00 0.00 H \r\n> HETATM 214 H4 Gal A 11 -9.627 5.476 7.673 1.00 0.00 H \r\n> HETATM 215 HO4 Gal A 11 -10.056 7.545 7.857 1.00 0.00 H \r\n> HETATM 216 H5 Gal A 11 -7.966 4.788 5.949 1.00 0.00 H \r\n> HETATM 217 HO3 Gal A 11 -8.329 6.940 9.880 1.00 0.00 H \r\n> HETATM 218 1H6 Gal A 11 -9.588 7.230 5.115 1.00 0.00 H \r\n> HETATM 219 2H6 Gal A 11 -10.190 5.535 5.212 1.00 0.00 H \r\n> HETATM 220 HO6 Gal A 11 -8.065 6.491 3.522 1.00 0.00 H \r\n> HETATM 221 HN2 Gal A 11 -4.941 5.453 9.017 1.00 0.00 H \r\n> HETATM 222 1HC2 Gal A 11 -6.595 8.594 9.513 1.00 0.00 H \r\n> HETATM 223 2HC2 Gal A 11 -5.071 9.267 8.918 1.00 0.00 H \r\n> HETATM 224 3HC2 Gal A 11 -5.324 9.204 10.681 1.00 0.00 H \r\n249,270c249,270\r\n< HETATM 226 C1 Glc A 12 -1.311 3.958 8.547 1.00 0.00 C \r\n< HETATM 227 C2 Glc A 12 -1.028 4.668 9.896 1.00 0.00 C \r\n< HETATM 228 C3 Glc A 12 -1.858 5.951 9.967 1.00 0.00 C \r\n< HETATM 229 C4 Glc A 12 -1.437 6.837 8.793 1.00 0.00 C \r\n< HETATM 230 O4 Glc A 12 -2.184 8.044 8.818 1.00 0.00 O \r\n< HETATM 231 C5 Glc A 12 -1.717 6.070 7.498 1.00 0.00 C \r\n< HETATM 232 O5 Glc A 12 -0.965 4.831 7.470 1.00 0.00 O \r\n< HETATM 233 O2 Glc A 12 -1.384 3.807 10.967 1.00 0.00 O \r\n< HETATM 234 O3 Glc A 12 -1.612 6.624 11.205 1.00 0.00 O \r\n< HETATM 235 C6 Glc A 12 -1.321 6.897 6.298 1.00 0.00 C \r\n< HETATM 236 O6 Glc A 12 -2.049 8.115 6.257 1.00 0.00 O \r\n< HETATM 237 H1 Glc A 12 -2.379 3.704 8.479 1.00 0.00 H \r\n< HETATM 238 H2 Glc A 12 0.044 4.910 9.955 1.00 0.00 H \r\n< HETATM 239 H3 Glc A 12 -2.924 5.692 9.896 1.00 0.00 H \r\n< HETATM 240 H4 Glc A 12 -0.364 7.063 8.881 1.00 0.00 H \r\n< HETATM 241 HO4 Glc A 12 -2.797 8.033 9.583 1.00 0.00 H \r\n< HETATM 242 H5 Glc A 12 -2.792 5.843 7.442 1.00 0.00 H \r\n< HETATM 243 HO2 Glc A 12 -1.205 4.256 11.820 1.00 0.00 H \r\n< HETATM 244 HO3 Glc A 12 -1.861 6.038 11.950 1.00 0.00 H \r\n< HETATM 245 1H6 Glc A 12 -1.532 6.324 5.383 1.00 0.00 H \r\n< HETATM 246 2H6 Glc A 12 -0.246 7.124 6.359 1.00 0.00 H \r\n< HETATM 247 HO6 Glc A 12 -1.775 8.633 5.471 1.00 0.00 H \r\n---\r\n> HETATM 226 C1 Glc A 12 -1.418 6.008 7.049 1.00 0.00 C \r\n> HETATM 227 C2 Glc A 12 -1.170 6.595 8.462 1.00 0.00 C \r\n> HETATM 228 C3 Glc A 12 -1.723 8.020 8.514 1.00 0.00 C \r\n> HETATM 229 C4 Glc A 12 -0.985 8.839 7.452 1.00 0.00 C \r\n> HETATM 230 O4 Glc A 12 -1.468 10.174 7.463 1.00 0.00 O \r\n> HETATM 231 C5 Glc A 12 -1.249 8.193 6.090 1.00 0.00 C \r\n> HETATM 232 O5 Glc A 12 -0.768 6.826 6.075 1.00 0.00 O \r\n> HETATM 233 O2 Glc A 12 -1.828 5.791 9.431 1.00 0.00 O \r\n> HETATM 234 O3 Glc A 12 -1.506 8.583 9.810 1.00 0.00 O \r\n> HETATM 235 C6 Glc A 12 -0.543 8.960 4.997 1.00 0.00 C \r\n> HETATM 236 O6 Glc A 12 -0.996 10.305 4.944 1.00 0.00 O \r\n> HETATM 237 H1 Glc A 12 -2.498 5.986 6.841 1.00 0.00 H \r\n> HETATM 238 H2 Glc A 12 -0.088 6.605 8.661 1.00 0.00 H \r\n> HETATM 239 H3 Glc A 12 -2.803 7.993 8.302 1.00 0.00 H \r\n> HETATM 240 H4 Glc A 12 0.091 8.831 7.679 1.00 0.00 H \r\n> HETATM 241 HO4 Glc A 12 -2.163 10.265 8.148 1.00 0.00 H \r\n> HETATM 242 H5 Glc A 12 -2.331 8.198 5.895 1.00 0.00 H \r\n> HETATM 243 HO2 Glc A 12 -1.671 6.162 10.324 1.00 0.00 H \r\n> HETATM 244 HO3 Glc A 12 -1.961 8.036 10.484 1.00 0.00 H \r\n> HETATM 245 1H6 Glc A 12 -0.749 8.476 4.030 1.00 0.00 H \r\n> HETATM 246 2H6 Glc A 12 0.538 8.955 5.196 1.00 0.00 H \r\n> HETATM 247 HO6 Glc A 12 -0.525 10.781 4.229 1.00 0.00 H \r\n468,480c468,480\r\n< pose -99.1238 5745.48 113.508 1.10562 61.0462 8.22271 119.891 -2.47287 2.65922 0 -0.60562 0 -0.73811 -0.01807 0 0.25152 3.72065 -0.1977 0 -1.12633 32.0091 6.80299 5990.41\r\n< ASP_1 -2.2358 0.20159 2.60184 0.00556 0.02305 0.53875 0 -0.10482 -1.45875 0 0 0 -0.14618 0 0 0.00819 2.58812 -0.0749 0 -2.14574 0 3.55528 3.35617\r\n< ALA_2 -2.40756 0.22585 2.5468 0.00146 2e-05 0 0 -0.21666 0.22917 0 0 0 -0.14618 0 0 0.0726 0 0.01407 0 1.32468 0 3.45645 5.1007\r\n< ASN:N-glycosylated_3 -3.37814 15.5743 3.5144 0.00581 0.02458 0.27009 0 0.13575 0.72393 0 0 0 -0.22287 0 0 0.09233 0 0.08131 0 -1.34026 0 -0.0825 15.3988\r\n< ALA_4 -1.78841 0.11186 1.56918 0.00144 0 0 0 -0.25261 0.06621 0 0 0 0 0 0 0.0784 0 0.03437 0 1.32468 0 -0.05495 1.09017\r\n< SER_5 -2.25377 0.08885 2.78236 0.00143 0 0.02371 0 -0.0944 -0.36549 0 0 0 0 0 0 0 1.13253 -0.25256 0 -0.28969 0 -0.07128 0.70169\r\n< ->3)-beta-Bacp:2-Ac:4-Ac_6 -16.1127 1376.59 17.5001 0.53449 27.4788 2.36304 58.7939 -0.01135 0.06946 0 0 0 -0.22287 0 0 0 0 0 0 0 4.14367 0 1471.13\r\n< ->4)-alpha-D-Galp:2-AcNH_7 -13.4177 1397.76 15.9144 0.03258 0.34708 1.08608 3.58347 -0.75335 1.30115 0 0 0 0 0 0 0 0 0 0 0 5.30133 0 1411.16\r\n< ->4)-alpha-D-Galp:2-AcNH_8 -15.1532 601.529 17.9103 0.15684 10.7159 0.83201 17.2529 0.24398 0.78039 0 0 0 0 0 0 0 0 0 0 0 4.96203 0 639.23\r\n< ->4)-alpha-D-Galp:->3)-branch:2-AcNH_9 -12.2613 543.592 13.379 0.16301 11.2834 0.84965 17.9315 -0.49883 0.42251 0 0 0 0 0 0 0 0 0 0 0 4.2105 0 579.072\r\n< ->4)-alpha-D-Galp:2-AcNH_10 -14.6834 1071.31 15.9939 0.03183 0.33061 1.03708 3.50143 -0.47845 0.80382 0 0 0 0 0 0 0 0 0 0 0 4.98 0 1082.83\r\n< ->4)-alpha-D-Galp:non-reducing_end:2-AcNH_11 -5.59581 95.583 7.19458 0.15868 10.8179 0.85954 17.4546 -0.1175 0.67605 0 0 0 0 -0.00903 0 0 0 0 0 0 4.1166 0 131.139\r\n< ->4)-beta-D-Glcp:non-reducing_end_12 -9.83605 642.906 12.6007 0.01249 0.02477 0.36276 1.37347 -0.32463 -0.58922 0 0 0 0 -0.00903 0 0 0 0 0 0 4.29498 0 650.816\r\n---\r\n> pose -95.6848 6114.22 105.931 1.2324 57.3147 10.5709 133.809 -2.51725 2.41373 0 -0.60562 0 -0.2924 0 0 0.25152 3.72062 -0.1977 0 -1.12633 31.3277 6.80299 6367.17\r\n> ASP_1 -2.23706 0.2016 2.60154 0.00556 0.02305 0.53875 0 -0.10481 -1.45402 0 0 0 -0.1462 0 0 0.00819 2.58809 -0.0749 0 -2.14574 0 3.55528 3.35933\r\n> ALA_2 -2.39754 0.22585 2.53431 0.00146 2e-05 0 0 -0.22533 0.23433 0 0 0 -0.1462 0 0 0.0726 0 0.01407 0 1.32468 0 3.45645 5.09471\r\n> ASN:N-glycosylated_3 -3.31646 16.1778 3.48746 0.00607 0.02999 0.27005 0 0.02112 0.58339 0 0 0 0 0 0 0.09233 0 0.08131 0 -1.34026 0 -0.0825 16.0103\r\n> ALA_4 -1.78821 0.11185 1.56787 0.00144 0 0 0 -0.25239 0.06989 0 0 0 0 0 0 0.0784 0 0.03437 0 1.32468 0 -0.05495 1.09295\r\n> SER_5 -2.25375 0.08885 2.78235 0.00143 0 0.02371 0 -0.09441 -0.36555 0 0 0 0 0 0 0 1.13253 -0.25256 0 -0.28969 0 -0.07128 0.70163\r\n> ->3)-beta-Bacp:2-Ac:4-Ac_6 -14.3502 1675.41 14.8231 0.79248 34.7638 4.4745 87.1723 0.1019 -0.29817 0 0 0 0 0 0 0 0 0 0 0 4.17719 0 1807.06\r\n> ->4)-alpha-D-Galp:2-AcNH_7 -14.2501 1587.6 15.7381 0.03258 0.34706 1.08571 3.58334 -0.80791 0.35138 0 0 0 0 0 0 0 0 0 0 0 5.06141 0 1598.74\r\n> ->4)-alpha-D-Galp:2-AcNH_8 -13.8802 551.391 15.0229 0.15579 10.615 0.83094 17.1367 0.70059 1.82704 0 0 0 0 0 0 0 0 0 0 0 4.87292 0 588.673\r\n> ->4)-alpha-D-Galp:->3)-branch:2-AcNH_9 -11.9558 578.486 12.4109 0.0325 0.34567 1.09068 3.57449 -0.68553 0.56962 0 0 0 0 0 0 0 0 0 0 0 4.21601 0 588.084\r\n> ->4)-alpha-D-Galp:2-AcNH_10 -14.2092 1035.94 16.0653 0.03179 0.32969 1.03606 3.49677 -0.48873 0.67555 0 0 0 0 0 0 0 0 0 0 0 5.05686 0 1047.94\r\n> ->4)-alpha-D-Galp:non-reducing_end:2-AcNH_11 -5.41982 80.0237 6.74564 0.15883 10.8358 0.85776 17.4716 -0.25565 0.67192 0 0 0 0 0 0 0 0 0 0 0 3.70439 0 114.794\r\n> ->4)-beta-D-Glcp:non-reducing_end_12 -9.62652 588.564 12.1518 0.01249 0.02477 0.36277 1.37347 -0.42609 -0.45167 0 0 0 0 0 0 0 0 0 0 0 4.23892 0 596.224\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycomutagenesis/output/score.sc /home/benchmark/working_dir/master:61997/glycomutagenesis/output/score.sc\r\n5c5\r\n< SCORE: 5990.414 11.024 0.000 -99.124 3.721 2.659 1.106 119.891 61.046 8.223 5745.480 113.508 -0.738 0.000 -0.018 -0.606 -2.473 0.252 -0.198 0.000 6.803 -1.126 32.009 0.000 pentakisalanine_0003\r\n---\r\n> SCORE: 6367.168 11.024 0.000 -95.685 3.721 2.414 1.232 133.809 57.315 10.571 6114.217 105.931 -0.292 0.000 0.000 -0.606 -2.517 0.252 -0.198 0.000 6.803 -1.126 31.328 0.000 pentakisalanine_0003\r\n", "state": "failed" }, "glycopeptidedocking": { "log": "", "state": "passed" }, "glycopeptidedocking_diglyco_long": { "log": "", "state": "passed" }, "glycosylation": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/glycosylation/output/N-linked/NESSIEISREAL_0001.pdb and /home/benchmark/working_dir/master:61997/glycosylation/output/N-linked/NESSIEISREAL_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/glycosylation/output/N-linked/NESSIEISREAL_0002.pdb and /home/benchmark/working_dir/master:61997/glycosylation/output/N-linked/NESSIEISREAL_0002.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/glycosylation/output/N-linked/NESSIEISREAL_0003.pdb and /home/benchmark/working_dir/master:61997/glycosylation/output/N-linked/NESSIEISREAL_0003.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/glycosylation/output/N-linked/NESSIEISREAL_0004.pdb and /home/benchmark/working_dir/master:61997/glycosylation/output/N-linked/NESSIEISREAL_0004.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/glycosylation/output/N-linked/NESSIEISREAL_0005.pdb and /home/benchmark/working_dir/master:61997/glycosylation/output/N-linked/NESSIEISREAL_0005.pdb differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycosylation/output/N-linked/NESSIEISREAL_0001.pdb /home/benchmark/working_dir/master:61997/glycosylation/output/N-linked/NESSIEISREAL_0001.pdb\r\n40c40\r\n< ATOM 15 1HD2 ASN A 1 6.432 2.133 1.504 1.00 0.00 H \r\n---\r\n> ATOM 15 2HD2 ASN A 1 5.042 1.514 2.332 1.00 0.00 H \r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycosylation/output/N-linked/NESSIEISREAL_0002.pdb /home/benchmark/working_dir/master:61997/glycosylation/output/N-linked/NESSIEISREAL_0002.pdb\r\n40c40\r\n< ATOM 15 1HD2 ASN A 1 6.432 2.133 1.504 1.00 0.00 H \r\n---\r\n> ATOM 15 2HD2 ASN A 1 5.042 1.514 2.332 1.00 0.00 H \r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycosylation/output/N-linked/NESSIEISREAL_0003.pdb /home/benchmark/working_dir/master:61997/glycosylation/output/N-linked/NESSIEISREAL_0003.pdb\r\n40c40\r\n< ATOM 15 1HD2 ASN A 1 6.432 2.133 1.504 1.00 0.00 H \r\n---\r\n> ATOM 15 2HD2 ASN A 1 5.042 1.514 2.332 1.00 0.00 H \r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycosylation/output/N-linked/NESSIEISREAL_0004.pdb /home/benchmark/working_dir/master:61997/glycosylation/output/N-linked/NESSIEISREAL_0004.pdb\r\n40c40\r\n< ATOM 15 1HD2 ASN A 1 6.432 2.133 1.504 1.00 0.00 H \r\n---\r\n> ATOM 15 2HD2 ASN A 1 5.042 1.514 2.332 1.00 0.00 H \r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/glycosylation/output/N-linked/NESSIEISREAL_0005.pdb /home/benchmark/working_dir/master:61997/glycosylation/output/N-linked/NESSIEISREAL_0005.pdb\r\n34c34\r\n< ATOM 15 1HD2 ASN A 1 6.432 2.133 1.504 1.00 0.00 H \r\n---\r\n> ATOM 15 2HD2 ASN A 1 5.042 1.514 2.332 1.00 0.00 H \r\n", "state": "failed" }, "grid_scores_features": { "log": "", "state": "passed" }, "hbnet": { "log": "", "state": "passed" }, "hbnet_asymm": { "log": "", "state": "passed" }, "hbnet_energy": { "log": "", "state": "passed" }, "hbnet_energy_rosettascripts_linear": { "log": "", "state": "passed" }, "hbnet_energy_symm": { "log": "", "state": "passed" }, "hbnet_use_input_rot": { "log": "", "state": "passed" }, "hbonds": { "log": "", "state": "passed" }, "hbonds_sp2": { "log": "", "state": "passed" }, "hbondstoresidue_selector": { "log": "", "state": "passed" }, "hbs_design": { "log": "", "state": "passed" }, "header_using_check": { "log": "", "state": "passed" }, "helical_bundle": { "log": "", "state": "passed" }, "helical_bundle_nonideal": { "log": "", "state": "passed" }, "helical_bundle_predict": { "log": "", "state": "passed" }, "helical_bundle_predict_psipred": { "log": "", "state": "passed" }, "helical_bundle_predict_psipred_with_helix_globals": { "log": "", "state": "passed" }, "helical_bundle_predict_sequence": { "log": "", "state": "passed" }, "helical_bundle_predict_skipping_residues": { "log": "", "state": "passed" }, "helix_from_sequence": { "log": "", "state": "passed" }, "hierarchical_clustering": { "log": "", "state": "passed" }, "homodimer_fnd_ref2015_memb": { "log": "", "state": "passed" }, "hotspot_graft": { "log": "", "state": "passed" }, "hotspot_hashing": { "log": "", "state": "passed" }, "hotspot_stub_constraints": { "log": "", "state": "passed" }, "hshash_utils": { "log": "", "state": "passed" }, "hts_io": { "log": "", "state": "passed" }, "hybridization": { "log": "", "state": "passed" }, "hydrate": { "log": "", "state": "passed" }, "hydrate_relax": { "log": "", "state": "passed" }, "identify_cdr_clusters": { "log": "", "state": "passed" }, "ig_dump": { "log": "", "state": "passed" }, "include_cc_check": { "log": "", "state": "passed" }, "interaction_graph_summary_metric": { "log": "", "state": "passed" }, "interface_energy": { "log": "", "state": "passed" }, "inv_kin_lig_loop_design": { "log": "", "state": "passed" }, "iphold": { "log": "", "state": "passed" }, "jd2test_PDBIO": { "log": "", "state": "passed" }, "jd2test_PDBin_mmCIFout": { "log": "", "state": "passed" }, "jd2test_PDBin_mmCIFout_extra_data_separate": { "log": "", "state": "passed" }, "jd2test_mmCIFIO": { "log": "", "state": "passed" }, "jd2test_mmCIFin_PDBout": { "log": "", "state": "passed" }, "job_definition_script_vars": { "log": "", "state": "passed" }, "jrelax": { "log": "", "state": "passed" }, "jscore": { "log": "", "state": "passed" }, "kinemage_grid_output": { "log": "", "state": "passed" }, "kinematic_looprelax": { "log": "", "state": "passed" }, "ld_converter": { "log": "", "state": "passed" }, "ligand_database_io": { "log": "", "state": "passed" }, "ligand_dock_7cpa": { "log": "", "state": "passed" }, "ligand_dock_cholesterol": { "log": "", "state": "passed" }, "ligand_dock_ensemble": { "log": "", "state": "passed" }, "ligand_dock_grid": { "log": "", "state": "passed" }, "ligand_dock_script": { "log": "", "state": "passed" }, "ligand_motif_design": { "log": "", "state": "passed" }, "ligand_motif_discovery": { "log": "", "state": "passed" }, "ligand_motif_identification": { "log": "", "state": "passed" }, "ligand_water_docking": { "log": "", "state": "passed" }, "longest_continuous_polar_segment_filter": { "log": "", "state": "passed" }, "loop_creation": { "log": "", "state": "passed" }, "loop_grower_N_term_symm": { "log": "", "state": "passed" }, "loop_hash": { "log": "", "state": "passed" }, "loop_modeling": { "log": "", "state": "passed" }, "make_and_perturb_bundle_multirepeat": { "log": "", "state": "passed" }, "make_exemplar": { "log": "", "state": "passed" }, "make_mainchain_potential": { "log": "", "state": "passed" }, "make_mainchain_potential_symm": { "log": "", "state": "passed" }, "make_mainchain_potential_symm_preproline": { "log": "", "state": "passed" }, "make_rot_lib": { "log": "", "state": "passed" }, "make_symmdef_file": { "log": "", "state": "passed" }, "match_1c2t": { "log": "", "state": "passed" }, "match_1n9l": { "log": "", "state": "passed" }, "match_6cpa": { "log": "", "state": "passed" }, "match_xml": { "log": "", "state": "passed" }, "measure_lcaa_radii": { "log": "", "state": "passed" }, "membrane_abinitio": { "log": "", "state": "passed" }, "metal_setup": { "log": "", "state": "passed" }, "metalloprotein_abrelax": { "log": "", "state": "passed" }, "metalloprotein_broker": { "log": "", "state": "passed" }, "metropolis_hastings": { "log": "", "state": "passed" }, "mf_fixbb_des": { "log": "", "state": "passed" }, "mf_fixbb_sc": { "log": "", "state": "passed" }, "mf_flexbb_sc": { "log": "", "state": "passed" }, "mg_modeler": { "log": "", "state": "passed" }, "mg_modeler_lores": { "log": "", "state": "passed" }, "mhc_epitope": { "log": "", "state": "passed" }, "mhc_epitope_nmer_preload": { "log": "", "state": "passed" }, "min_pack_min": { "log": "", "state": "passed" }, "minimize_6Dloopclose": { "log": "", "state": "passed" }, "minimize_with_elec_dens": { "log": "", "state": "passed" }, "mirror_symm": { "log": "", "state": "passed" }, "mixed_monte_carlo": { "log": "", "state": "passed" }, "mm_params": { "log": "", "state": "passed" }, "mmtfIO_score_test": { "log": "", "state": "passed" }, "molfile_to_params": { "log": "", "state": "passed" }, "molfile_to_params_polymer": { "log": "", "state": "passed" }, "motif_dna_packer_design": { "log": "", "state": "passed" }, "motif_extraction": { "log": "", "state": "passed" }, "motif_score_filter": { "log": "", "state": "passed" }, "mp_dock": { "log": "", "state": "passed" }, "mp_dock_prepack": { "log": "", "state": "passed" }, "mp_dock_setup": { "log": "", "state": "passed" }, "mp_domain_assembly": { "log": "", "state": "passed" }, "mp_domain_assembly_FtsQ": { "log": "", "state": "passed" }, "mp_find_interface": { "log": "", "state": "passed" }, "mp_interface_statistics": { "log": "", "state": "passed" }, "mp_ligand_interface": { "log": "", "state": "passed" }, "mp_loadtime": { "log": "", "state": "passed" }, "mp_mutate_relax": { "log": "", "state": "passed" }, "mp_mutate_repack": { "log": "", "state": "passed" }, "mp_quick_relax": { "log": "", "state": "passed" }, "mp_quick_relax_ref2015_memb": { "log": "", "state": "passed" }, "mp_range_relax": { "log": "", "state": "passed" }, "mp_relax": { "log": "", "state": "passed" }, "mp_score_jd2": { "log": "", "state": "passed" }, "mp_span_ang_ref2015_memb": { "log": "", "state": "passed" }, "mp_span_from_pdb": { "log": "", "state": "passed" }, "mp_symdock": { "log": "", "state": "passed" }, "mp_symmetry_load": { "log": "", "state": "passed" }, "mp_transform": { "log": "", "state": "passed" }, "mp_transform_optimize": { "log": "", "state": "passed" }, "mp_vis_emb": { "log": "", "state": "passed" }, "mpi_multistate_design": { "log": "", "state": "passed" }, "mpi_simple_cycpep_predict": { "log": "", "state": "passed" }, "mpi_simple_cycpep_predict_4level": { "log": "", "state": "passed" }, "mpi_simple_cycpep_predict_computing_pnear_to_all": { "log": "", "state": "passed" }, "mpil_find_pore_ahelical": { "log": "", "state": "passed" }, "mpil_find_pore_bbarrel": { "log": "", "state": "passed" }, "mpil_load_implicit_lipids": { "log": "", "state": "passed" }, "mr_protocols": { "log": "", "state": "passed" }, "multistage_rosetta_scripts": { "log": "", "state": "passed" }, "multistage_rosetta_scripts_clustering": { "log": "", "state": "passed" }, "multithreaded_fastdesign": { "log": "", "state": "passed" }, "multithreaded_fixbb": { "log": "", "state": "passed" }, "multithreaded_interaction_graph_accuracy": { "log": "", "state": "passed" }, "multithreaded_interaction_graph_accuracy_symm": { "log": "", "state": "passed" }, "multithreaded_packrotamersmover": { "log": "", "state": "passed" }, "mutate": { "log": "", "state": "passed" }, "ncaa_fixbb": { "log": "", "state": "passed" }, "ncbb_packer_palette": { "log": "", "state": "passed" }, "netcharge_design": { "log": "", "state": "passed" }, "netcharge_design_symm": { "log": "", "state": "passed" }, "next_generation_KIC": { "log": "", "state": "passed" }, "noe_assignment": { "log": "", "state": "passed" }, "non-canonical_connectivities": { "log": "", "state": "passed" }, "nonideal_rtmin": { "log": "", "state": "passed" }, "nucleobase_sample_around": { "log": "", "state": "passed" }, "number_of_residuetypes": { "log": "", "state": "passed" }, "oligourea_design": { "log": "", "state": "passed" }, "oligourea_predict": { "log": "", "state": "passed" }, "oop_create": { "log": "", "state": "passed" }, "oop_design": { "log": "", "state": "passed" }, "oop_dock_design": { "log": "", "state": "passed" }, "orbitals": { "log": "", "state": "passed" }, "output_schema": { "log": "", "state": "passed" }, "pH_mode": { "log": "", "state": "passed" }, "pepspec_anchor_dock": { "log": "", "state": "passed" }, "peptiderive": { "log": "", "state": "passed" }, "per_residue_energies": { "log": "", "state": "passed" }, "per_residue_sc_sasa": { "log": "", "state": "passed" }, "per_residue_solvent_exposure": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/per_residue_solvent_exposure/ROSETTA_CRASH.log and /home/benchmark/working_dir/master:61997/per_residue_solvent_exposure/ROSETTA_CRASH.log differ\r\nFiles /home/benchmark/working_dir/master:61996/per_residue_solvent_exposure/.test_did_not_run.log and /home/benchmark/working_dir/master:61997/per_residue_solvent_exposure/.test_did_not_run.log differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/per_residue_solvent_exposure/ROSETTA_CRASH.log /home/benchmark/working_dir/master:61997/per_residue_solvent_exposure/ROSETTA_CRASH.log\r\n8,9c8,9\r\n< [ROSETTA_VERSION]: 2023.14.post.dev+2.HEAD.5316403\r\n< [COMMIT_DATE]: 2023-04-06T10:50:12\r\n---\r\n> [ROSETTA_VERSION]: 2023.14.post.dev+10.HEAD.6c6c974\r\n> [COMMIT_DATE]: 2023-04-07T13:12:36\r\n22,30c22,30\r\n< ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(backtrace_string(int)+0x34) [0x7fb082604ae4]\r\n< ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::excn::Exception::Exception(char const*, int, std::string const&)+0x55) [0x7fb08262fe95]\r\n< ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::options::OptionCollection::set_option_value_file(std::string const&, std::list<std::string, std::allocator<std::string> >&)+0x5fc) [0x7fb08271487c]\r\n< ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::options::OptionCollection::load_option_file(std::string const&, std::list<std::string, std::allocator<std::string> >&, std::string&, bool)+0x3e9) [0x7fb08270b599]\r\n< ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::options::OptionCollection::load_options_from_stream(std::istream&, std::string const&, std::string const&, bool)+0xa3c) [0x7fb0827091dc]\r\n< ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::options::OptionCollection::load_options_from_file_exception(std::string const&, std::string const&)+0xe8) [0x7fb08270bd18]\r\n< ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::options::OptionCollection::load(std::string, std::list<std::string, std::allocator<std::string> >&, bool)+0x1b7) [0x7fb082704267]\r\n< ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::options::OptionCollection::load(int, char* const*, bool)+0x1cd) [0x7fb082704e5d]\r\n< ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libcore.6.so(core::init::init(int, char**)+0x2d) [0x7fb087f7e0fd]\r\n---\r\n> ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(backtrace_string(int)+0x34) [0x7ffb1b114ae4]\r\n> ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::excn::Exception::Exception(char const*, int, std::string const&)+0x55) [0x7ffb1b13fe95]\r\n> ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::options::OptionCollection::set_option_value_file(std::string const&, std::list<std::string, std::allocator<std::string> >&)+0x5fc) [0x7ffb1b22487c]\r\n> ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::options::OptionCollection::load_option_file(std::string const&, std::list<std::string, std::allocator<std::string> >&, std::string&, bool)+0x3e9) [0x7ffb1b21b599]\r\n> ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::options::OptionCollection::load_options_from_stream(std::istream&, std::string const&, std::string const&, bool)+0xa3c) [0x7ffb1b2191dc]\r\n> ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::options::OptionCollection::load_options_from_file_exception(std::string const&, std::string const&)+0xe8) [0x7ffb1b21bd18]\r\n> ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::options::OptionCollection::load(std::string, std::list<std::string, std::allocator<std::string> >&, bool)+0x1b7) [0x7ffb1b214267]\r\n> ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libutility.so(utility::options::OptionCollection::load(int, char* const*, bool)+0x1cd) [0x7ffb1b214e5d]\r\n> ROSETTA/source/build/src/release_debug_no_symbols/linux/3.10/64/x86/clang/3.4/default/libcore.6.so(core::init::init(int, char**)+0x2d) [0x7ffb20a8e0fd]\r\n32c32\r\n< /lib64/libc.so.6(__libc_start_main+0xf5) [0x7fb07f4de555]\r\n---\r\n> /lib64/libc.so.6(__libc_start_main+0xf5) [0x7ffb17fee555]\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/per_residue_solvent_exposure/.test_did_not_run.log /home/benchmark/working_dir/master:61997/per_residue_solvent_exposure/.test_did_not_run.log\r\n1c1\r\n< *** Test per_residue_solvent_exposure did not run! Check your --mode flag and paths. [2023-04-06 17:18:33.339779]\r\n---\r\n> *** Test per_residue_solvent_exposure did not run! Check your --mode flag and paths. [2023-04-07 19:21:01.921575]\r\n\nCompare(...): Marking as \"Script failed\" due to presense of .test_did_not_run.log or .test_got_timeout_kill.log file!\n", "state": "script failed" }, "pertmin": { "log": "", "state": "passed" }, "perturb_helical_bundle": { "log": "", "state": "passed" }, "perturb_helical_bundle_copying_pitch": { "log": "", "state": "passed" }, "perturb_helical_bundle_epsilon": { "log": "", "state": "passed" }, "perturb_helical_bundle_setting": { "log": "", "state": "passed" }, "perturb_helical_bundle_z_offset": { "log": "", "state": "passed" }, "phiselector": { "log": "", "state": "passed" }, "phosphonate": { "log": "", "state": "passed" }, "phosphorylation": { "log": "", "state": "passed" }, "place_simultaneously": { "log": "", "state": "passed" }, "pmut_scan": { "log": "", "state": "passed" }, "pna": { "log": "", "state": "passed" }, "pna_base_pairs": { "log": "", "state": "passed" }, "pocket_measure": { "log": "", "state": "passed" }, "pocket_relax": { "log": "", "state": "passed" }, "pocket_suggest_targets": { "log": "", "state": "passed" }, "polyaramid_test_trivial": { "log": "", "state": "passed" }, "pose_sewing": { "log": "", "state": "passed" }, "posttranslationalmod_io": { "log": "", "state": "passed" }, "ppi_v3_suiteA": { "log": "", "state": "passed" }, "ppi_v3_suiteB": { "log": "", "state": "passed" }, "ppi_v3_suiteC": { "log": "", "state": "passed" }, "ppi_v3_suiteD": { "log": "", "state": "passed" }, "ppi_v3_suiteE": { "log": "", "state": "passed" }, "ppi_v3_suiteF": { "log": "", "state": "passed" }, "ppi_v3_suiteG": { "log": "", "state": "passed" }, "ppk": { "log": "", "state": "passed" }, "protocol_metric": { "log": "", "state": "passed" }, "pwsho": { "log": "", "state": "passed" }, "pymol_cif": { "log": "", "state": "passed" }, "r_pdb2top": { "log": "", "state": "passed" }, "r_rmsf": { "log": "", "state": "passed" }, "ralford_dump_rotamers": { "log": "", "state": "passed" }, "rama_mutation_selector": { "log": "", "state": "passed" }, "range_relax_w_cst": { "log": "", "state": "passed" }, "rb_recces": { "log": "", "state": "passed" }, "rdkit_metrics": { "log": "", "state": "passed" }, "read_polymeric_components": { "log": "", "state": "passed" }, "readin_dna_rna_protein": { "log": "", "state": "passed" }, "real_virt_mover": { "log": "", "state": "passed" }, "recces_turner": { "log": "", "state": "passed" }, "recon_design": { "log": "", "state": "passed" }, "recon_design_mpi": { "log": "", "state": "passed" }, "referencepose_mutateresidue": { "log": "", "state": "passed" }, "relax_w_allatom_cst": { "log": "", "state": "passed" }, "remodel_disulfides_rosettascripts": { "log": "", "state": "passed" }, "remodel_helical_repeat": { "log": "", "state": "passed" }, "repack_with_elec_dens": { "log": "", "state": "passed" }, "repeat_propagate": { "log": "", "state": "passed" }, "repeat_propagate_v2": { "log": "", "state": "passed" }, "repeat_propagate_v3": { "log": "", "state": "passed" }, "repeat_relax": { "log": "", "state": "passed" }, "replica_docking": { "log": "", "state": "passed" }, "report_hbonds_for_plugin": { "log": "", "state": "passed" }, "res_lipo_ref2015_memb": { "log": "", "state": "passed" }, "residue_energy_breakdown": { "log": "", "state": "passed" }, "resource_database_locator": { "log": "", "state": "passed" }, "restype_converter": { "log": "", "state": "passed" }, "rings": { "log": "", "state": "passed" }, "rna_add_WC_stats": { "log": "", "state": "passed" }, "rna_assemble": { "log": "", "state": "passed" }, "rna_cluster": { "log": "", "state": "passed" }, "rna_denovo": { "log": "", "state": "passed" }, "rna_denovo_RNP_low_res": { "log": "", "state": "passed" }, "rna_denovo_RNP_refine_native": { "log": "", "state": "passed" }, "rna_denovo_base_pair_constraints": { "log": "", "state": "passed" }, "rna_denovo_base_pair_setup": { "log": "", "state": "passed" }, "rna_denovo_bps": { "log": "", "state": "passed" }, "rna_denovo_bps_fixed_ends": { "log": "", "state": "passed" }, "rna_denovo_bps_helix_ends": { "log": "", "state": "passed" }, "rna_denovo_dna_bridge": { "log": "", "state": "passed" }, "rna_denovo_fragment_homology_exclusion": { "log": "", "state": "passed" }, "rna_denovo_grid_vdw": { "log": "", "state": "passed" }, "rna_denovo_lariat": { "log": "", "state": "passed" }, "rna_denovo_new_FT_2in_dens": { "log": "", "state": "passed" }, "rna_denovo_new_FT_5P_j12_leadzyme": { "log": "", "state": "passed" }, "rna_denovo_new_FT_RNP_2prot_dens": { "log": "", "state": "passed" }, "rna_denovo_new_FT_rna_two_chains": { "log": "", "state": "passed" }, "rna_denovo_new_libs": { "log": "", "state": "passed" }, "rna_denovo_symm_hack": { "log": "", "state": "passed" }, "rna_design": { "log": "", "state": "passed" }, "rna_farfar_block_stack": { "log": "", "state": "passed" }, "rna_farfar_noncanonical_hairpin": { "log": "", "state": "passed" }, "rna_farfar_syn_chi_res": { "log": "", "state": "passed" }, "rna_helix": { "log": "", "state": "passed" }, "rna_minimize": { "log": "", "state": "passed" }, "rna_minimize_6D_loop_close": { "log": "", "state": "passed" }, "rna_motif": { "log": "", "state": "passed" }, "rna_predict_chem_map": { "log": "", "state": "passed" }, "rna_puzzle11_H2H3H4_run3_connectU40": { "log": "", "state": "passed" }, "rna_puzzle12_P5P6P7_DMS": { "log": "", "state": "passed" }, "rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation": { "log": "", "state": "passed" }, "rna_puzzle5_p2_GAAA_mini": { "log": "", "state": "passed" }, "rna_puzzle6_U75G76A77_on_thread1": { "log": "", "state": "passed" }, "rna_puzzle6_j67_into_p6p7rigidbody_thread1": { "log": "", "state": "passed" }, "rna_ribosome_tether": { "log": "", "state": "passed" }, "rna_score": { "log": "", "state": "passed" }, "rna_screen_phosphates": { "log": "", "state": "passed" }, "rna_suitename": { "log": "", "state": "passed" }, "rnp_ddg_calc_mut": { "log": "", "state": "passed" }, "rnp_ddg_calc_setup": { "log": "", "state": "passed" }, "rnp_ddg_calc_wt": { "log": "", "state": "passed" }, "rnp_ddg_finalize": { "log": "", "state": "passed" }, "rnp_ddg_relax_command_1": { "log": "", "state": "passed" }, "rnp_ddg_relax_command_2": { "log": "", "state": "passed" }, "rnp_ddg_relax_finalize": { "log": "", "state": "passed" }, "rnp_ddg_relax_setup": { "log": "", "state": "passed" }, "rollmover": { "log": "", "state": "passed" }, "rosetta_scripts_hbond_options": { "log": "", "state": "passed" }, "rosetta_scripts_include": { "log": "", "state": "passed" }, "rosetta_scripts_info": { "log": "", "state": "passed" }, "rosetta_scripts_jd3": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/rosetta_scripts_jd3/info.log and /home/benchmark/working_dir/master:61997/rosetta_scripts_jd3/info.log differ\r\nFiles /home/benchmark/working_dir/master:61996/rosetta_scripts_jd3/jd3_rs_default_two_glycans_0001.pdb and /home/benchmark/working_dir/master:61997/rosetta_scripts_jd3/jd3_rs_default_two_glycans_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/rosetta_scripts_jd3/jd3_rs_default_two_glycans_0002.pdb and /home/benchmark/working_dir/master:61997/rosetta_scripts_jd3/jd3_rs_default_two_glycans_0002.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/rosetta_scripts_jd3/jd3_rs_glycosylated_pareto_4JAN_CH103_GP120_renum_0001_0001.pdb and /home/benchmark/working_dir/master:61997/rosetta_scripts_jd3/jd3_rs_glycosylated_pareto_4JAN_CH103_GP120_renum_0001_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/rosetta_scripts_jd3/jd3_rs_score.sc and /home/benchmark/working_dir/master:61997/rosetta_scripts_jd3/jd3_rs_score.sc differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/rosetta_scripts_jd3/info.log /home/benchmark/working_dir/master:61997/rosetta_scripts_jd3/info.log\r\n225c225\r\n< protocols.carbohydrates.GlycanSampler: starting energy: 17245.2\r\n---\r\n> protocols.carbohydrates.GlycanSampler: starting energy: 17240.9\r\n230c230\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: SGZZZZZZ, best_energy: 5369.59\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: SGZZZZZZ, best_energy: 5369.63\r\n234c234\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZZZ, best_energy: 5271\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZZZ, best_energy: 5271.04\r\n253c253\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZZZZ, best_energy: 3098.16\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZZZZ, best_energy: 3098.07\r\n257,258c257,258\r\n< protocols.carbohydrates.GlycanSampler: energy start: 17245.2\r\n< protocols.carbohydrates.GlycanSampler: energy final: 12206.6\r\n---\r\n> protocols.carbohydrates.GlycanSampler: energy start: 17240.9\r\n> protocols.carbohydrates.GlycanSampler: energy final: 12202.1\r\n266c266\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: SGGGNDDNDZZZZZZZZZZZZZZ, best_energy: 10187.2\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: SGGGNDDNDZZZZZZZZZZZZZZ, best_energy: 10183.4\r\n268c268\r\n< protocols.carbohydrates.util: Shear accepts: 332/560\r\n---\r\n> protocols.carbohydrates.util: Shear accepts: 315/560\r\n275c275\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: SGGNDDNDZZZZZZZZZZZZZZ, best_energy: 10168.6\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: SGGNDDNDZZZZZZZZZZZZZZ, best_energy: 10162.3\r\n277,279c277,279\r\n< protocols.carbohydrates.GlycanSampler: energy final post min: 10153.8\r\n< protocols.carbohydrates.GlycanSampler: energy recov post min: 10148.6\r\n< protocols.moves.TrialCounter: unk trials= 1139; accepts= 0.5601; energy_drop/trial= -6.22602\r\n---\r\n> protocols.carbohydrates.GlycanSampler: energy final post min: 10145.1\r\n> protocols.carbohydrates.GlycanSampler: energy recov post min: 10143.7\r\n> protocols.moves.TrialCounter: unk trials= 1139; accepts= 0.5452; energy_drop/trial= -6.22989\r\n352c352\r\n< protocols.carbohydrates.GlycanSampler: starting energy: 26994.1\r\n---\r\n> protocols.carbohydrates.GlycanSampler: starting energy: 29702.6\r\n354,355c354,355\r\n< protocols.carbohydrates.LinkageConformerMover: Sampling ->4)-beta-D-GlcpNAc-(?->4)-beta-D-GlcpNAc- linkage \r\n< protocols.carbohydrates.LinkageConformerMover: Sampling conformer 1 which has a population of 0.9876\r\n---\r\n> protocols.carbohydrates.LinkageConformerMover: Sampling alpha-D-Manp-(?->6)-alpha-D-Manp- linkage \r\n> protocols.carbohydrates.LinkageConformerMover: Sampling conformer 1 which has a population of 0.5599\r\n357,358d356\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 172\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing 3 residues \r\n365c363\r\n< core.pack.pack_rotamers: built 1000 rotamers at 18 positions.\r\n---\r\n> core.pack.pack_rotamers: built 968 rotamers at 14 positions.\r\n367,371c365,367\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ISLTDNKILHFRZZZZZZ, best_energy: 10021.2\r\n< protocols.carbohydrates.GlycanSampler: Round: 10\r\n< protocols.carbohydrates.LinkageConformerMover: Sampling alpha-D-Manp-(?->3)-beta-D-Manp- linkage \r\n< protocols.carbohydrates.LinkageConformerMover: Sampling conformer 1 which has a population of 1\r\n< protocols.carbohydrates.LinkageConformerMover: Complete\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: TLEHFPNKZZZZZZ, best_energy: 18743.4\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 165\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing 3 residues \r\n375,379c371,384\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 169\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing 6 residues \r\n< protocols.carbohydrates.GlycanSampler: energy start: 26994.1\r\n< protocols.carbohydrates.GlycanSampler: energy final: 8949.33\r\n< protocols.carbohydrates.util: Shear accepts: 202/560\r\n---\r\n> protocols.carbohydrates.LinkageConformerMover: Sampling ->4)-beta-D-GlcpNAc-(?->4)-beta-D-GlcpNAc- linkage \r\n> protocols.carbohydrates.LinkageConformerMover: Sampling conformer 1 which has a population of 0.9876\r\n> protocols.carbohydrates.LinkageConformerMover: Complete\r\n> protocols.carbohydrates.GlycanSampler: Round: 10\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 163\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing 5 residues \r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 151 ASN:N-glycosylated\r\n> core.pack.pack_rotamers: built 256 rotamers at 6 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ANDTZZ, best_energy: 9589.97\r\n> protocols.carbohydrates.GlycanSampler: energy start: 29702.6\r\n> protocols.carbohydrates.GlycanSampler: energy final: 25086.7\r\n> protocols.carbohydrates.util: Shear accepts: 244/560\r\n383c388,389\r\n< core.pack.pack_rotamers: built 2243 rotamers at 29 positions.\r\n---\r\n> core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 151 ASN:N-glycosylated\r\n> core.pack.pack_rotamers: built 2150 rotamers at 21 positions.\r\n385c391\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ISLTDNKILHFKRNEZZZZZZZZZZZZZZ, best_energy: 8503\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: GGNDDNDZZZZZZZZZZZZZZ, best_energy: 7697.38\r\n387c393\r\n< protocols.carbohydrates.util: Shear accepts: 206/560\r\n---\r\n> protocols.carbohydrates.util: Shear accepts: 199/560\r\n391c397,398\r\n< core.pack.pack_rotamers: built 2243 rotamers at 29 positions.\r\n---\r\n> core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 151 ASN:N-glycosylated\r\n> core.pack.pack_rotamers: built 2151 rotamers at 22 positions.\r\n393c400\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ISLTDNKILHFKRNEZZZZZZZZZZZZZZ, best_energy: 8280.3\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: PGGNDDNDZZZZZZZZZZZZZZ, best_energy: 7561.28\r\n395,397c402,404\r\n< protocols.carbohydrates.GlycanSampler: energy final post min: 8183.15\r\n< protocols.carbohydrates.GlycanSampler: energy recov post min: 8183.15\r\n< protocols.moves.TrialCounter: unk trials= 1139; accepts= 0.3679; energy_drop/trial= -16.51535\r\n---\r\n> protocols.carbohydrates.GlycanSampler: energy final post min: 7450.87\r\n> protocols.carbohydrates.GlycanSampler: energy recov post min: 7450.87\r\n> protocols.moves.TrialCounter: unk trials= 1139; accepts= 0.4021; energy_drop/trial= -19.53623\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/rosetta_scripts_jd3/jd3_rs_default_two_glycans_0001.pdb /home/benchmark/working_dir/master:61997/rosetta_scripts_jd3/jd3_rs_default_two_glycans_0001.pdb\r\n2371c2371\r\n< ATOM 2331 1HD2 ASN C 572 -21.770 17.958 -84.843 1.00 0.00 H \r\n---\r\n> ATOM 2331 2HD2 ASN C 572 -20.390 18.999 -84.938 1.00 0.00 H \r\n2408c2408\r\n< ATOM 2368 1HD2 ASN C 575 -21.269 8.249 -92.849 1.00 0.00 H \r\n---\r\n> ATOM 2368 2HD2 ASN C 575 -22.687 7.677 -92.047 1.00 0.00 H \r\n2547c2547\r\n< HETATM 2507 O6 Glc D 585 -16.524 9.021 -90.687 1.00 0.00 O \r\n---\r\n> HETATM 2507 O6 Glc D 585 -16.508 9.060 -90.718 1.00 0.00 O \r\n2549,2551c2549,2551\r\n< HETATM 2509 CN2 Glc D 585 -21.226 9.073 -96.429 1.00 0.00 C \r\n< HETATM 2510 CAN2 Glc D 585 -22.186 8.715 -97.520 1.00 0.00 C \r\n< HETATM 2511 OCN2 Glc D 585 -20.447 10.019 -96.570 1.00 0.00 O \r\n---\r\n> HETATM 2509 CN2 Glc D 585 -21.208 9.061 -96.436 1.00 0.00 C \r\n> HETATM 2510 CAN2 Glc D 585 -22.166 8.708 -97.530 1.00 0.00 C \r\n> HETATM 2511 OCN2 Glc D 585 -20.412 9.993 -96.581 1.00 0.00 O \r\n2557,2564c2557,2564\r\n< HETATM 2517 HO3 Glc D 585 -19.148 10.561 -95.737 1.00 0.00 H \r\n< HETATM 2518 1H6 Glc D 585 -18.520 9.196 -90.067 1.00 0.00 H \r\n< HETATM 2519 2H6 Glc D 585 -17.931 10.499 -91.145 1.00 0.00 H \r\n< HETATM 2520 HO6 Glc D 585 -16.452 8.001 -90.593 1.00 0.00 H \r\n< HETATM 2521 HN2 Glc D 585 -21.704 7.558 -95.188 1.00 0.00 H \r\n< HETATM 2522 1HC2 Glc D 585 -23.122 8.346 -97.078 1.00 0.00 H \r\n< HETATM 2523 2HC2 Glc D 585 -21.768 7.897 -98.123 1.00 0.00 H \r\n< HETATM 2524 3HC2 Glc D 585 -22.338 9.583 -98.175 1.00 0.00 H \r\n---\r\n> HETATM 2517 HO3 Glc D 585 -19.148 10.561 -95.738 1.00 0.00 H \r\n> HETATM 2518 1H6 Glc D 585 -18.496 9.163 -90.061 1.00 0.00 H \r\n> HETATM 2519 2H6 Glc D 585 -17.968 10.501 -91.126 1.00 0.00 H \r\n> HETATM 2520 HO6 Glc D 585 -16.402 8.042 -90.645 1.00 0.00 H \r\n> HETATM 2521 HN2 Glc D 585 -21.717 7.567 -95.183 1.00 0.00 H \r\n> HETATM 2522 1HC2 Glc D 585 -23.111 8.359 -97.090 1.00 0.00 H \r\n> HETATM 2523 2HC2 Glc D 585 -21.757 7.876 -98.121 1.00 0.00 H \r\n> HETATM 2524 3HC2 Glc D 585 -22.299 9.572 -98.195 1.00 0.00 H \r\n2574c2574\r\n< HETATM 2534 O6 Glc D 586 -17.054 5.936 -89.957 1.00 0.00 O \r\n---\r\n> HETATM 2534 O6 Glc D 586 -17.054 5.932 -89.958 1.00 0.00 O \r\n2576,2578c2576,2578\r\n< HETATM 2536 CN2 Glc D 586 -14.358 9.371 -96.006 1.00 0.00 C \r\n< HETATM 2537 CAN2 Glc D 586 -13.067 9.635 -95.300 1.00 0.00 C \r\n< HETATM 2538 OCN2 Glc D 586 -14.692 10.057 -96.975 1.00 0.00 O \r\n---\r\n> HETATM 2536 CN2 Glc D 586 -14.359 9.371 -96.006 1.00 0.00 C \r\n> HETATM 2537 CAN2 Glc D 586 -13.060 9.626 -95.310 1.00 0.00 C \r\n> HETATM 2538 OCN2 Glc D 586 -14.698 10.065 -96.967 1.00 0.00 O \r\n2585,2587c2585,2587\r\n< HETATM 2545 1H6 Glc D 586 -15.175 6.837 -90.192 1.00 0.00 H \r\n< HETATM 2546 2H6 Glc D 586 -15.230 5.077 -90.516 1.00 0.00 H \r\n< HETATM 2547 HO6 Glc D 586 -17.584 6.809 -90.065 1.00 0.00 H \r\n---\r\n> HETATM 2545 1H6 Glc D 586 -15.178 6.839 -90.191 1.00 0.00 H \r\n> HETATM 2546 2H6 Glc D 586 -15.227 5.079 -90.516 1.00 0.00 H \r\n> HETATM 2547 HO6 Glc D 586 -17.588 6.802 -90.067 1.00 0.00 H \r\n2589,2591c2589,2591\r\n< HETATM 2549 1HC2 Glc D 586 -12.644 8.687 -94.940 1.00 0.00 H \r\n< HETATM 2550 2HC2 Glc D 586 -13.252 10.264 -94.417 1.00 0.00 H \r\n< HETATM 2551 3HC2 Glc D 586 -12.385 10.176 -95.972 1.00 0.00 H \r\n---\r\n> HETATM 2549 1HC2 Glc D 586 -12.637 8.674 -94.960 1.00 0.00 H \r\n> HETATM 2550 2HC2 Glc D 586 -13.235 10.249 -94.421 1.00 0.00 H \r\n> HETATM 2551 3HC2 Glc D 586 -12.382 10.170 -95.983 1.00 0.00 H \r\n2609c2609\r\n< HETATM 2569 HO4 Man D 587 -10.576 5.105 -88.147 1.00 0.00 H \r\n---\r\n> HETATM 2569 HO4 Man D 587 -10.579 5.109 -88.145 1.00 0.00 H \r\n2627c2627\r\n< HETATM 2587 HO4 Man D 588 -11.447 9.110 -88.892 1.00 0.00 H \r\n---\r\n> HETATM 2587 HO4 Man D 588 -11.446 9.111 -88.893 1.00 0.00 H \r\n2629,2630c2629,2630\r\n< HETATM 2589 HO2 Man D 588 -7.676 5.708 -87.867 1.00 0.00 H \r\n< HETATM 2590 HO3 Man D 588 -11.595 5.170 -87.503 1.00 0.00 H \r\n---\r\n> HETATM 2589 HO2 Man D 588 -7.675 5.708 -87.867 1.00 0.00 H \r\n> HETATM 2590 HO3 Man D 588 -11.600 5.171 -87.505 1.00 0.00 H \r\n2665c2665\r\n< HETATM 2625 O6 Man E 590 -17.374 1.354 -89.155 1.00 0.00 O \r\n---\r\n> HETATM 2625 O6 Man E 590 -17.375 1.354 -89.155 1.00 0.00 O \r\n2672c2672\r\n< HETATM 2632 HO2 Man E 590 -16.888 3.180 -85.041 1.00 0.00 H \r\n---\r\n> HETATM 2632 HO2 Man E 590 -16.888 3.181 -85.041 1.00 0.00 H \r\n2675c2675\r\n< HETATM 2635 2H6 Man E 590 -18.156 2.739 -87.797 1.00 0.00 H \r\n---\r\n> HETATM 2635 2H6 Man E 590 -18.156 2.740 -87.797 1.00 0.00 H \r\n2696c2696\r\n< HETATM 2656 HO3 Man F 591 -13.461 12.513 -87.965 1.00 0.00 H \r\n---\r\n> HETATM 2656 HO3 Man F 591 -13.460 12.513 -87.965 1.00 0.00 H \r\n2710c2710\r\n< HETATM 2670 O6 Glc G 592 -23.746 15.696 -81.351 1.00 0.00 O \r\n---\r\n> HETATM 2670 O6 Glc G 592 -23.748 15.696 -81.350 1.00 0.00 O \r\n2712,2714c2712,2714\r\n< HETATM 2672 CN2 Glc G 592 -21.477 18.178 -87.870 1.00 0.00 C \r\n< HETATM 2673 CAN2 Glc G 592 -21.701 17.741 -89.284 1.00 0.00 C \r\n< HETATM 2674 OCN2 Glc G 592 -20.332 18.361 -87.448 1.00 0.00 O \r\n---\r\n> HETATM 2672 CN2 Glc G 592 -21.456 18.194 -87.847 1.00 0.00 C \r\n> HETATM 2673 CAN2 Glc G 592 -21.642 17.762 -89.267 1.00 0.00 C \r\n> HETATM 2674 OCN2 Glc G 592 -20.323 18.386 -87.397 1.00 0.00 O \r\n2720,2727c2720,2727\r\n< HETATM 2680 HO3 Glc G 592 -24.274 15.985 -87.720 1.00 0.00 H \r\n< HETATM 2681 1H6 Glc G 592 -23.580 14.528 -83.084 1.00 0.00 H \r\n< HETATM 2682 2H6 Glc G 592 -25.231 15.105 -82.701 1.00 0.00 H \r\n< HETATM 2683 HO6 Glc G 592 -22.752 15.956 -81.329 1.00 0.00 H \r\n< HETATM 2684 HN2 Glc G 592 -23.008 19.236 -87.096 1.00 0.00 H \r\n< HETATM 2685 1HC2 Glc G 592 -22.630 18.192 -89.664 1.00 0.00 H \r\n< HETATM 2686 2HC2 Glc G 592 -21.834 16.651 -89.315 1.00 0.00 H \r\n< HETATM 2687 3HC2 Glc G 592 -20.824 18.001 -89.892 1.00 0.00 H \r\n---\r\n> HETATM 2680 HO3 Glc G 592 -24.275 15.984 -87.719 1.00 0.00 H \r\n> HETATM 2681 1H6 Glc G 592 -23.579 14.528 -83.083 1.00 0.00 H \r\n> HETATM 2682 2H6 Glc G 592 -25.231 15.104 -82.702 1.00 0.00 H \r\n> HETATM 2683 HO6 Glc G 592 -22.754 15.957 -81.328 1.00 0.00 H \r\n> HETATM 2684 HN2 Glc G 592 -23.024 19.225 -87.112 1.00 0.00 H \r\n> HETATM 2685 1HC2 Glc G 592 -22.566 18.204 -89.667 1.00 0.00 H \r\n> HETATM 2686 2HC2 Glc G 592 -21.761 16.670 -89.307 1.00 0.00 H \r\n> HETATM 2687 3HC2 Glc G 592 -20.753 18.034 -89.854 1.00 0.00 H \r\n2737c2737\r\n< HETATM 2697 O6 Glc G 593 -24.875 17.852 -80.484 1.00 0.00 O \r\n---\r\n> HETATM 2697 O6 Glc G 593 -24.877 17.853 -80.482 1.00 0.00 O \r\n2740c2740\r\n< HETATM 2700 CAN2 Glc G 593 -29.876 14.149 -85.633 1.00 0.00 C \r\n---\r\n> HETATM 2700 CAN2 Glc G 593 -29.877 14.149 -85.633 1.00 0.00 C \r\n2747,2754c2747,2754\r\n< HETATM 2707 HO3 Glc G 593 -29.476 16.223 -81.791 1.00 0.00 H \r\n< HETATM 2708 1H6 Glc G 593 -25.597 19.787 -80.849 1.00 0.00 H \r\n< HETATM 2709 2H6 Glc G 593 -24.289 19.234 -81.940 1.00 0.00 H \r\n< HETATM 2710 HO6 Glc G 593 -24.485 17.046 -80.988 1.00 0.00 H \r\n< HETATM 2711 HN2 Glc G 593 -28.950 16.607 -85.390 1.00 0.00 H \r\n< HETATM 2712 1HC2 Glc G 593 -29.718 14.639 -86.604 1.00 0.00 H \r\n< HETATM 2713 2HC2 Glc G 593 -30.919 14.334 -85.341 1.00 0.00 H \r\n< HETATM 2714 3HC2 Glc G 593 -29.718 13.062 -85.675 1.00 0.00 H \r\n---\r\n> HETATM 2707 HO3 Glc G 593 -29.477 16.223 -81.791 1.00 0.00 H \r\n> HETATM 2708 1H6 Glc G 593 -25.596 19.788 -80.851 1.00 0.00 H \r\n> HETATM 2709 2H6 Glc G 593 -24.288 19.232 -81.940 1.00 0.00 H \r\n> HETATM 2710 HO6 Glc G 593 -24.488 17.046 -80.984 1.00 0.00 H \r\n> HETATM 2711 HN2 Glc G 593 -28.949 16.607 -85.390 1.00 0.00 H \r\n> HETATM 2712 1HC2 Glc G 593 -29.719 14.639 -86.603 1.00 0.00 H \r\n> HETATM 2713 2HC2 Glc G 593 -30.920 14.334 -85.340 1.00 0.00 H \r\n> HETATM 2714 3HC2 Glc G 593 -29.719 13.062 -85.675 1.00 0.00 H \r\n2771c2771\r\n< HETATM 2731 HO2 Man G 594 -30.660 20.467 -81.450 1.00 0.00 H \r\n---\r\n> HETATM 2731 HO2 Man G 594 -30.652 20.466 -81.452 1.00 0.00 H \r\n2785c2785\r\n< HETATM 2745 O6 Man G 595 -26.813 20.647 -78.765 1.00 0.00 O \r\n---\r\n> HETATM 2745 O6 Man G 595 -26.811 20.644 -78.775 1.00 0.00 O \r\n2794,2796c2794,2796\r\n< HETATM 2754 1H6 Man G 595 -27.384 18.735 -79.410 1.00 0.00 H \r\n< HETATM 2755 2H6 Man G 595 -27.790 19.127 -77.711 1.00 0.00 H \r\n< HETATM 2756 HO6 Man G 595 -26.751 21.040 -79.711 1.00 0.00 H \r\n---\r\n> HETATM 2754 1H6 Man G 595 -27.386 18.729 -79.405 1.00 0.00 H \r\n> HETATM 2755 2H6 Man G 595 -27.789 19.135 -77.708 1.00 0.00 H \r\n> HETATM 2756 HO6 Man G 595 -26.749 21.031 -79.724 1.00 0.00 H \r\n2814c2814\r\n< HETATM 2774 HO2 Man H 596 -36.423 16.808 -81.743 1.00 0.00 H \r\n---\r\n> HETATM 2774 HO2 Man H 596 -36.426 16.811 -81.750 1.00 0.00 H \r\n2833c2833\r\n< HETATM 2793 HO4 Man H 597 -32.664 18.019 -80.363 1.00 0.00 H \r\n---\r\n> HETATM 2793 HO4 Man H 597 -32.659 18.016 -80.365 1.00 0.00 H \r\n2837c2837\r\n< HETATM 2797 1H6 Man H 597 -31.609 13.480 -79.316 1.00 0.00 H \r\n---\r\n> HETATM 2797 1H6 Man H 597 -31.609 13.479 -79.316 1.00 0.00 H \r\n2851c2851\r\n< HETATM 2811 O6 Man I 598 -33.359 22.087 -89.940 1.00 0.00 O \r\n---\r\n> HETATM 2811 O6 Man I 598 -33.360 22.088 -89.941 1.00 0.00 O \r\n2860,2862c2860,2862\r\n< HETATM 2820 1H6 Man I 598 -34.420 21.027 -91.404 1.00 0.00 H \r\n< HETATM 2821 2H6 Man I 598 -33.231 20.067 -90.471 1.00 0.00 H \r\n< HETATM 2822 HO6 Man I 598 -32.617 22.372 -90.590 1.00 0.00 H \r\n---\r\n> HETATM 2820 1H6 Man I 598 -34.420 21.025 -91.405 1.00 0.00 H \r\n> HETATM 2821 2H6 Man I 598 -33.230 20.068 -90.470 1.00 0.00 H \r\n> HETATM 2822 HO6 Man I 598 -32.619 22.374 -90.591 1.00 0.00 H \r\n3187,3215c3187,3215\r\n< ACCEPT LOG 1 1 15886.2 1\r\n< ACCEPT LOG 10 FINAL 5 12381.4\r\n< ACCEPT LOG 11 6 13569.4 0\r\n< ACCEPT LOG 12 FINAL 6 12381.4\r\n< ACCEPT LOG 13 7 12510.3 0\r\n< ACCEPT LOG 14 FINAL 7 12381.4\r\n< ACCEPT LOG 15 8 12388.4 0\r\n< ACCEPT LOG 16 FINAL 8 12381.4\r\n< ACCEPT LOG 17 9 12405.4 0\r\n< ACCEPT LOG 18 FINAL 9 12381.4\r\n< ACCEPT LOG 19 10 12259.6 1\r\n< ACCEPT LOG 2 FINAL 1 15886.2\r\n< ACCEPT LOG 20 FINAL 10 12259.6\r\n< ACCEPT LOG 21 11 12206.6 1\r\n< ACCEPT LOG 22 FINAL 11 12206.6\r\n< ACCEPT LOG 23 12 13315.5 0\r\n< ACCEPT LOG 24 FINAL 12 12206.6\r\n< ACCEPT LOG 25 13 12282.8 0\r\n< ACCEPT LOG 26 FINAL 13 12206.6\r\n< ACCEPT LOG 27 14 12369.5 0\r\n< ACCEPT LOG 28 FINAL 14 12206.6\r\n< ACCEPT LOG 29 FINAL END 10148.6\r\n< ACCEPT LOG 3 2 15689.7 1\r\n< ACCEPT LOG 4 FINAL 2 15689.7\r\n< ACCEPT LOG 5 3 15689.7 1\r\n< ACCEPT LOG 6 FINAL 3 15689.7\r\n< ACCEPT LOG 7 4 13801.1 1\r\n< ACCEPT LOG 8 FINAL 4 13801.1\r\n< ACCEPT LOG 9 5 12381.4 1\r\n---\r\n> ACCEPT LOG 1 1 15882 1\r\n> ACCEPT LOG 10 FINAL 5 12377\r\n> ACCEPT LOG 11 6 13565 0\r\n> ACCEPT LOG 12 FINAL 6 12377\r\n> ACCEPT LOG 13 7 12505.9 0\r\n> ACCEPT LOG 14 FINAL 7 12377\r\n> ACCEPT LOG 15 8 12383.9 0\r\n> ACCEPT LOG 16 FINAL 8 12377\r\n> ACCEPT LOG 17 9 12400.9 0\r\n> ACCEPT LOG 18 FINAL 9 12377\r\n> ACCEPT LOG 19 10 12255.1 1\r\n> ACCEPT LOG 2 FINAL 1 15882\r\n> ACCEPT LOG 20 FINAL 10 12255.1\r\n> ACCEPT LOG 21 11 12202.1 1\r\n> ACCEPT LOG 22 FINAL 11 12202.1\r\n> ACCEPT LOG 23 12 13311.3 0\r\n> ACCEPT LOG 24 FINAL 12 12202.1\r\n> ACCEPT LOG 25 13 12278.3 0\r\n> ACCEPT LOG 26 FINAL 13 12202.1\r\n> ACCEPT LOG 27 14 12365.2 0\r\n> ACCEPT LOG 28 FINAL 14 12202.1\r\n> ACCEPT LOG 29 FINAL END 10143.7\r\n> ACCEPT LOG 3 2 15685.4 1\r\n> ACCEPT LOG 4 FINAL 2 15685.4\r\n> ACCEPT LOG 5 3 15685.4 1\r\n> ACCEPT LOG 6 FINAL 3 15685.4\r\n> ACCEPT LOG 7 4 13796.8 1\r\n> ACCEPT LOG 8 FINAL 4 13796.8\r\n> ACCEPT LOG 9 5 12377 1\r\n3222c3222\r\n< pose -902.291 10051.6 655.682 2.25501 45.1023 43.6166 -28.8828 -115.15 1.03267 -14.3704 -37.1182 -6.86044 -7.95309 -2.67381 34.7675 267.586 -30.5441 0.01254 46.8151 74.1634 71.8035 10148.6\r\n---\r\n> pose -901.932 10046.4 655.644 2.27525 47.1232 43.6234 -30.2271 -117.026 1.03267 -14.3704 -37.1182 -5.67516 -7.95828 -2.67381 34.7675 267.586 -30.5441 0.01254 46.8151 74.1634 71.8035 10143.7\r\n3248c3248\r\n< ASN_26 -4.40718 0.32273 4.29902 0.00706 0.04194 0.61318 -0.5632 0.0498 0 0 0 -0.29694 0 0 -0.04696 5.7441 -0.08376 0 -1.34026 0 0.198 4.53753\r\n---\r\n> ASN_26 -4.40717 0.32273 4.29902 0.00706 0.04194 0.61318 -0.5632 0.04977 0 0 0 -0.29694 0 0 -0.04696 5.7441 -0.08376 0 -1.34026 0 0.198 4.53751\r\n3299,3301c3299,3301\r\n< ASN_77 -1.51124 0.13682 1.52949 0.00828 0.04916 0.31954 -0.14239 0.01117 0 0 0 0 0 0 -0.08847 1.56856 -0.99151 0 -1.34026 0 -0.37107 -0.82191\r\n< LYS_78 -5.60099 1.09865 4.52036 0.00739 0.03143 0.11892 -0.13685 -1.50193 0 0 0 0 0 0 0.07403 1.0764 0.07986 0 -0.71458 0 -0.49114 -1.43844\r\n< ALA_79 -3.63892 0.35359 2.38562 0.00141 0 0 0.20251 -0.85313 0 0 0 0 0 0 0.04218 0 -0.04145 0 1.32468 0 -0.21394 -0.43745\r\n---\r\n> ASN_77 -1.51122 0.13682 1.52988 0.00828 0.04916 0.31954 -0.1425 0.01183 0 0 0 0 0 0 -0.08847 1.56856 -0.99151 0 -1.34026 0 -0.37107 -0.82096\r\n> LYS_78 -5.60567 1.09865 4.52405 0.00739 0.03143 0.11892 -0.13416 -1.49402 0 0 0 0 0 0 0.07403 1.0764 0.07986 0 -0.71458 0 -0.49114 -1.42882\r\n> ALA_79 -3.63886 0.35359 2.38562 0.00141 0 0 0.20251 -0.85303 0 0 0 0 0 0 0.04218 0 -0.04145 0 1.32468 0 -0.21394 -0.4373\r\n3308,3309c3308,3309\r\n< SER_86 -3.67832 10.8162 4.87347 0.00348 0.00575 0.1257 0.24762 -0.37606 0 0 0 0 0 0 -0.02173 1.95873 0.11368 0 -0.28969 0 0.28746 14.0663\r\n< GLY_87 -2.66663 1.07372 1.67081 9e-05 0 0 -0.08048 -0.0691 0 0 0 -0.11469 0 0 -0.01864 0 -0.4763 0 0.79816 0 0.51098 0.62791\r\n---\r\n> SER_86 -3.6784 10.8144 4.87372 0.00348 0.00575 0.1257 0.24752 -0.37604 0 0 0 0 0 0 -0.02173 1.95873 0.11368 0 -0.28969 0 0.28746 14.0646\r\n> GLY_87 -2.66662 1.07372 1.67081 9e-05 0 0 -0.08048 -0.06911 0 0 0 -0.11469 0 0 -0.01864 0 -0.4763 0 0.79816 0 0.51098 0.62791\r\n3365,3377c3365,3377\r\n< THR_143 -4.40807 0.13912 4.71323 0.00809 0.08928 0.05661 0.00505 -1.37598 0 0 0 0 0 0 -0.02208 0.06824 0.19005 0 1.15175 0 0.2599 0.87519\r\n< ARG_144 -8.28315 0.45531 6.36339 0.01724 0.21307 0.5072 -0.13476 -2.83926 0 0 0 0 -0.60128 0 -0.00419 2.69535 -0.10072 0 -0.09474 0 0.11111 -1.69544\r\n< ASP_145 -3.66436 0.09784 5.04824 0.00441 0.01101 0.34016 -0.22995 -1.52152 0 0 0 0 -0.65166 0 0.00111 3.7881 -0.48134 0 -2.14574 0 -0.217 0.37932\r\n< GLY_146 -3.88106 32.529 3.53815 0.00011 0 0 -0.08601 1.54671 0 0 0 0 0 0 0.52717 0 -0.94607 0 0.79816 0 -0.07147 33.9547\r\n< GLY_147 -6.2993 1162.6 7.44977 9e-05 0 0 -0.44989 1.43048 0 0 0 0 0 0 0.16439 0 -1.51463 0 0.79816 0 0.16185 1164.35\r\n< ASN:N-glycosylated_148 -6.17862 417.566 7.05888 0.01601 0.28329 0.30911 -0.57641 0.58004 0 0 0 -0.26241 0 0 0.3185 0 -0.9714 0 -1.34026 0 0.16869 416.972\r\n< ASP_149 -3.5967 0.21988 5.31033 0.00481 0.0177 0.9547 -0.13906 -1.1082 0 0 0 0 0 0 1.11121 5.59918 -0.15644 0 -2.14574 0 -0.02605 6.04561\r\n< ASP_150 -5.71345 316.872 8.73225 0.00621 0.0278 0.6965 -0.43459 0.16141 0 0 0 0 0 0 0.86767 2.80656 -0.36374 0 -2.14574 0 -0.28895 321.224\r\n< ASN:N-glycosylated_151 -7.74702 259.207 9.12641 0.02009 0.30354 0.29204 -0.40727 0.86597 0 0 0 -0.65269 0 0 0.26842 0 0.03087 0 -1.34026 0 -0.38184 259.585\r\n< ASP_152 -5.77697 0.81645 7.34514 0.00609 0.03534 0.3572 -0.42889 -1.1406 0 0 0 0 0 0 -0.05556 2.06188 -0.48023 0 -2.14574 0 -0.30852 0.28559\r\n< THR_153 -4.56755 0.52461 3.60116 0.01304 0.38182 0.07552 -0.34476 -0.57069 0 0 0 0 0 0 -0.00419 0.41899 0.34036 0 1.15175 0 0.93074 1.9508\r\n< GLU_154 -6.47676 0.37601 6.37751 0.00828 0.08036 0.60441 0.24578 -3.00652 0 0 0 0 -0.60128 0 -0.03716 3.96373 0.1316 0 -2.72453 0 1.36955 0.31098\r\n< THR_155 -5.08188 0.10336 3.87269 0.00869 0.10158 0.05618 -0.31444 -1.10711 0 0 0 0 0 0 -0.02649 0.08957 0.03835 0 1.15175 0 0.30325 -0.80449\r\n---\r\n> THR_143 -4.40807 0.13912 4.71323 0.00809 0.08928 0.05661 0.00505 -1.37598 0 0 0 0 0 0 -0.02208 0.06824 0.19005 0 1.15175 0 0.2599 0.87518\r\n> ARG_144 -8.28464 0.45531 6.3628 0.01724 0.21307 0.5072 -0.12688 -2.83364 0 0 0 0 -0.60128 0 -0.00419 2.69535 -0.10072 0 -0.09474 0 0.11111 -1.684\r\n> ASP_145 -3.65991 0.09784 5.04798 0.00441 0.01101 0.34016 -0.23126 -1.51817 0 0 0 0 -0.65166 0 0.00111 3.7881 -0.48134 0 -2.14574 0 -0.217 0.38554\r\n> GLY_146 -3.8703 32.5405 3.53962 0.00011 0 0 -0.0835 1.45998 0 0 0 0 0 0 0.52717 0 -0.94607 0 0.79816 0 -0.07147 33.8942\r\n> GLY_147 -6.26435 1162.76 7.45174 9e-05 0 0 -0.768 1.07988 0 0 0 0 0 0 0.16439 0 -1.51463 0 0.79816 0 0.16185 1163.87\r\n> ASN:N-glycosylated_148 -6.11147 415.994 7.06484 0.01557 0.23764 0.30911 -1.01227 -0.04015 0 0 0 0 0 0 0.3185 0 -0.9714 0 -1.34026 0 0.16869 414.632\r\n> ASP_149 -3.57505 0.20532 5.29988 0.00481 0.0177 0.9547 -0.1349 -1.10031 0 0 0 0 0 0 1.11121 5.59918 -0.15644 0 -2.14574 0 -0.02605 6.05429\r\n> ASP_150 -5.70192 317.578 8.72659 0.00621 0.0278 0.6965 -0.57184 0.01297 0 0 0 0 0 0 0.86767 2.80656 -0.36374 0 -2.14574 0 -0.28895 321.65\r\n> ASN:N-glycosylated_151 -7.67726 257.526 9.12138 0.01927 0.2665 0.29204 -0.66469 0.50916 0 0 0 -0.32245 0 0 0.26842 0 0.03087 0 -1.34026 0 -0.38184 257.647\r\n> ASP_152 -5.77468 0.81628 7.34976 0.00609 0.03534 0.3572 -0.4346 -1.11081 0 0 0 0 0 0 -0.05556 2.06188 -0.48023 0 -2.14574 0 -0.30852 0.31641\r\n> THR_153 -4.56048 0.52461 3.58981 0.01304 0.38182 0.07552 -0.35149 -0.56997 0 0 0 0 0 0 -0.00419 0.41899 0.34036 0 1.15175 0 0.93074 1.94052\r\n> GLU_154 -6.47557 0.37694 6.37461 0.00828 0.08036 0.60441 0.24695 -3.01258 0 0 0 0 -0.60128 0 -0.03716 3.96373 0.1316 0 -2.72453 0 1.36955 0.30531\r\n> THR_155 -5.08187 0.10336 3.87269 0.00869 0.10158 0.05618 -0.31444 -1.10713 0 0 0 0 0 0 -0.02649 0.08957 0.03835 0 1.15175 0 0.30325 -0.80452\r\n3379c3379\r\n< ARG_157 -8.11661 0.43667 8.00295 0.01523 0.18412 0.32878 0.05096 -4.74964 0.00067 0 0 -0.18968 -0.65166 0 -0.00744 2.03283 -0.14053 0 -0.09474 0 -0.06965 -2.96772\r\n---\r\n> ARG_157 -8.11665 0.43667 8.00304 0.01523 0.18412 0.32878 0.05096 -4.74964 0.00067 0 0 -0.18968 -0.65166 0 -0.00744 2.03283 -0.14053 0 -0.09474 0 -0.06965 -2.96767\r\n3383,3396c3383,3396\r\n< ->4)-beta-D-Glcp:2-AcNH_161 -12.3898 585.51 16.7105 0.1331 8.01681 1.8251 -0.4432 0.33571 0 0 0 -0.65269 0 0 0 0 0 0 0 3.9394 0 602.985\r\n< ->4)-beta-D-Glcp:2-AcNH_162 -5.98489 15.2786 8.54365 0.0774 3.19642 0.84155 -0.10286 -0.02377 0 0 0 0 -0.62234 0 0 0 0 0 0 2.66214 0 23.8659\r\n< ->3)-beta-D-Manp:->6)-branch_163 -9.90997 892.825 14.228 0.01852 0.11852 0.60462 -0.821 1.25116 0 0 0 0 -0.62234 0 0 0 0 0 0 2.73764 0 900.431\r\n< ->4)-alpha-D-Manp:non-reducing_end_164 -7.6765 988.594 12.0531 0.01715 0.1193 0.40184 -0.4223 0.29996 0 0 0 0 0 0 0 0 0 0 0 7.6689 0 1001.06\r\n< ->3)-alpha-D-Manp:->6)-branch_165 -7.06208 321.441 9.187 0.01777 0.12204 0.46664 -0.56548 -1.05982 0 0 0 0 0 0 0 0 0 0 0 8.90876 0 331.456\r\n< ->4)-alpha-D-Manp:non-reducing_end_166 -2.27494 51.1497 2.99329 0.02145 0.46192 0.49449 -0.05286 -0.03919 0 0 0 0 0 0 0 0 0 0 0 2.80913 0 55.563\r\n< ->4)-alpha-D-Manp:non-reducing_end_167 -0.93972 0.62198 1.12705 0.01744 0.11942 0.40182 -0.22109 -0.1212 0 0 0 0 0 0 0 0 0 0 0 4.69089 0 5.69661\r\n< ->4)-beta-D-Glcp:2-AcNH_168 -15.0983 1615.06 18.0802 0.01826 0.03558 0.79656 -0.93459 1.6718 0 0 0 -0.26241 -0.47353 0 0 0 0 0 0 1.57599 0 1620.47\r\n< ->4)-beta-D-Glcp:2-AcNH_169 -9.28143 206.977 12.8864 0.04741 0.58863 1.11916 -0.4013 0.198 0 0 0 0 -0.47353 0 0 0 0 0 0 3.89252 0 215.552\r\n< ->3)-beta-D-Manp:->6)-branch_170 -12.0626 955.052 17.6965 0.02005 0.17901 0.63576 -1.04737 1.40676 0 0 0 0 0 0 0 0 0 0 0 1.03783 0 962.917\r\n< ->4)-alpha-D-Manp:non-reducing_end_171 -7.08303 808.197 10.9186 0.01751 0.12911 0.64041 -0.57135 0.57613 0 0 0 0 0 0 0 0 0 0 0 7.43757 0 820.262\r\n< ->3)-alpha-D-Manp:->6)-branch_172 -6.49369 610.954 8.20704 0.0187 0.14538 0.38097 -0.6344 -0.49157 0 0 0 0 0 0 0 0 0 0 0 11.3091 0 623.396\r\n< ->4)-alpha-D-Manp:non-reducing_end_173 -7.41321 676.427 10.9054 0.01714 0.1148 0.4928 -0.49022 0.17003 0 0 0 0 0 0 0 0 0 0 0 7.16334 0 687.387\r\n< ->4)-alpha-D-Manp:non-reducing_end_174 -3.57447 16.3162 5.06564 0.01732 0.11897 0.62996 -0.13338 -0.77583 0 0 0 0 0 0 0 0 0 0 0 8.33022 0 25.9947\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_161 -12.3218 584.496 16.6859 0.15521 10.0814 1.8362 -0.5631 0.17423 0 0 0 -0.32245 0 0 0 0 0 0 0 3.9394 0 604.161\r\n> ->4)-beta-D-Glcp:2-AcNH_162 -5.98424 15.2475 8.54227 0.07681 3.24005 0.84114 -0.09676 -0.05425 0 0 0 0 -0.62236 0 0 0 0 0 0 2.66214 0 23.8523\r\n> ->3)-beta-D-Manp:->6)-branch_163 -9.90904 892.822 14.2252 0.01852 0.11852 0.60462 -0.81966 1.25261 0 0 0 0 -0.62236 0 0 0 0 0 0 2.73764 0 900.428\r\n> ->4)-alpha-D-Manp:non-reducing_end_164 -7.67648 988.506 12.0532 0.01715 0.1193 0.40184 -0.42139 0.29984 0 0 0 0 0 0 0 0 0 0 0 7.6689 0 1000.97\r\n> ->3)-alpha-D-Manp:->6)-branch_165 -7.06124 321.46 9.18418 0.01777 0.12204 0.46664 -0.56239 -1.05742 0 0 0 0 0 0 0 0 0 0 0 8.90876 0 331.479\r\n> ->4)-alpha-D-Manp:non-reducing_end_166 -2.27513 51.1505 2.9943 0.02142 0.45961 0.49451 -0.05216 -0.03839 0 0 0 0 0 0 0 0 0 0 0 2.80913 0 55.5637\r\n> ->4)-alpha-D-Manp:non-reducing_end_167 -0.93971 0.62198 1.12705 0.01744 0.11942 0.40181 -0.22109 -0.12151 0 0 0 0 0 0 0 0 0 0 0 4.69089 0 5.6963\r\n> ->4)-beta-D-Glcp:2-AcNH_168 -15.0327 1613.68 18.0788 0.01828 0.03656 0.79197 -1.032 1.48237 0 0 0 0 -0.47611 0 0 0 0 0 0 1.57599 0 1619.12\r\n> ->4)-beta-D-Glcp:2-AcNH_169 -9.28104 206.912 12.8906 0.04742 0.58868 1.11947 -0.40335 0.21469 0 0 0 0 -0.47611 0 0 0 0 0 0 3.89252 0 215.505\r\n> ->3)-beta-D-Manp:->6)-branch_170 -12.0632 955.028 17.6973 0.02 0.17548 0.63576 -1.04628 1.40342 0 0 0 0 0 0 0 0 0 0 0 1.03783 0 962.888\r\n> ->4)-alpha-D-Manp:non-reducing_end_171 -7.08507 808.088 10.9242 0.01753 0.12937 0.64075 -0.56897 0.5735 0 0 0 0 0 0 0 0 0 0 0 7.43757 0 820.157\r\n> ->3)-alpha-D-Manp:->6)-branch_172 -6.49339 610.881 8.20708 0.01871 0.14539 0.38097 -0.63295 -0.48961 0 0 0 0 0 0 0 0 0 0 0 11.3091 0 623.326\r\n> ->4)-alpha-D-Manp:non-reducing_end_173 -7.41287 676.375 10.9054 0.01714 0.1148 0.49277 -0.48792 0.17153 0 0 0 0 0 0 0 0 0 0 0 7.16334 0 687.339\r\n> ->4)-alpha-D-Manp:non-reducing_end_174 -3.57448 16.3144 5.06564 0.01733 0.11899 0.63009 -0.13344 -0.77572 0 0 0 0 0 0 0 0 0 0 0 8.33022 0 25.9931\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/rosetta_scripts_jd3/jd3_rs_default_two_glycans_0002.pdb /home/benchmark/working_dir/master:61997/rosetta_scripts_jd3/jd3_rs_default_two_glycans_0002.pdb\r\n311,313c311,313\r\n< ATOM 271 CG1 ILE C 442 -18.739 31.301 -98.907 1.00 0.00 C \r\n< ATOM 272 CG2 ILE C 442 -19.595 31.570 -96.564 1.00 0.00 C \r\n< ATOM 273 CD1 ILE C 442 -20.093 31.071 -99.538 1.00 0.00 C \r\n---\r\n> ATOM 271 CG1 ILE C 442 -18.702 31.314 -98.915 1.00 0.00 C \r\n> ATOM 272 CG2 ILE C 442 -19.617 31.554 -96.591 1.00 0.00 C \r\n> ATOM 273 CD1 ILE C 442 -20.022 31.160 -99.636 1.00 0.00 C \r\n316,324c316,324\r\n< ATOM 276 HB ILE C 442 -17.747 32.322 -97.336 1.00 0.00 H \r\n< ATOM 277 1HG1 ILE C 442 -18.081 31.735 -99.660 1.00 0.00 H \r\n< ATOM 278 2HG1 ILE C 442 -18.323 30.331 -98.632 1.00 0.00 H \r\n< ATOM 279 1HG2 ILE C 442 -19.175 30.595 -96.317 1.00 0.00 H \r\n< ATOM 280 2HG2 ILE C 442 -19.572 32.209 -95.682 1.00 0.00 H \r\n< ATOM 281 3HG2 ILE C 442 -20.626 31.448 -96.896 1.00 0.00 H \r\n< ATOM 282 1HD1 ILE C 442 -19.985 30.418-100.404 1.00 0.00 H \r\n< ATOM 283 2HD1 ILE C 442 -20.759 30.604 -98.812 1.00 0.00 H \r\n< ATOM 284 3HD1 ILE C 442 -20.513 32.025 -99.854 1.00 0.00 H \r\n---\r\n> ATOM 276 HB ILE C 442 -17.756 32.325 -97.310 1.00 0.00 H \r\n> ATOM 277 1HG1 ILE C 442 -17.976 31.722 -99.616 1.00 0.00 H \r\n> ATOM 278 2HG1 ILE C 442 -18.355 30.321 -98.627 1.00 0.00 H \r\n> ATOM 279 1HG2 ILE C 442 -19.198 30.579 -96.344 1.00 0.00 H \r\n> ATOM 280 2HG2 ILE C 442 -19.620 32.184 -95.702 1.00 0.00 H \r\n> ATOM 281 3HG2 ILE C 442 -20.639 31.428 -96.949 1.00 0.00 H \r\n> ATOM 282 1HD1 ILE C 442 -19.890 30.511-100.503 1.00 0.00 H \r\n> ATOM 283 2HD1 ILE C 442 -20.756 30.718 -98.961 1.00 0.00 H \r\n> ATOM 284 3HD1 ILE C 442 -20.373 32.137 -99.965 1.00 0.00 H \r\n353,354c353,354\r\n< ATOM 313 CB SER C 444 -21.900 33.010 -91.899 1.00 0.00 C \r\n< ATOM 314 OG SER C 444 -22.617 32.481 -90.818 1.00 0.00 O \r\n---\r\n> ATOM 313 CB SER C 444 -21.900 33.011 -91.900 1.00 0.00 C \r\n> ATOM 314 OG SER C 444 -22.598 32.479 -90.808 1.00 0.00 O \r\n357,359c357,359\r\n< ATOM 317 1HB SER C 444 -22.400 32.753 -92.832 1.00 0.00 H \r\n< ATOM 318 2HB SER C 444 -20.904 32.569 -91.929 1.00 0.00 H \r\n< ATOM 319 HG SER C 444 -22.648 31.532 -90.961 1.00 0.00 H \r\n---\r\n> ATOM 317 1HB SER C 444 -22.416 32.755 -92.825 1.00 0.00 H \r\n> ATOM 318 2HB SER C 444 -20.904 32.571 -91.948 1.00 0.00 H \r\n> ATOM 319 HG SER C 444 -23.502 32.353 -91.107 1.00 0.00 H \r\n393,396c393,396\r\n< ATOM 353 CB LEU C 447 -18.423 29.492 -91.014 1.00 0.00 C \r\n< ATOM 354 CG LEU C 447 -18.616 30.677 -91.969 1.00 0.00 C \r\n< ATOM 355 CD1 LEU C 447 -17.437 30.751 -92.931 1.00 0.00 C \r\n< ATOM 356 CD2 LEU C 447 -19.927 30.514 -92.723 1.00 0.00 C \r\n---\r\n> ATOM 353 CB LEU C 447 -18.422 29.491 -91.013 1.00 0.00 C \r\n> ATOM 354 CG LEU C 447 -18.693 30.585 -92.054 1.00 0.00 C \r\n> ATOM 355 CD1 LEU C 447 -17.486 30.723 -92.972 1.00 0.00 C \r\n> ATOM 356 CD2 LEU C 447 -19.945 30.235 -92.845 1.00 0.00 C \r\n399,407c399,407\r\n< ATOM 359 1HB LEU C 447 -17.440 29.591 -90.558 1.00 0.00 H \r\n< ATOM 360 2HB LEU C 447 -18.434 28.580 -91.611 1.00 0.00 H \r\n< ATOM 361 HG LEU C 447 -18.639 31.605 -91.398 1.00 0.00 H \r\n< ATOM 362 1HD1 LEU C 447 -17.574 31.593 -93.609 1.00 0.00 H \r\n< ATOM 363 2HD1 LEU C 447 -16.515 30.887 -92.366 1.00 0.00 H \r\n< ATOM 364 3HD1 LEU C 447 -17.378 29.828 -93.506 1.00 0.00 H \r\n< ATOM 365 1HD2 LEU C 447 -20.064 31.356 -93.402 1.00 0.00 H \r\n< ATOM 366 2HD2 LEU C 447 -19.904 29.586 -93.297 1.00 0.00 H \r\n< ATOM 367 3HD2 LEU C 447 -20.753 30.481 -92.013 1.00 0.00 H \r\n---\r\n> ATOM 359 1HB LEU C 447 -17.455 29.699 -90.558 1.00 0.00 H \r\n> ATOM 360 2HB LEU C 447 -18.355 28.540 -91.542 1.00 0.00 H \r\n> ATOM 361 HG LEU C 447 -18.838 31.540 -91.548 1.00 0.00 H \r\n> ATOM 362 1HD1 LEU C 447 -17.679 31.500 -93.712 1.00 0.00 H \r\n> ATOM 363 2HD1 LEU C 447 -16.610 30.992 -92.383 1.00 0.00 H \r\n> ATOM 364 3HD1 LEU C 447 -17.306 29.776 -93.480 1.00 0.00 H \r\n> ATOM 365 1HD2 LEU C 447 -20.138 31.013 -93.584 1.00 0.00 H \r\n> ATOM 366 2HD2 LEU C 447 -19.800 29.281 -93.351 1.00 0.00 H \r\n> ATOM 367 3HD2 LEU C 447 -20.795 30.161 -92.166 1.00 0.00 H \r\n418c418\r\n< ATOM 378 HG1 THR C 448 -15.668 26.601 -87.152 1.00 0.00 H \r\n---\r\n> ATOM 378 HG1 THR C 448 -16.208 27.414 -87.786 1.00 0.00 H \r\n426,429c426,429\r\n< ATOM 386 CB ASP C 449 -22.467 28.256 -84.997 1.00 0.00 C \r\n< ATOM 387 CG ASP C 449 -23.600 27.850 -84.064 1.00 0.00 C \r\n< ATOM 388 OD1 ASP C 449 -24.033 26.724 -84.142 1.00 0.00 O \r\n< ATOM 389 OD2 ASP C 449 -24.021 28.668 -83.282 1.00 0.00 O \r\n---\r\n> ATOM 386 CB ASP C 449 -22.432 28.283 -85.029 1.00 0.00 C \r\n> ATOM 387 CG ASP C 449 -23.647 27.963 -84.187 1.00 0.00 C \r\n> ATOM 388 OD1 ASP C 449 -24.003 26.769 -84.074 1.00 0.00 O \r\n> ATOM 389 OD2 ASP C 449 -24.252 28.909 -83.636 1.00 0.00 O \r\n432,433c432,433\r\n< ATOM 392 1HB ASP C 449 -21.648 28.655 -84.398 1.00 0.00 H \r\n< ATOM 393 2HB ASP C 449 -22.820 29.060 -85.644 1.00 0.00 H \r\n---\r\n> ATOM 392 1HB ASP C 449 -21.628 28.614 -84.371 1.00 0.00 H \r\n> ATOM 393 2HB ASP C 449 -22.675 29.113 -85.692 1.00 0.00 H \r\n438,441c438,441\r\n< ATOM 398 CB ASN C 450 -25.411 24.329 -87.522 1.00 0.00 C \r\n< ATOM 399 CG ASN C 450 -26.044 23.982 -86.202 1.00 0.00 C \r\n< ATOM 400 OD1 ASN C 450 -25.568 24.404 -85.142 1.00 0.00 O \r\n< ATOM 401 ND2 ASN C 450 -27.107 23.220 -86.247 1.00 0.00 N \r\n---\r\n> ATOM 398 CB ASN C 450 -25.434 24.327 -87.489 1.00 0.00 C \r\n> ATOM 399 CG ASN C 450 -26.089 24.021 -86.159 1.00 0.00 C \r\n> ATOM 400 OD1 ASN C 450 -25.410 23.816 -85.152 1.00 0.00 O \r\n> ATOM 401 ND2 ASN C 450 -27.414 24.000 -86.145 1.00 0.00 N \r\n444,447c444,447\r\n< ATOM 404 1HB ASN C 450 -26.100 24.059 -88.324 1.00 0.00 H \r\n< ATOM 405 2HB ASN C 450 -24.510 23.729 -87.649 1.00 0.00 H \r\n< ATOM 406 1HD2 ASN C 450 -27.569 22.956 -85.400 1.00 0.00 H \r\n< ATOM 407 2HD2 ASN C 450 -27.457 22.901 -87.127 1.00 0.00 H \r\n---\r\n> ATOM 404 1HB ASN C 450 -26.117 24.047 -88.292 1.00 0.00 H \r\n> ATOM 405 2HB ASN C 450 -24.539 23.712 -87.591 1.00 0.00 H \r\n> ATOM 406 1HD2 ASN C 450 -27.903 23.804 -85.295 1.00 0.00 H \r\n> ATOM 407 2HD2 ASN C 450 -27.926 24.181 -86.985 1.00 0.00 H \r\n462,466c462,466\r\n< ATOM 422 CB LYS C 452 -25.172 31.902 -87.599 1.00 0.00 C \r\n< ATOM 423 CG LYS C 452 -24.880 32.200 -86.134 1.00 0.00 C \r\n< ATOM 424 CD LYS C 452 -25.843 33.238 -85.579 1.00 0.00 C \r\n< ATOM 425 CE LYS C 452 -25.489 33.612 -84.147 1.00 0.00 C \r\n< ATOM 426 NZ LYS C 452 -26.450 34.594 -83.575 1.00 0.00 N \r\n---\r\n> ATOM 422 CB LYS C 452 -25.189 31.931 -87.582 1.00 0.00 C \r\n> ATOM 423 CG LYS C 452 -25.037 32.432 -86.150 1.00 0.00 C \r\n> ATOM 424 CD LYS C 452 -26.072 33.503 -85.816 1.00 0.00 C \r\n> ATOM 425 CE LYS C 452 -25.992 33.932 -84.361 1.00 0.00 C \r\n> ATOM 426 NZ LYS C 452 -27.012 34.970 -84.040 1.00 0.00 N \r\n469,479c469,479\r\n< ATOM 429 1HB LYS C 452 -24.373 31.262 -87.976 1.00 0.00 H \r\n< ATOM 430 2HB LYS C 452 -25.124 32.843 -88.148 1.00 0.00 H \r\n< ATOM 431 1HG LYS C 452 -24.971 31.283 -85.551 1.00 0.00 H \r\n< ATOM 432 2HG LYS C 452 -23.861 32.572 -86.035 1.00 0.00 H \r\n< ATOM 433 1HD LYS C 452 -25.809 34.135 -86.199 1.00 0.00 H \r\n< ATOM 434 2HD LYS C 452 -26.858 32.841 -85.600 1.00 0.00 H \r\n< ATOM 435 1HE LYS C 452 -25.491 32.717 -83.527 1.00 0.00 H \r\n< ATOM 436 2HE LYS C 452 -24.489 34.044 -84.120 1.00 0.00 H \r\n< ATOM 437 1HZ LYS C 452 -26.181 34.816 -82.627 1.00 0.00 H \r\n< ATOM 438 2HZ LYS C 452 -26.443 35.437 -84.133 1.00 0.00 H \r\n< ATOM 439 3HZ LYS C 452 -27.379 34.198 -83.577 1.00 0.00 H \r\n---\r\n> ATOM 429 1HB LYS C 452 -24.370 31.243 -87.791 1.00 0.00 H \r\n> ATOM 430 2HB LYS C 452 -25.083 32.782 -88.254 1.00 0.00 H \r\n> ATOM 431 1HG LYS C 452 -25.157 31.598 -85.458 1.00 0.00 H \r\n> ATOM 432 2HG LYS C 452 -24.041 32.852 -86.016 1.00 0.00 H \r\n> ATOM 433 1HD LYS C 452 -25.910 34.376 -86.449 1.00 0.00 H \r\n> ATOM 434 2HD LYS C 452 -27.072 33.116 -86.011 1.00 0.00 H \r\n> ATOM 435 1HE LYS C 452 -26.151 33.068 -83.718 1.00 0.00 H \r\n> ATOM 436 2HE LYS C 452 -25.001 34.334 -84.154 1.00 0.00 H \r\n> ATOM 437 1HZ LYS C 452 -26.931 35.233 -83.068 1.00 0.00 H \r\n> ATOM 438 2HZ LYS C 452 -26.861 35.783 -84.621 1.00 0.00 H \r\n> ATOM 439 3HZ LYS C 452 -27.936 34.600 -84.212 1.00 0.00 H \r\n498,501c498,501\r\n< ATOM 458 CB ILE C 454 -24.972 30.364 -94.702 1.00 0.00 C \r\n< ATOM 459 CG1 ILE C 454 -24.363 29.580 -93.536 1.00 0.00 C \r\n< ATOM 460 CG2 ILE C 454 -23.937 30.592 -95.793 1.00 0.00 C \r\n< ATOM 461 CD1 ILE C 454 -24.006 28.152 -93.881 1.00 0.00 C \r\n---\r\n> ATOM 458 CB ILE C 454 -24.974 30.363 -94.703 1.00 0.00 C \r\n> ATOM 459 CG1 ILE C 454 -24.334 29.594 -93.544 1.00 0.00 C \r\n> ATOM 460 CG2 ILE C 454 -23.964 30.589 -95.818 1.00 0.00 C \r\n> ATOM 461 CD1 ILE C 454 -23.930 28.181 -93.898 1.00 0.00 C \r\n504,512c504,512\r\n< ATOM 464 HB ILE C 454 -25.780 29.753 -95.104 1.00 0.00 H \r\n< ATOM 465 1HG1 ILE C 454 -23.460 30.084 -93.192 1.00 0.00 H \r\n< ATOM 466 2HG1 ILE C 454 -25.065 29.563 -92.703 1.00 0.00 H \r\n< ATOM 467 1HG2 ILE C 454 -23.546 29.633 -96.130 1.00 0.00 H \r\n< ATOM 468 2HG2 ILE C 454 -24.400 31.110 -96.631 1.00 0.00 H \r\n< ATOM 469 3HG2 ILE C 454 -23.121 31.198 -95.399 1.00 0.00 H \r\n< ATOM 470 1HD1 ILE C 454 -23.581 27.662 -93.005 1.00 0.00 H \r\n< ATOM 471 2HD1 ILE C 454 -24.904 27.618 -94.195 1.00 0.00 H \r\n< ATOM 472 3HD1 ILE C 454 -23.277 28.144 -94.690 1.00 0.00 H \r\n---\r\n> ATOM 464 HB ILE C 454 -25.786 29.743 -95.081 1.00 0.00 H \r\n> ATOM 465 1HG1 ILE C 454 -23.448 30.126 -93.200 1.00 0.00 H \r\n> ATOM 466 2HG1 ILE C 454 -25.032 29.549 -92.708 1.00 0.00 H \r\n> ATOM 467 1HG2 ILE C 454 -23.574 29.629 -96.155 1.00 0.00 H \r\n> ATOM 468 2HG2 ILE C 454 -24.449 31.096 -96.650 1.00 0.00 H \r\n> ATOM 469 3HG2 ILE C 454 -23.144 31.204 -95.447 1.00 0.00 H \r\n> ATOM 470 1HD1 ILE C 454 -23.485 27.701 -93.026 1.00 0.00 H \r\n> ATOM 471 2HD1 ILE C 454 -24.810 27.619 -94.212 1.00 0.00 H \r\n> ATOM 472 3HD1 ILE C 454 -23.204 28.203 -94.709 1.00 0.00 H \r\n1172,1174c1172,1174\r\n< ATOM 1132 CG LEU C 495 -20.910 26.056 -99.105 1.00 0.00 C \r\n< ATOM 1133 CD1 LEU C 495 -20.925 27.182-100.130 1.00 0.00 C \r\n< ATOM 1134 CD2 LEU C 495 -22.227 25.294 -99.111 1.00 0.00 C \r\n---\r\n> ATOM 1132 CG LEU C 495 -20.917 26.084 -99.588 1.00 0.00 C \r\n> ATOM 1133 CD1 LEU C 495 -22.225 25.318 -99.742 1.00 0.00 C \r\n> ATOM 1134 CD2 LEU C 495 -20.967 27.014 -98.385 1.00 0.00 C \r\n1177,1185c1177,1185\r\n< ATOM 1137 1HB LEU C 495 -19.943 24.668-100.407 1.00 0.00 H \r\n< ATOM 1138 2HB LEU C 495 -19.794 24.284 -98.689 1.00 0.00 H \r\n< ATOM 1139 HG LEU C 495 -20.753 26.501 -98.123 1.00 0.00 H \r\n< ATOM 1140 1HD1 LEU C 495 -21.742 27.867 -99.906 1.00 0.00 H \r\n< ATOM 1141 2HD1 LEU C 495 -19.978 27.722-100.091 1.00 0.00 H \r\n< ATOM 1142 3HD1 LEU C 495 -21.064 26.765-101.127 1.00 0.00 H \r\n< ATOM 1143 1HD2 LEU C 495 -23.045 25.979 -98.886 1.00 0.00 H \r\n< ATOM 1144 2HD2 LEU C 495 -22.386 24.849-100.094 1.00 0.00 H \r\n< ATOM 1145 3HD2 LEU C 495 -22.196 24.507 -98.357 1.00 0.00 H \r\n---\r\n> ATOM 1137 1HB LEU C 495 -19.817 24.374-100.238 1.00 0.00 H \r\n> ATOM 1138 2HB LEU C 495 -19.915 24.556 -98.484 1.00 0.00 H \r\n> ATOM 1139 HG LEU C 495 -20.765 26.670-100.495 1.00 0.00 H \r\n> ATOM 1140 1HD1 LEU C 495 -23.047 26.023 -99.862 1.00 0.00 H \r\n> ATOM 1141 2HD1 LEU C 495 -22.168 24.676-100.621 1.00 0.00 H \r\n> ATOM 1142 3HD1 LEU C 495 -22.396 24.708 -98.856 1.00 0.00 H \r\n> ATOM 1143 1HD2 LEU C 495 -21.789 27.720 -98.505 1.00 0.00 H \r\n> ATOM 1144 2HD2 LEU C 495 -21.120 26.428 -97.479 1.00 0.00 H \r\n> ATOM 1145 3HD2 LEU C 495 -20.027 27.561 -98.310 1.00 0.00 H \r\n1207,1211c1207,1211\r\n< ATOM 1167 CB GLU C 497 -12.892 26.732 -99.872 1.00 0.00 C \r\n< ATOM 1168 CG GLU C 497 -12.448 26.426-101.293 1.00 0.00 C \r\n< ATOM 1169 CD GLU C 497 -12.179 27.679-102.102 1.00 0.00 C \r\n< ATOM 1170 OE1 GLU C 497 -12.558 28.777-101.642 1.00 0.00 O \r\n< ATOM 1171 OE2 GLU C 497 -11.587 27.569-103.197 1.00 0.00 O \r\n---\r\n> ATOM 1167 CB GLU C 497 -12.905 26.732 -99.871 1.00 0.00 C \r\n> ATOM 1168 CG GLU C 497 -12.515 26.439-101.313 1.00 0.00 C \r\n> ATOM 1169 CD GLU C 497 -12.311 27.684-102.129 1.00 0.00 C \r\n> ATOM 1170 OE1 GLU C 497 -12.536 28.753-101.614 1.00 0.00 O \r\n> ATOM 1171 OE2 GLU C 497 -11.930 27.567-103.270 1.00 0.00 O \r\n1214,1217c1214,1217\r\n< ATOM 1174 1HB GLU C 497 -13.804 27.327 -99.923 1.00 0.00 H \r\n< ATOM 1175 2HB GLU C 497 -12.125 27.348 -99.403 1.00 0.00 H \r\n< ATOM 1176 1HG GLU C 497 -11.539 25.826-101.257 1.00 0.00 H \r\n< ATOM 1177 2HG GLU C 497 -13.220 25.837-101.785 1.00 0.00 H \r\n---\r\n> ATOM 1174 1HB GLU C 497 -13.808 27.342 -99.886 1.00 0.00 H \r\n> ATOM 1175 2HB GLU C 497 -12.112 27.334 -99.426 1.00 0.00 H \r\n> ATOM 1176 1HG GLU C 497 -11.592 25.859-101.318 1.00 0.00 H \r\n> ATOM 1177 2HG GLU C 497 -13.295 25.832-101.772 1.00 0.00 H \r\n1223,1227c1223,1227\r\n< ATOM 1183 CG HIS C 498 -15.734 28.267 -96.079 1.00 0.00 C \r\n< ATOM 1184 ND1 HIS C 498 -15.890 28.490 -97.431 1.00 0.00 N \r\n< ATOM 1185 CD2 HIS C 498 -15.377 29.457 -95.540 1.00 0.00 C \r\n< ATOM 1186 CE1 HIS C 498 -15.638 29.761 -97.696 1.00 0.00 C \r\n< ATOM 1187 NE2 HIS C 498 -15.324 30.367 -96.566 1.00 0.00 N \r\n---\r\n> ATOM 1183 CG HIS C 498 -16.199 27.372 -94.046 1.00 0.00 C \r\n> ATOM 1184 ND1 HIS C 498 -15.360 28.242 -93.381 1.00 0.00 N \r\n> ATOM 1185 CD2 HIS C 498 -17.193 27.070 -93.178 1.00 0.00 C \r\n> ATOM 1186 CE1 HIS C 498 -15.829 28.456 -92.163 1.00 0.00 C \r\n> ATOM 1187 NE2 HIS C 498 -16.940 27.757 -92.016 1.00 0.00 N \r\n1230,1234c1230,1234\r\n< ATOM 1190 1HB HIS C 498 -16.825 26.469 -95.912 1.00 0.00 H \r\n< ATOM 1191 2HB HIS C 498 -16.172 27.073 -94.396 1.00 0.00 H \r\n< ATOM 1192 HD1 HIS C 498 -16.223 27.830 -98.105 1.00 0.00 H \r\n< ATOM 1193 HD2 HIS C 498 -15.147 29.769 -94.521 1.00 0.00 H \r\n< ATOM 1194 HE1 HIS C 498 -15.708 30.139 -98.716 1.00 0.00 H \r\n---\r\n> ATOM 1190 1HB HIS C 498 -15.789 27.810 -96.069 1.00 0.00 H \r\n> ATOM 1191 2HB HIS C 498 -16.846 26.428 -95.818 1.00 0.00 H \r\n> ATOM 1192 HD1 HIS C 498 -14.567 28.712 -93.769 1.00 0.00 H \r\n> ATOM 1193 HD2 HIS C 498 -18.074 26.431 -93.254 1.00 0.00 H \r\n> ATOM 1194 HE1 HIS C 498 -15.306 29.120 -91.476 1.00 0.00 H \r\n1240,1245c1240,1245\r\n< ATOM 1200 CG PHE C 499 -17.147 20.645 -94.237 1.00 0.00 C \r\n< ATOM 1201 CD1 PHE C 499 -16.333 20.197 -93.207 1.00 0.00 C \r\n< ATOM 1202 CD2 PHE C 499 -18.301 19.934 -94.528 1.00 0.00 C \r\n< ATOM 1203 CE1 PHE C 499 -16.666 19.066 -92.485 1.00 0.00 C \r\n< ATOM 1204 CE2 PHE C 499 -18.637 18.805 -93.808 1.00 0.00 C \r\n< ATOM 1205 CZ PHE C 499 -17.817 18.370 -92.785 1.00 0.00 C \r\n---\r\n> ATOM 1200 CG PHE C 499 -17.741 22.832 -94.369 1.00 0.00 C \r\n> ATOM 1201 CD1 PHE C 499 -18.681 23.517 -95.125 1.00 0.00 C \r\n> ATOM 1202 CD2 PHE C 499 -17.704 23.050 -93.001 1.00 0.00 C \r\n> ATOM 1203 CE1 PHE C 499 -19.562 24.399 -94.527 1.00 0.00 C \r\n> ATOM 1204 CE2 PHE C 499 -18.584 23.929 -92.400 1.00 0.00 C \r\n> ATOM 1205 CZ PHE C 499 -19.514 24.604 -93.165 1.00 0.00 C \r\n1248,1254c1248,1254\r\n< ATOM 1208 1HB PHE C 499 -17.421 22.692 -94.685 1.00 0.00 H \r\n< ATOM 1209 2HB PHE C 499 -17.015 21.690 -96.069 1.00 0.00 H \r\n< ATOM 1210 HD1 PHE C 499 -15.423 20.748 -92.969 1.00 0.00 H \r\n< ATOM 1211 HD2 PHE C 499 -18.948 20.278 -95.336 1.00 0.00 H \r\n< ATOM 1212 HE1 PHE C 499 -16.018 18.725 -91.679 1.00 0.00 H \r\n< ATOM 1213 HE2 PHE C 499 -19.547 18.255 -94.047 1.00 0.00 H \r\n< ATOM 1214 HZ PHE C 499 -18.080 17.478 -92.218 1.00 0.00 H \r\n---\r\n> ATOM 1208 1HB PHE C 499 -17.045 21.798 -96.075 1.00 0.00 H \r\n> ATOM 1209 2HB PHE C 499 -16.931 20.891 -94.575 1.00 0.00 H \r\n> ATOM 1210 HD1 PHE C 499 -18.720 23.354 -96.203 1.00 0.00 H \r\n> ATOM 1211 HD2 PHE C 499 -16.969 22.517 -92.396 1.00 0.00 H \r\n> ATOM 1212 HE1 PHE C 499 -20.295 24.931 -95.133 1.00 0.00 H \r\n> ATOM 1213 HE2 PHE C 499 -18.545 24.091 -91.323 1.00 0.00 H \r\n> ATOM 1214 HZ PHE C 499 -20.207 25.299 -92.693 1.00 0.00 H \r\n1260,1261c1260,1261\r\n< ATOM 1220 CG PRO C 500 -11.332 21.440 -93.741 1.00 0.00 C \r\n< ATOM 1221 CD PRO C 500 -12.827 21.612 -93.699 1.00 0.00 C \r\n---\r\n> ATOM 1220 CG PRO C 500 -11.337 21.436 -93.735 1.00 0.00 C \r\n> ATOM 1221 CD PRO C 500 -12.833 21.603 -93.695 1.00 0.00 C \r\n1263,1268c1263,1268\r\n< ATOM 1223 1HB PRO C 500 -11.226 19.273 -93.724 1.00 0.00 H \r\n< ATOM 1224 2HB PRO C 500 -10.143 20.039 -94.894 1.00 0.00 H \r\n< ATOM 1225 1HG PRO C 500 -10.878 21.428 -92.739 1.00 0.00 H \r\n< ATOM 1226 2HG PRO C 500 -10.830 22.238 -94.308 1.00 0.00 H \r\n< ATOM 1227 1HD PRO C 500 -13.229 21.110 -92.806 1.00 0.00 H \r\n< ATOM 1228 2HD PRO C 500 -13.073 22.684 -93.685 1.00 0.00 H \r\n---\r\n> ATOM 1223 1HB PRO C 500 -11.222 19.270 -93.728 1.00 0.00 H \r\n> ATOM 1224 2HB PRO C 500 -10.143 20.045 -94.894 1.00 0.00 H \r\n> ATOM 1225 1HG PRO C 500 -10.886 21.420 -92.732 1.00 0.00 H \r\n> ATOM 1226 2HG PRO C 500 -10.837 22.238 -94.297 1.00 0.00 H \r\n> ATOM 1227 1HD PRO C 500 -13.236 21.095 -92.806 1.00 0.00 H \r\n> ATOM 1228 2HD PRO C 500 -13.083 22.674 -93.677 1.00 0.00 H \r\n1274,1276c1274,1276\r\n< ATOM 1234 CG ASN C 501 -10.439 16.038 -97.012 1.00 0.00 C \r\n< ATOM 1235 OD1 ASN C 501 -10.226 16.392 -98.177 1.00 0.00 O \r\n< ATOM 1236 ND2 ASN C 501 -9.477 15.822 -96.151 1.00 0.00 N \r\n---\r\n> ATOM 1234 CG ASN C 501 -10.440 16.032 -97.018 1.00 0.00 C \r\n> ATOM 1235 OD1 ASN C 501 -10.196 16.028 -98.230 1.00 0.00 O \r\n> ATOM 1236 ND2 ASN C 501 -9.513 16.207 -96.110 1.00 0.00 N \r\n1279,1282c1279,1282\r\n< ATOM 1239 1HB ASN C 501 -11.866 16.022 -95.440 1.00 0.00 H \r\n< ATOM 1240 2HB ASN C 501 -12.122 14.790 -96.668 1.00 0.00 H \r\n< ATOM 1241 1HD2 ASN C 501 -8.523 15.943 -96.427 1.00 0.00 H \r\n< ATOM 1242 2HD2 ASN C 501 -9.695 15.537 -95.219 1.00 0.00 H \r\n---\r\n> ATOM 1239 1HB ASN C 501 -11.862 16.027 -95.441 1.00 0.00 H \r\n> ATOM 1240 2HB ASN C 501 -12.125 14.790 -96.663 1.00 0.00 H \r\n> ATOM 1241 1HD2 ASN C 501 -8.562 16.345 -96.387 1.00 0.00 H \r\n> ATOM 1242 2HD2 ASN C 501 -9.756 16.203 -95.141 1.00 0.00 H \r\n1288,1291c1288,1291\r\n< ATOM 1248 CG LYS C 502 -16.425 17.422 -94.273 1.00 0.00 C \r\n< ATOM 1249 CD LYS C 502 -16.984 18.247 -93.123 1.00 0.00 C \r\n< ATOM 1250 CE LYS C 502 -16.266 17.936 -91.818 1.00 0.00 C \r\n< ATOM 1251 NZ LYS C 502 -16.487 16.531 -91.381 1.00 0.00 N \r\n---\r\n> ATOM 1248 CG LYS C 502 -16.318 17.531 -94.307 1.00 0.00 C \r\n> ATOM 1249 CD LYS C 502 -16.610 16.146 -93.748 1.00 0.00 C \r\n> ATOM 1250 CE LYS C 502 -15.814 15.882 -92.478 1.00 0.00 C \r\n> ATOM 1251 NZ LYS C 502 -16.225 16.782 -91.367 1.00 0.00 N \r\n1294,1304c1294,1304\r\n< ATOM 1254 1HB LYS C 502 -16.907 18.841 -95.783 1.00 0.00 H \r\n< ATOM 1255 2HB LYS C 502 -18.172 17.662 -95.464 1.00 0.00 H \r\n< ATOM 1256 1HG LYS C 502 -16.586 16.364 -94.062 1.00 0.00 H \r\n< ATOM 1257 2HG LYS C 502 -15.353 17.600 -94.349 1.00 0.00 H \r\n< ATOM 1258 1HD LYS C 502 -16.870 19.308 -93.348 1.00 0.00 H \r\n< ATOM 1259 2HD LYS C 502 -18.045 18.030 -93.003 1.00 0.00 H \r\n< ATOM 1260 1HE LYS C 502 -15.197 18.101 -91.944 1.00 0.00 H \r\n< ATOM 1261 2HE LYS C 502 -16.625 18.607 -91.037 1.00 0.00 H \r\n< ATOM 1262 1HZ LYS C 502 -15.996 16.366 -90.514 1.00 0.00 H \r\n< ATOM 1263 2HZ LYS C 502 -17.476 16.373 -91.243 1.00 0.00 H \r\n< ATOM 1264 3HZ LYS C 502 -16.141 15.900 -92.089 1.00 0.00 H \r\n---\r\n> ATOM 1254 1HB LYS C 502 -17.014 18.845 -95.828 1.00 0.00 H \r\n> ATOM 1255 2HB LYS C 502 -18.147 17.574 -95.393 1.00 0.00 H \r\n> ATOM 1256 1HG LYS C 502 -15.249 17.616 -94.505 1.00 0.00 H \r\n> ATOM 1257 2HG LYS C 502 -16.592 18.278 -93.562 1.00 0.00 H \r\n> ATOM 1258 1HD LYS C 502 -17.674 16.060 -93.525 1.00 0.00 H \r\n> ATOM 1259 2HD LYS C 502 -16.350 15.392 -94.491 1.00 0.00 H \r\n> ATOM 1260 1HE LYS C 502 -15.961 14.849 -92.166 1.00 0.00 H \r\n> ATOM 1261 2HE LYS C 502 -14.753 16.031 -92.676 1.00 0.00 H \r\n> ATOM 1262 1HZ LYS C 502 -15.675 16.576 -90.545 1.00 0.00 H \r\n> ATOM 1263 2HZ LYS C 502 -16.076 17.744 -91.639 1.00 0.00 H \r\n> ATOM 1264 3HZ LYS C 502 -17.203 16.639 -91.161 1.00 0.00 H \r\n1309c1309\r\n< ATOM 1269 CB ALA C 503 -20.081 15.225 -99.661 1.00 0.00 C \r\n---\r\n> ATOM 1269 CB ALA C 503 -20.078 15.223 -99.676 1.00 0.00 C \r\n1312,1314c1312,1314\r\n< ATOM 1272 1HB ALA C 503 -20.744 15.346-100.518 1.00 0.00 H \r\n< ATOM 1273 2HB ALA C 503 -19.326 14.473 -99.889 1.00 0.00 H \r\n< ATOM 1274 3HB ALA C 503 -20.661 14.906 -98.797 1.00 0.00 H \r\n---\r\n> ATOM 1272 1HB ALA C 503 -20.745 15.351-100.529 1.00 0.00 H \r\n> ATOM 1273 2HB ALA C 503 -19.321 14.477 -99.916 1.00 0.00 H \r\n> ATOM 1274 3HB ALA C 503 -20.654 14.891 -98.814 1.00 0.00 H \r\n2313,2319c2313,2319\r\n< ATOM 2273 CB ARG C 568 -25.051 24.611 -92.250 1.00 0.00 C \r\n< ATOM 2274 CG ARG C 568 -24.221 23.342 -92.141 1.00 0.00 C \r\n< ATOM 2275 CD ARG C 568 -24.063 22.674 -93.458 1.00 0.00 C \r\n< ATOM 2276 NE ARG C 568 -23.283 21.451 -93.356 1.00 0.00 N \r\n< ATOM 2277 CZ ARG C 568 -21.940 21.390 -93.448 1.00 0.00 C \r\n< ATOM 2278 NH1 ARG C 568 -21.244 22.489 -93.642 1.00 0.00 N \r\n< ATOM 2279 NH2 ARG C 568 -21.323 20.227 -93.341 1.00 0.00 N \r\n---\r\n> ATOM 2273 CB ARG C 568 -25.051 24.610 -92.248 1.00 0.00 C \r\n> ATOM 2274 CG ARG C 568 -24.201 23.351 -92.298 1.00 0.00 C \r\n> ATOM 2275 CD ARG C 568 -22.750 23.664 -92.243 1.00 0.00 C \r\n> ATOM 2276 NE ARG C 568 -22.357 24.181 -90.942 1.00 0.00 N \r\n> ATOM 2277 CZ ARG C 568 -22.012 23.417 -89.887 1.00 0.00 C \r\n> ATOM 2278 NH1 ARG C 568 -22.018 22.107 -89.995 1.00 0.00 N \r\n> ATOM 2279 NH2 ARG C 568 -21.669 23.985 -88.744 1.00 0.00 N \r\n2322,2332c2322,2332\r\n< ATOM 2282 1HB ARG C 568 -24.658 25.192 -93.084 1.00 0.00 H \r\n< ATOM 2283 2HB ARG C 568 -24.888 25.191 -91.342 1.00 0.00 H \r\n< ATOM 2284 1HG ARG C 568 -23.229 23.588 -91.760 1.00 0.00 H \r\n< ATOM 2285 2HG ARG C 568 -24.709 22.645 -91.459 1.00 0.00 H \r\n< ATOM 2286 1HD ARG C 568 -25.044 22.420 -93.857 1.00 0.00 H \r\n< ATOM 2287 2HD ARG C 568 -23.554 23.347 -94.148 1.00 0.00 H \r\n< ATOM 2288 HE ARG C 568 -23.784 20.586 -93.206 1.00 0.00 H \r\n< ATOM 2289 1HH1 ARG C 568 -21.716 23.378 -93.724 1.00 0.00 H \r\n< ATOM 2290 2HH1 ARG C 568 -20.238 22.443 -93.711 1.00 0.00 H \r\n< ATOM 2291 1HH2 ARG C 568 -21.858 19.382 -93.191 1.00 0.00 H \r\n< ATOM 2292 2HH2 ARG C 568 -20.317 20.181 -93.410 1.00 0.00 H \r\n---\r\n> ATOM 2282 1HB ARG C 568 -24.681 25.288 -93.016 1.00 0.00 H \r\n> ATOM 2283 2HB ARG C 568 -24.880 25.086 -91.282 1.00 0.00 H \r\n> ATOM 2284 1HG ARG C 568 -24.447 22.712 -91.449 1.00 0.00 H \r\n> ATOM 2285 2HG ARG C 568 -24.401 22.813 -93.226 1.00 0.00 H \r\n> ATOM 2286 1HD ARG C 568 -22.175 22.760 -92.438 1.00 0.00 H \r\n> ATOM 2287 2HD ARG C 568 -22.512 24.415 -92.995 1.00 0.00 H \r\n> ATOM 2288 HE ARG C 568 -22.340 25.185 -90.821 1.00 0.00 H \r\n> ATOM 2289 1HH1 ARG C 568 -22.281 21.673 -90.868 1.00 0.00 H \r\n> ATOM 2290 2HH1 ARG C 568 -21.760 21.534 -89.204 1.00 0.00 H \r\n> ATOM 2291 1HH2 ARG C 568 -21.664 24.992 -88.661 1.00 0.00 H \r\n> ATOM 2292 2HH2 ARG C 568 -21.411 23.412 -87.954 1.00 0.00 H \r\n2364,2366c2364,2366\r\n< ATOM 2324 CG ASN C 572 -19.197 15.297 -85.560 1.00 0.00 C \r\n< ATOM 2325 OD1 ASN C 572 -18.639 14.564 -84.743 1.00 0.00 O \r\n< ATOM 2326 ND2 ASN C 572 -18.584 15.756 -86.648 1.00 0.00 N \r\n---\r\n> ATOM 2324 CG ASN C 572 -19.206 15.265 -85.556 1.00 0.00 C \r\n> ATOM 2325 OD1 ASN C 572 -18.658 14.541 -84.724 1.00 0.00 O \r\n> ATOM 2326 ND2 ASN C 572 -18.589 15.685 -86.657 1.00 0.00 N \r\n2369,2371c2369,2371\r\n< ATOM 2329 1HB ASN C 572 -20.676 16.678 -84.892 1.00 0.00 H \r\n< ATOM 2330 2HB ASN C 572 -21.122 14.988 -84.703 1.00 0.00 H \r\n< ATOM 2331 1HD2 ASN C 572 -18.650 16.725 -86.888 1.00 0.00 H \r\n---\r\n> ATOM 2329 1HB ASN C 572 -20.656 16.685 -84.904 1.00 0.00 H \r\n> ATOM 2330 2HB ASN C 572 -21.136 15.007 -84.694 1.00 0.00 H \r\n> ATOM 2331 2HD2 ASN C 572 -18.181 15.023 -87.285 1.00 0.00 H \r\n2376,2379c2376,2379\r\n< ATOM 2336 CB ASP C 573 -24.153 13.180 -89.834 1.00 0.00 C \r\n< ATOM 2337 CG ASP C 573 -24.064 14.408 -90.720 1.00 0.00 C \r\n< ATOM 2338 OD1 ASP C 573 -24.533 15.485 -90.289 1.00 0.00 O \r\n< ATOM 2339 OD2 ASP C 573 -23.530 14.302 -91.845 1.00 0.00 O \r\n---\r\n> ATOM 2336 CB ASP C 573 -24.140 13.178 -89.846 1.00 0.00 C \r\n> ATOM 2337 CG ASP C 573 -25.461 13.411 -89.125 1.00 0.00 C \r\n> ATOM 2338 OD1 ASP C 573 -25.511 13.201 -87.936 1.00 0.00 O \r\n> ATOM 2339 OD2 ASP C 573 -26.407 13.797 -89.769 1.00 0.00 O \r\n2382,2383c2382,2383\r\n< ATOM 2342 1HB ASP C 573 -24.221 12.295 -90.467 1.00 0.00 H \r\n< ATOM 2343 2HB ASP C 573 -25.072 13.235 -89.250 1.00 0.00 H \r\n---\r\n> ATOM 2342 1HB ASP C 573 -23.964 14.010 -90.529 1.00 0.00 H \r\n> ATOM 2343 2HB ASP C 573 -24.227 12.273 -90.449 1.00 0.00 H \r\n2389,2391c2389,2391\r\n< ATOM 2349 CG ASP C 574 -20.474 8.447 -89.182 1.00 0.00 C \r\n< ATOM 2350 OD1 ASP C 574 -21.598 8.628 -89.587 1.00 0.00 O \r\n< ATOM 2351 OD2 ASP C 574 -20.029 7.353 -88.931 1.00 0.00 O \r\n---\r\n> ATOM 2349 CG ASP C 574 -19.274 10.034 -87.535 1.00 0.00 C \r\n> ATOM 2350 OD1 ASP C 574 -19.085 11.197 -87.271 1.00 0.00 O \r\n> ATOM 2351 OD2 ASP C 574 -19.238 9.153 -86.709 1.00 0.00 O \r\n2394,2395c2394,2395\r\n< ATOM 2354 1HB ASP C 574 -18.549 9.376 -89.224 1.00 0.00 H \r\n< ATOM 2355 2HB ASP C 574 -19.595 9.936 -87.926 1.00 0.00 H \r\n---\r\n> ATOM 2354 1HB ASP C 574 -20.369 8.912 -88.989 1.00 0.00 H \r\n> ATOM 2355 2HB ASP C 574 -18.686 9.196 -89.411 1.00 0.00 H \r\n2401,2403c2401,2403\r\n< ATOM 2361 CG ASN C 575 -22.615 8.762 -94.231 1.00 0.00 C \r\n< ATOM 2362 OD1 ASN C 575 -21.941 7.914 -93.650 1.00 0.00 O \r\n< ATOM 2363 ND2 ASN C 575 -23.666 8.452 -94.983 1.00 0.00 N \r\n---\r\n> ATOM 2361 CG ASN C 575 -23.320 9.839 -93.087 1.00 0.00 C \r\n> ATOM 2362 OD1 ASN C 575 -24.029 8.849 -93.257 1.00 0.00 O \r\n> ATOM 2363 ND2 ASN C 575 -23.411 10.610 -92.009 1.00 0.00 N \r\n2406,2408c2406,2408\r\n< ATOM 2366 1HB ASN C 575 -23.042 10.730 -93.512 1.00 0.00 H \r\n< ATOM 2367 2HB ASN C 575 -22.315 10.686 -95.113 1.00 0.00 H \r\n< ATOM 2368 1HD2 ASN C 575 -24.279 7.713 -94.704 1.00 0.00 H \r\n---\r\n> ATOM 2366 1HB ASN C 575 -22.616 11.146 -94.625 1.00 0.00 H \r\n> ATOM 2367 2HB ASN C 575 -22.205 9.454 -94.869 1.00 0.00 H \r\n> ATOM 2368 2HD2 ASN C 575 -24.293 11.000 -91.746 1.00 0.00 H \r\n2415,2416c2415,2416\r\n< ATOM 2375 OD1 ASP C 576 -17.778 13.571 -91.538 1.00 0.00 O \r\n< ATOM 2376 OD2 ASP C 576 -16.197 12.751 -92.698 1.00 0.00 O \r\n---\r\n> ATOM 2375 OD1 ASP C 576 -17.795 13.538 -91.539 1.00 0.00 O \r\n> ATOM 2376 OD2 ASP C 576 -16.179 12.785 -92.696 1.00 0.00 O \r\n2419,2420c2419,2420\r\n< ATOM 2379 1HB ASP C 576 -17.846 12.959 -94.622 1.00 0.00 H \r\n< ATOM 2380 2HB ASP C 576 -17.495 14.643 -94.261 1.00 0.00 H \r\n---\r\n> ATOM 2379 1HB ASP C 576 -17.846 12.958 -94.622 1.00 0.00 H \r\n> ATOM 2380 2HB ASP C 576 -17.495 14.643 -94.262 1.00 0.00 H \r\n2425,2427c2425,2427\r\n< ATOM 2385 CB THR C 577 -23.037 13.931 -96.858 1.00 0.00 C \r\n< ATOM 2386 OG1 THR C 577 -22.264 12.805 -97.292 1.00 0.00 O \r\n< ATOM 2387 CG2 THR C 577 -23.769 14.529 -98.050 1.00 0.00 C \r\n---\r\n> ATOM 2385 CB THR C 577 -23.038 13.932 -96.858 1.00 0.00 C \r\n> ATOM 2386 OG1 THR C 577 -22.265 12.805 -97.293 1.00 0.00 O \r\n> ATOM 2387 CG2 THR C 577 -23.769 14.530 -98.050 1.00 0.00 C \r\n2430,2434c2430,2434\r\n< ATOM 2390 HB THR C 577 -23.767 13.592 -96.123 1.00 0.00 H \r\n< ATOM 2391 HG1 THR C 577 -21.431 12.785 -96.814 1.00 0.00 H \r\n< ATOM 2392 1HG2 THR C 577 -24.421 13.776 -98.491 1.00 0.00 H \r\n< ATOM 2393 2HG2 THR C 577 -24.367 15.379 -97.721 1.00 0.00 H \r\n< ATOM 2394 3HG2 THR C 577 -23.044 14.861 -98.792 1.00 0.00 H \r\n---\r\n> ATOM 2390 HB THR C 577 -23.768 13.594 -96.123 1.00 0.00 H \r\n> ATOM 2391 HG1 THR C 577 -22.746 11.996 -97.103 1.00 0.00 H \r\n> ATOM 2392 1HG2 THR C 577 -24.422 13.777 -98.492 1.00 0.00 H \r\n> ATOM 2393 2HG2 THR C 577 -24.367 15.381 -97.721 1.00 0.00 H \r\n> ATOM 2394 3HG2 THR C 577 -23.045 14.862 -98.792 1.00 0.00 H \r\n2439,2443c2439,2443\r\n< ATOM 2399 CB GLU C 578 -21.883 19.704 -95.166 1.00 0.00 C \r\n< ATOM 2400 CG GLU C 578 -22.423 21.004 -94.588 1.00 0.00 C \r\n< ATOM 2401 CD GLU C 578 -22.668 20.930 -93.107 1.00 0.00 C \r\n< ATOM 2402 OE1 GLU C 578 -23.615 20.293 -92.711 1.00 0.00 O \r\n< ATOM 2403 OE2 GLU C 578 -21.906 21.510 -92.369 1.00 0.00 O \r\n---\r\n> ATOM 2399 CB GLU C 578 -21.881 19.702 -95.149 1.00 0.00 C \r\n> ATOM 2400 CG GLU C 578 -20.771 19.600 -94.113 1.00 0.00 C \r\n> ATOM 2401 CD GLU C 578 -21.272 19.837 -92.700 1.00 0.00 C \r\n> ATOM 2402 OE1 GLU C 578 -22.415 20.316 -92.544 1.00 0.00 O \r\n> ATOM 2403 OE2 GLU C 578 -20.522 19.544 -91.745 1.00 0.00 O \r\n2446,2449c2446,2449\r\n< ATOM 2406 1HB GLU C 578 -20.981 19.442 -94.612 1.00 0.00 H \r\n< ATOM 2407 2HB GLU C 578 -21.590 19.893 -96.198 1.00 0.00 H \r\n< ATOM 2408 1HG GLU C 578 -21.709 21.803 -94.787 1.00 0.00 H \r\n< ATOM 2409 2HG GLU C 578 -23.355 21.254 -95.093 1.00 0.00 H \r\n---\r\n> ATOM 2406 1HB GLU C 578 -21.419 19.764 -96.134 1.00 0.00 H \r\n> ATOM 2407 2HB GLU C 578 -22.417 20.636 -94.979 1.00 0.00 H \r\n> ATOM 2408 1HG GLU C 578 -20.325 18.607 -94.171 1.00 0.00 H \r\n> ATOM 2409 2HG GLU C 578 -19.999 20.329 -94.351 1.00 0.00 H \r\n2538,2633c2538,2633\r\n< HETATM 2498 C1 Glc D 585 -24.473 7.227 -94.673 1.00 0.00 C \r\n< HETATM 2499 C2 Glc D 585 -25.807 7.706 -94.101 1.00 0.00 C \r\n< HETATM 2500 C3 Glc D 585 -26.688 6.570 -93.730 1.00 0.00 C \r\n< HETATM 2501 C4 Glc D 585 -26.967 5.831 -95.027 1.00 0.00 C \r\n< HETATM 2502 O4 Glc D 585 -27.809 4.759 -94.745 1.00 0.00 O \r\n< HETATM 2503 C5 Glc D 585 -25.627 5.324 -95.650 1.00 0.00 C \r\n< HETATM 2504 O5 Glc D 585 -24.750 6.448 -95.874 1.00 0.00 O \r\n< HETATM 2505 O3 Glc D 585 -27.913 7.072 -93.141 1.00 0.00 O \r\n< HETATM 2506 C6 Glc D 585 -25.870 4.659 -97.062 1.00 0.00 C \r\n< HETATM 2507 O6 Glc D 585 -26.444 5.550 -98.085 1.00 0.00 O \r\n< HETATM 2508 N2 Glc D 585 -25.562 8.399 -92.988 1.00 0.00 N \r\n< HETATM 2509 CN2 Glc D 585 -25.954 9.650 -92.961 1.00 0.00 C \r\n< HETATM 2510 CAN2 Glc D 585 -25.724 10.505 -91.754 1.00 0.00 C \r\n< HETATM 2511 OCN2 Glc D 585 -26.502 10.119 -93.962 1.00 0.00 O \r\n< HETATM 2512 H1 Glc D 585 -23.928 6.614 -93.941 1.00 0.00 H \r\n< HETATM 2513 H2 Glc D 585 -26.330 8.328 -94.841 1.00 0.00 H \r\n< HETATM 2514 H3 Glc D 585 -26.185 5.913 -93.006 1.00 0.00 H \r\n< HETATM 2515 H4 Glc D 585 -27.454 6.519 -95.733 1.00 0.00 H \r\n< HETATM 2516 H5 Glc D 585 -25.146 4.619 -94.957 1.00 0.00 H \r\n< HETATM 2517 HO3 Glc D 585 -28.362 7.653 -93.830 1.00 0.00 H \r\n< HETATM 2518 1H6 Glc D 585 -26.546 3.802 -96.931 1.00 0.00 H \r\n< HETATM 2519 2H6 Glc D 585 -24.900 4.299 -97.431 1.00 0.00 H \r\n< HETATM 2520 HO6 Glc D 585 -26.571 5.046 -98.970 1.00 0.00 H \r\n< HETATM 2521 HN2 Glc D 585 -25.090 7.986 -92.222 1.00 0.00 H \r\n< HETATM 2522 1HC2 Glc D 585 -24.784 10.208 -91.268 1.00 0.00 H \r\n< HETATM 2523 2HC2 Glc D 585 -26.532 10.340 -91.028 1.00 0.00 H \r\n< HETATM 2524 3HC2 Glc D 585 -25.735 11.564 -92.048 1.00 0.00 H \r\n< HETATM 2525 C1 Glc D 586 -27.010 3.714 -94.025 1.00 0.00 C \r\n< HETATM 2526 C2 Glc D 586 -27.968 2.815 -93.244 1.00 0.00 C \r\n< HETATM 2527 C3 Glc D 586 -27.242 1.779 -92.466 1.00 0.00 C \r\n< HETATM 2528 C4 Glc D 586 -26.524 0.925 -93.496 1.00 0.00 C \r\n< HETATM 2529 O4 Glc D 586 -25.837 -0.081 -92.824 1.00 0.00 O \r\n< HETATM 2530 C5 Glc D 586 -25.533 1.808 -94.321 1.00 0.00 C \r\n< HETATM 2531 O5 Glc D 586 -26.262 2.879 -94.957 1.00 0.00 O \r\n< HETATM 2532 O3 Glc D 586 -28.186 0.990 -91.700 1.00 0.00 O \r\n< HETATM 2533 C6 Glc D 586 -24.861 0.976 -95.483 1.00 0.00 C \r\n< HETATM 2534 O6 Glc D 586 -25.793 0.412 -96.474 1.00 0.00 O \r\n< HETATM 2535 N2 Glc D 586 -28.637 3.571 -92.372 1.00 0.00 N \r\n< HETATM 2536 CN2 Glc D 586 -29.944 3.597 -92.481 1.00 0.00 C \r\n< HETATM 2537 CAN2 Glc D 586 -30.780 4.422 -91.554 1.00 0.00 C \r\n< HETATM 2538 OCN2 Glc D 586 -30.474 2.940 -93.381 1.00 0.00 O \r\n< HETATM 2539 H1 Glc D 586 -26.328 4.223 -93.328 1.00 0.00 H \r\n< HETATM 2540 H2 Glc D 586 -28.658 2.313 -93.937 1.00 0.00 H \r\n< HETATM 2541 H3 Glc D 586 -26.525 2.247 -91.778 1.00 0.00 H \r\n< HETATM 2542 H4 Glc D 586 -27.267 0.487 -94.177 1.00 0.00 H \r\n< HETATM 2543 H5 Glc D 586 -24.774 2.234 -93.647 1.00 0.00 H \r\n< HETATM 2544 HO3 Glc D 586 -28.819 0.560 -92.355 1.00 0.00 H \r\n< HETATM 2545 1H6 Glc D 586 -24.292 0.147 -95.034 1.00 0.00 H \r\n< HETATM 2546 2H6 Glc D 586 -24.165 1.642 -96.011 1.00 0.00 H \r\n< HETATM 2547 HO6 Glc D 586 -26.324 1.160 -96.935 1.00 0.00 H \r\n< HETATM 2548 HN2 Glc D 586 -28.163 4.098 -91.682 1.00 0.00 H \r\n< HETATM 2549 1HC2 Glc D 586 -30.229 5.331 -91.274 1.00 0.00 H \r\n< HETATM 2550 2HC2 Glc D 586 -30.967 3.859 -90.629 1.00 0.00 H \r\n< HETATM 2551 3HC2 Glc D 586 -31.748 4.640 -92.027 1.00 0.00 H \r\n< HETATM 2552 C1 Man D 587 -24.638 0.532 -92.164 1.00 0.00 C \r\n< HETATM 2553 C2 Man D 587 -24.462 -0.096 -90.782 1.00 0.00 C \r\n< HETATM 2554 C3 Man D 587 -23.317 0.495 -90.047 1.00 0.00 C \r\n< HETATM 2555 O3 Man D 587 -23.227 -0.090 -88.725 1.00 0.00 O \r\n< HETATM 2556 C4 Man D 587 -22.089 0.167 -90.877 1.00 0.00 C \r\n< HETATM 2557 C5 Man D 587 -22.226 0.789 -92.303 1.00 0.00 C \r\n< HETATM 2558 O5 Man D 587 -23.423 0.285 -92.931 1.00 0.00 O \r\n< HETATM 2559 O2 Man D 587 -24.219 -1.404 -90.966 1.00 0.00 O \r\n< HETATM 2560 O4 Man D 587 -20.972 0.682 -90.225 1.00 0.00 O \r\n< HETATM 2561 C6 Man D 587 -21.022 0.361 -93.231 1.00 0.00 C \r\n< HETATM 2562 O6 Man D 587 -21.385 -0.484 -94.382 1.00 0.00 O \r\n< HETATM 2563 H1 Man D 587 -24.808 1.619 -92.064 1.00 0.00 H \r\n< HETATM 2564 H2 Man D 587 -25.391 0.050 -90.209 1.00 0.00 H \r\n< HETATM 2565 H3 Man D 587 -23.442 1.583 -89.951 1.00 0.00 H \r\n< HETATM 2566 H4 Man D 587 -22.001 -0.926 -90.969 1.00 0.00 H \r\n< HETATM 2567 H5 Man D 587 -22.292 1.884 -92.218 1.00 0.00 H \r\n< HETATM 2568 HO2 Man D 587 -24.984 -1.822 -91.445 1.00 0.00 H \r\n< HETATM 2569 HO4 Man D 587 -20.163 0.463 -90.771 1.00 0.00 H \r\n< HETATM 2570 1H6 Man D 587 -20.289 -0.185 -92.619 1.00 0.00 H \r\n< HETATM 2571 2H6 Man D 587 -20.556 1.278 -93.617 1.00 0.00 H \r\n< HETATM 2572 C1 Man D 588 -24.452 0.326 -87.966 1.00 0.00 C \r\n< HETATM 2573 C2 Man D 588 -24.777 1.778 -88.316 1.00 0.00 C \r\n< HETATM 2574 C3 Man D 588 -23.699 2.704 -87.888 1.00 0.00 C \r\n< HETATM 2575 C4 Man D 588 -23.636 2.583 -86.376 1.00 0.00 C \r\n< HETATM 2576 O4 Man D 588 -22.650 3.448 -85.910 1.00 0.00 O \r\n< HETATM 2577 C5 Man D 588 -23.307 1.111 -85.971 1.00 0.00 C \r\n< HETATM 2578 O5 Man D 588 -24.311 0.231 -86.518 1.00 0.00 O \r\n< HETATM 2579 O2 Man D 588 -25.902 2.104 -87.659 1.00 0.00 O \r\n< HETATM 2580 O3 Man D 588 -24.026 4.058 -88.291 1.00 0.00 O \r\n< HETATM 2581 C6 Man D 588 -23.357 0.925 -84.404 1.00 0.00 C \r\n< HETATM 2582 O6 Man D 588 -23.058 -0.435 -83.923 1.00 0.00 O \r\n< HETATM 2583 H1 Man D 588 -25.277 -0.326 -88.284 1.00 0.00 H \r\n< HETATM 2584 H2 Man D 588 -24.926 1.852 -89.403 1.00 0.00 H \r\n< HETATM 2585 H3 Man D 588 -22.741 2.415 -88.343 1.00 0.00 H \r\n< HETATM 2586 H4 Man D 588 -24.612 2.862 -85.954 1.00 0.00 H \r\n< HETATM 2587 HO4 Man D 588 -22.228 3.939 -86.737 1.00 0.00 H \r\n< HETATM 2588 H5 Man D 588 -22.321 0.833 -86.373 1.00 0.00 H \r\n< HETATM 2589 HO2 Man D 588 -26.641 1.502 -87.944 1.00 0.00 H \r\n< HETATM 2590 HO3 Man D 588 -23.272 4.652 -87.985 1.00 0.00 H \r\n< HETATM 2591 1H6 Man D 588 -24.361 1.202 -84.052 1.00 0.00 H \r\n< HETATM 2592 2H6 Man D 588 -22.619 1.610 -83.964 1.00 0.00 H \r\n< HETATM 2593 HO6 Man D 588 -23.730 -1.109 -84.309 1.00 0.00 H \r\n---\r\n> HETATM 2498 C1 Glc D 585 -22.190 10.897 -91.187 1.00 0.00 C \r\n> HETATM 2499 C2 Glc D 585 -21.794 9.587 -90.507 1.00 0.00 C \r\n> HETATM 2500 C3 Glc D 585 -20.603 9.755 -89.638 1.00 0.00 C \r\n> HETATM 2501 C4 Glc D 585 -19.474 10.164 -90.567 1.00 0.00 C \r\n> HETATM 2502 O4 Glc D 585 -18.318 10.319 -89.809 1.00 0.00 O \r\n> HETATM 2503 C5 Glc D 585 -19.838 11.502 -91.289 1.00 0.00 C \r\n> HETATM 2504 O5 Glc D 585 -21.072 11.331 -92.017 1.00 0.00 O \r\n> HETATM 2505 O3 Glc D 585 -20.302 8.503 -88.971 1.00 0.00 O \r\n> HETATM 2506 C6 Glc D 585 -18.741 11.891 -92.356 1.00 0.00 C \r\n> HETATM 2507 O6 Glc D 585 -18.480 10.874 -93.389 1.00 0.00 O \r\n> HETATM 2508 N2 Glc D 585 -22.803 9.197 -89.726 1.00 0.00 N \r\n> HETATM 2509 CN2 Glc D 585 -23.336 8.024 -89.974 1.00 0.00 C \r\n> HETATM 2510 CAN2 Glc D 585 -24.485 7.512 -89.164 1.00 0.00 C \r\n> HETATM 2511 OCN2 Glc D 585 -22.883 7.356 -90.907 1.00 0.00 O \r\n> HETATM 2512 H1 Glc D 585 -22.433 11.669 -90.443 1.00 0.00 H \r\n> HETATM 2513 H2 Glc D 585 -21.571 8.823 -91.265 1.00 0.00 H \r\n> HETATM 2514 H3 Glc D 585 -20.785 10.530 -88.879 1.00 0.00 H \r\n> HETATM 2515 H4 Glc D 585 -19.330 9.378 -91.322 1.00 0.00 H \r\n> HETATM 2516 H5 Glc D 585 -19.964 12.298 -90.540 1.00 0.00 H \r\n> HETATM 2517 HO3 Glc D 585 -20.139 7.813 -89.687 1.00 0.00 H \r\n> HETATM 2518 1H6 Glc D 585 -17.799 12.097 -91.827 1.00 0.00 H \r\n> HETATM 2519 2H6 Glc D 585 -19.077 12.807 -92.860 1.00 0.00 H \r\n> HETATM 2520 HO6 Glc D 585 -18.134 10.007 -92.960 1.00 0.00 H \r\n> HETATM 2521 HN2 Glc D 585 -23.143 9.779 -89.001 1.00 0.00 H \r\n> HETATM 2522 1HC2 Glc D 585 -25.119 8.354 -88.853 1.00 0.00 H \r\n> HETATM 2523 2HC2 Glc D 585 -24.106 7.036 -88.249 1.00 0.00 H \r\n> HETATM 2524 3HC2 Glc D 585 -25.035 6.757 -89.743 1.00 0.00 H \r\n> HETATM 2525 C1 Glc D 586 -17.238 9.481 -90.426 1.00 0.00 C \r\n> HETATM 2526 C2 Glc D 586 -16.259 9.059 -89.332 1.00 0.00 C \r\n> HETATM 2527 C3 Glc D 586 -15.132 8.260 -89.877 1.00 0.00 C \r\n> HETATM 2528 C4 Glc D 586 -15.765 7.007 -90.457 1.00 0.00 C \r\n> HETATM 2529 O4 Glc D 586 -14.750 6.205 -90.970 1.00 0.00 O \r\n> HETATM 2530 C5 Glc D 586 -16.779 7.393 -91.581 1.00 0.00 C \r\n> HETATM 2531 O5 Glc D 586 -17.783 8.275 -91.037 1.00 0.00 O \r\n> HETATM 2532 O3 Glc D 586 -14.203 7.933 -88.814 1.00 0.00 O \r\n> HETATM 2533 C6 Glc D 586 -17.545 6.122 -92.119 1.00 0.00 C \r\n> HETATM 2534 O6 Glc D 586 -18.524 6.383 -93.189 1.00 0.00 O \r\n> HETATM 2535 N2 Glc D 586 -15.738 10.159 -88.786 1.00 0.00 N \r\n> HETATM 2536 CN2 Glc D 586 -15.835 10.287 -87.484 1.00 0.00 C \r\n> HETATM 2537 CAN2 Glc D 586 -15.357 11.523 -86.792 1.00 0.00 C \r\n> HETATM 2538 OCN2 Glc D 586 -16.349 9.369 -86.839 1.00 0.00 O \r\n> HETATM 2539 H1 Glc D 586 -16.715 10.093 -91.176 1.00 0.00 H \r\n> HETATM 2540 H2 Glc D 586 -16.781 8.456 -88.574 1.00 0.00 H \r\n> HETATM 2541 H3 Glc D 586 -14.601 8.826 -90.656 1.00 0.00 H \r\n> HETATM 2542 H4 Glc D 586 -16.300 6.475 -89.657 1.00 0.00 H \r\n> HETATM 2543 H5 Glc D 586 -16.244 7.909 -92.394 1.00 0.00 H \r\n> HETATM 2544 HO3 Glc D 586 -13.866 8.802 -88.433 1.00 0.00 H \r\n> HETATM 2545 1H6 Glc D 586 -18.073 5.651 -91.277 1.00 0.00 H \r\n> HETATM 2546 2H6 Glc D 586 -16.795 5.421 -92.510 1.00 0.00 H \r\n> HETATM 2547 HO6 Glc D 586 -19.251 7.030 -92.862 1.00 0.00 H \r\n> HETATM 2548 HN2 Glc D 586 -15.309 10.854 -89.345 1.00 0.00 H \r\n> HETATM 2549 1HC2 Glc D 586 -15.511 12.393 -87.446 1.00 0.00 H \r\n> HETATM 2550 2HC2 Glc D 586 -14.277 11.445 -86.604 1.00 0.00 H \r\n> HETATM 2551 3HC2 Glc D 586 -15.869 11.624 -85.823 1.00 0.00 H \r\n> HETATM 2552 C1 Man D 587 -14.586 5.022 -90.062 1.00 0.00 C \r\n> HETATM 2553 C2 Man D 587 -15.670 3.997 -90.387 1.00 0.00 C \r\n> HETATM 2554 C3 Man D 587 -15.598 2.813 -89.495 1.00 0.00 C \r\n> HETATM 2555 O3 Man D 587 -16.679 1.899 -89.803 1.00 0.00 O \r\n> HETATM 2556 C4 Man D 587 -14.247 2.178 -89.772 1.00 0.00 C \r\n> HETATM 2557 C5 Man D 587 -13.104 3.195 -89.455 1.00 0.00 C \r\n> HETATM 2558 O5 Man D 587 -13.288 4.383 -90.251 1.00 0.00 O \r\n> HETATM 2559 O2 Man D 587 -15.469 3.589 -91.650 1.00 0.00 O \r\n> HETATM 2560 O4 Man D 587 -14.127 1.044 -88.974 1.00 0.00 O \r\n> HETATM 2561 C6 Man D 587 -11.692 2.607 -89.851 1.00 0.00 C \r\n> HETATM 2562 O6 Man D 587 -11.697 1.200 -90.290 1.00 0.00 O \r\n> HETATM 2563 H1 Man D 587 -14.690 5.363 -89.016 1.00 0.00 H \r\n> HETATM 2564 H2 Man D 587 -16.653 4.482 -90.287 1.00 0.00 H \r\n> HETATM 2565 H3 Man D 587 -15.675 3.120 -88.442 1.00 0.00 H \r\n> HETATM 2566 H4 Man D 587 -14.195 1.899 -90.835 1.00 0.00 H \r\n> HETATM 2567 H5 Man D 587 -13.138 3.461 -88.388 1.00 0.00 H \r\n> HETATM 2568 HO2 Man D 587 -15.519 4.369 -92.265 1.00 0.00 H \r\n> HETATM 2569 HO4 Man D 587 -13.237 0.626 -89.157 1.00 0.00 H \r\n> HETATM 2570 1H6 Man D 587 -11.023 2.696 -88.984 1.00 0.00 H \r\n> HETATM 2571 2H6 Man D 587 -11.297 3.217 -90.675 1.00 0.00 H \r\n> HETATM 2572 C1 Man D 588 -16.831 0.974 -88.632 1.00 0.00 C \r\n> HETATM 2573 C2 Man D 588 -16.528 -0.452 -89.089 1.00 0.00 C \r\n> HETATM 2574 C3 Man D 588 -17.500 -0.924 -90.108 1.00 0.00 C \r\n> HETATM 2575 C4 Man D 588 -18.849 -0.924 -89.413 1.00 0.00 C \r\n> HETATM 2576 O4 Man D 588 -19.805 -1.378 -90.317 1.00 0.00 O \r\n> HETATM 2577 C5 Man D 588 -19.200 0.518 -88.925 1.00 0.00 C \r\n> HETATM 2578 O5 Man D 588 -18.162 0.986 -88.038 1.00 0.00 O \r\n> HETATM 2579 O2 Man D 588 -16.627 -1.246 -88.011 1.00 0.00 O \r\n> HETATM 2580 O3 Man D 588 -17.139 -2.256 -90.551 1.00 0.00 O \r\n> HETATM 2581 C6 Man D 588 -20.539 0.528 -88.089 1.00 0.00 C \r\n> HETATM 2582 O6 Man D 588 -20.955 1.848 -87.585 1.00 0.00 O \r\n> HETATM 2583 H1 Man D 588 -16.101 1.282 -87.869 1.00 0.00 H \r\n> HETATM 2584 H2 Man D 588 -15.509 -0.480 -89.501 1.00 0.00 H \r\n> HETATM 2585 H3 Man D 588 -17.507 -0.247 -90.974 1.00 0.00 H \r\n> HETATM 2586 H4 Man D 588 -18.803 -1.596 -88.544 1.00 0.00 H \r\n> HETATM 2587 HO4 Man D 588 -19.321 -1.591 -91.225 1.00 0.00 H \r\n> HETATM 2588 H5 Man D 588 -19.268 1.190 -89.794 1.00 0.00 H \r\n> HETATM 2589 HO2 Man D 588 -15.971 -0.955 -87.321 1.00 0.00 H \r\n> HETATM 2590 HO3 Man D 588 -16.214 -2.200 -90.947 1.00 0.00 H \r\n> HETATM 2591 1H6 Man D 588 -20.419 -0.147 -87.230 1.00 0.00 H \r\n> HETATM 2592 2H6 Man D 588 -21.339 0.145 -88.738 1.00 0.00 H \r\n> HETATM 2593 HO6 Man D 588 -20.234 2.241 -86.968 1.00 0.00 H \r\n2635,2676c2635,2676\r\n< HETATM 2595 C1 Man E 589 -20.676 -1.804 -94.309 1.00 0.00 C \r\n< HETATM 2596 C2 Man E 589 -19.704 -1.905 -95.484 1.00 0.00 C \r\n< HETATM 2597 C3 Man E 589 -20.411 -1.895 -96.789 1.00 0.00 C \r\n< HETATM 2598 O3 Man E 589 -19.447 -1.935 -97.870 1.00 0.00 O \r\n< HETATM 2599 C4 Man E 589 -21.286 -3.137 -96.788 1.00 0.00 C \r\n< HETATM 2600 C5 Man E 589 -22.297 -3.076 -95.598 1.00 0.00 C \r\n< HETATM 2601 O5 Man E 589 -21.568 -2.957 -94.359 1.00 0.00 O \r\n< HETATM 2602 O2 Man E 589 -19.054 -3.075 -95.364 1.00 0.00 O \r\n< HETATM 2603 O4 Man E 589 -21.964 -3.192 -98.002 1.00 0.00 O \r\n< HETATM 2604 C6 Man E 589 -23.137 -4.409 -95.495 1.00 0.00 C \r\n< HETATM 2605 O6 Man E 589 -23.353 -5.115 -96.771 1.00 0.00 O \r\n< HETATM 2606 H1 Man E 589 -20.126 -1.863 -93.358 1.00 0.00 H \r\n< HETATM 2607 H2 Man E 589 -19.000 -1.062 -95.432 1.00 0.00 H \r\n< HETATM 2608 H3 Man E 589 -21.023 -0.987 -96.887 1.00 0.00 H \r\n< HETATM 2609 H4 Man E 589 -20.647 -4.023 -96.672 1.00 0.00 H \r\n< HETATM 2610 H5 Man E 589 -22.953 -2.201 -95.722 1.00 0.00 H \r\n< HETATM 2611 HO2 Man E 589 -18.561 -3.095 -94.501 1.00 0.00 H \r\n< HETATM 2612 HO4 Man E 589 -22.516 -2.363 -98.090 1.00 0.00 H \r\n< HETATM 2613 1H6 Man E 589 -24.119 -4.169 -95.063 1.00 0.00 H \r\n< HETATM 2614 2H6 Man E 589 -22.602 -5.088 -94.818 1.00 0.00 H \r\n< HETATM 2615 C1 Man E 590 -20.211 -2.152 -99.143 1.00 0.00 C \r\n< HETATM 2616 C2 Man E 590 -19.326 -1.748-100.322 1.00 0.00 C \r\n< HETATM 2617 C3 Man E 590 -18.989 -0.302-100.290 1.00 0.00 C \r\n< HETATM 2618 C4 Man E 590 -20.315 0.426-100.421 1.00 0.00 C \r\n< HETATM 2619 O4 Man E 590 -20.063 1.794-100.417 1.00 0.00 O \r\n< HETATM 2620 C5 Man E 590 -21.256 0.040 -99.234 1.00 0.00 C \r\n< HETATM 2621 O5 Man E 590 -21.451 -1.390 -99.226 1.00 0.00 O \r\n< HETATM 2622 O2 Man E 590 -20.019 -1.997-101.445 1.00 0.00 O \r\n< HETATM 2623 O3 Man E 590 -18.105 0.021-101.392 1.00 0.00 O \r\n< HETATM 2624 C6 Man E 590 -22.686 0.684 -99.407 1.00 0.00 C \r\n< HETATM 2625 O6 Man E 590 -22.710 2.156 -99.465 1.00 0.00 O \r\n< HETATM 2626 H1 Man E 590 -20.449 -3.223 -99.210 1.00 0.00 H \r\n< HETATM 2627 H2 Man E 590 -18.404 -2.348-100.291 1.00 0.00 H \r\n< HETATM 2628 H3 Man E 590 -18.493 -0.043 -99.344 1.00 0.00 H \r\n< HETATM 2629 H4 Man E 590 -20.793 0.133-101.367 1.00 0.00 H \r\n< HETATM 2630 HO4 Man E 590 -19.026 1.937-100.324 1.00 0.00 H \r\n< HETATM 2631 H5 Man E 590 -20.791 0.350 -98.286 1.00 0.00 H \r\n< HETATM 2632 HO2 Man E 590 -20.241 -2.966-101.491 1.00 0.00 H \r\n< HETATM 2633 HO3 Man E 590 -17.273 -0.535-101.282 1.00 0.00 H \r\n< HETATM 2634 1H6 Man E 590 -23.317 0.362 -98.567 1.00 0.00 H \r\n< HETATM 2635 2H6 Man E 590 -23.113 0.302-100.344 1.00 0.00 H \r\n< HETATM 2636 HO6 Man E 590 -22.150 2.495-100.256 1.00 0.00 H \r\n---\r\n> HETATM 2595 C1 Man E 589 -10.546 0.457 -89.682 1.00 0.00 C \r\n> HETATM 2596 C2 Man E 589 -9.242 1.088 -90.168 1.00 0.00 C \r\n> HETATM 2597 C3 Man E 589 -9.079 0.959 -91.637 1.00 0.00 C \r\n> HETATM 2598 O3 Man E 589 -7.860 1.621 -92.056 1.00 0.00 O \r\n> HETATM 2599 C4 Man E 589 -9.014 -0.534 -91.910 1.00 0.00 C \r\n> HETATM 2600 C5 Man E 589 -10.331 -1.222 -91.426 1.00 0.00 C \r\n> HETATM 2601 O5 Man E 589 -10.515 -0.962 -90.019 1.00 0.00 O \r\n> HETATM 2602 O2 Man E 589 -8.234 0.431 -89.571 1.00 0.00 O \r\n> HETATM 2603 O4 Man E 589 -8.842 -0.719 -93.279 1.00 0.00 O \r\n> HETATM 2604 C6 Man E 589 -10.245 -2.791 -91.582 1.00 0.00 C \r\n> HETATM 2605 O6 Man E 589 -9.129 -3.433 -90.865 1.00 0.00 O \r\n> HETATM 2606 H1 Man E 589 -10.613 0.526 -88.586 1.00 0.00 H \r\n> HETATM 2607 H2 Man E 589 -9.237 2.150 -89.881 1.00 0.00 H \r\n> HETATM 2608 H3 Man E 589 -9.933 1.415 -92.160 1.00 0.00 H \r\n> HETATM 2609 H4 Man E 589 -8.163 -0.960 -91.361 1.00 0.00 H \r\n> HETATM 2610 H5 Man E 589 -11.184 -0.813 -91.988 1.00 0.00 H \r\n> HETATM 2611 HO2 Man E 589 -8.317 0.518 -88.584 1.00 0.00 H \r\n> HETATM 2612 HO4 Man E 589 -8.801 -1.701 -93.459 1.00 0.00 H \r\n> HETATM 2613 1H6 Man E 589 -10.150 -3.029 -92.652 1.00 0.00 H \r\n> HETATM 2614 2H6 Man E 589 -11.182 -3.215 -91.200 1.00 0.00 H \r\n> HETATM 2615 C1 Man E 590 -8.124 2.240 -93.396 1.00 0.00 C \r\n> HETATM 2616 C2 Man E 590 -6.911 2.005 -94.296 1.00 0.00 C \r\n> HETATM 2617 C3 Man E 590 -5.695 2.675 -93.770 1.00 0.00 C \r\n> HETATM 2618 C4 Man E 590 -6.014 4.160 -93.782 1.00 0.00 C \r\n> HETATM 2619 O4 Man E 590 -4.898 4.849 -93.315 1.00 0.00 O \r\n> HETATM 2620 C5 Man E 590 -7.254 4.448 -92.876 1.00 0.00 C \r\n> HETATM 2621 O5 Man E 590 -8.377 3.675 -93.345 1.00 0.00 O \r\n> HETATM 2622 O2 Man E 590 -7.197 2.528 -95.498 1.00 0.00 O \r\n> HETATM 2623 O3 Man E 590 -4.562 2.377 -94.622 1.00 0.00 O \r\n> HETATM 2624 C6 Man E 590 -7.686 5.963 -92.964 1.00 0.00 C \r\n> HETATM 2625 O6 Man E 590 -8.849 6.335 -92.140 1.00 0.00 O \r\n> HETATM 2626 H1 Man E 590 -9.005 1.741 -93.825 1.00 0.00 H \r\n> HETATM 2627 H2 Man E 590 -6.736 0.921 -94.373 1.00 0.00 H \r\n> HETATM 2628 H3 Man E 590 -5.477 2.331 -92.748 1.00 0.00 H \r\n> HETATM 2629 H4 Man E 590 -6.244 4.468 -94.812 1.00 0.00 H \r\n> HETATM 2630 HO4 Man E 590 -4.152 4.146 -93.085 1.00 0.00 H \r\n> HETATM 2631 H5 Man E 590 -7.021 4.160 -91.839 1.00 0.00 H \r\n> HETATM 2632 HO2 Man E 590 -8.002 2.079 -95.874 1.00 0.00 H \r\n> HETATM 2633 HO3 Man E 590 -4.440 1.377 -94.620 1.00 0.00 H \r\n> HETATM 2634 1H6 Man E 590 -7.916 6.199 -94.013 1.00 0.00 H \r\n> HETATM 2635 2H6 Man E 590 -6.832 6.573 -92.639 1.00 0.00 H \r\n> HETATM 2636 HO6 Man E 590 -9.675 5.791 -92.417 1.00 0.00 H \r\n2678,2699c2678,2699\r\n< HETATM 2638 C1 Man F 591 -24.626 -4.655 -97.416 1.00 0.00 C \r\n< HETATM 2639 C2 Man F 591 -25.802 -5.360 -96.742 1.00 0.00 C \r\n< HETATM 2640 C3 Man F 591 -25.754 -6.830 -96.942 1.00 0.00 C \r\n< HETATM 2641 C4 Man F 591 -25.870 -7.040 -98.441 1.00 0.00 C \r\n< HETATM 2642 O4 Man F 591 -25.849 -8.409 -98.692 1.00 0.00 O \r\n< HETATM 2643 C5 Man F 591 -24.685 -6.332 -99.173 1.00 0.00 C \r\n< HETATM 2644 O5 Man F 591 -24.695 -4.926 -98.846 1.00 0.00 O \r\n< HETATM 2645 O2 Man F 591 -26.926 -4.892 -97.310 1.00 0.00 O \r\n< HETATM 2646 O3 Man F 591 -26.853 -7.459 -96.239 1.00 0.00 O \r\n< HETATM 2647 C6 Man F 591 -24.845 -6.427-100.741 1.00 0.00 C \r\n< HETATM 2648 O6 Man F 591 -23.771 -5.788-101.522 1.00 0.00 O \r\n< HETATM 2649 H1 Man F 591 -24.718 -3.566 -97.292 1.00 0.00 H \r\n< HETATM 2650 H2 Man F 591 -25.783 -5.127 -95.667 1.00 0.00 H \r\n< HETATM 2651 H3 Man F 591 -24.805 -7.238 -96.563 1.00 0.00 H \r\n< HETATM 2652 H4 Man F 591 -26.819 -6.607 -98.790 1.00 0.00 H \r\n< HETATM 2653 HO4 Man F 591 -25.758 -8.910 -97.774 1.00 0.00 H \r\n< HETATM 2654 H5 Man F 591 -23.734 -6.777 -98.843 1.00 0.00 H \r\n< HETATM 2655 HO2 Man F 591 -26.984 -3.908 -97.173 1.00 0.00 H \r\n< HETATM 2656 HO3 Man F 591 -26.753 -7.235 -95.262 1.00 0.00 H \r\n< HETATM 2657 1H6 Man F 591 -25.800 -5.961-101.023 1.00 0.00 H \r\n< HETATM 2658 2H6 Man F 591 -24.871 -7.492-101.010 1.00 0.00 H \r\n< HETATM 2659 HO6 Man F 591 -23.715 -4.786-101.304 1.00 0.00 H \r\n---\r\n> HETATM 2638 C1 Man F 591 -9.603 -4.660 -90.146 1.00 0.00 C \r\n> HETATM 2639 C2 Man F 591 -8.408 -5.325 -89.467 1.00 0.00 C \r\n> HETATM 2640 C3 Man F 591 -7.403 -5.796 -90.452 1.00 0.00 C \r\n> HETATM 2641 C4 Man F 591 -8.116 -6.842 -91.291 1.00 0.00 C \r\n> HETATM 2642 O4 Man F 591 -7.214 -7.338 -92.228 1.00 0.00 O \r\n> HETATM 2643 C5 Man F 591 -9.351 -6.204 -92.005 1.00 0.00 C \r\n> HETATM 2644 O5 Man F 591 -10.238 -5.645 -91.013 1.00 0.00 O \r\n> HETATM 2645 O2 Man F 591 -8.873 -6.391 -88.795 1.00 0.00 O \r\n> HETATM 2646 O3 Man F 591 -6.265 -6.367 -89.761 1.00 0.00 O \r\n> HETATM 2647 C6 Man F 591 -10.185 -7.294 -92.786 1.00 0.00 C \r\n> HETATM 2648 O6 Man F 591 -11.373 -6.787 -93.494 1.00 0.00 O \r\n> HETATM 2649 H1 Man F 591 -10.351 -4.367 -89.394 1.00 0.00 H \r\n> HETATM 2650 H2 Man F 591 -7.947 -4.602 -88.778 1.00 0.00 H \r\n> HETATM 2651 H3 Man F 591 -7.060 -4.960 -91.080 1.00 0.00 H \r\n> HETATM 2652 H4 Man F 591 -8.460 -7.653 -90.633 1.00 0.00 H \r\n> HETATM 2653 HO4 Man F 591 -6.296 -6.848 -92.091 1.00 0.00 H \r\n> HETATM 2654 H5 Man F 591 -9.009 -5.405 -92.680 1.00 0.00 H \r\n> HETATM 2655 HO2 Man F 591 -8.119 -6.852 -88.337 1.00 0.00 H \r\n> HETATM 2656 HO3 Man F 591 -5.873 -5.644 -89.180 1.00 0.00 H \r\n> HETATM 2657 1H6 Man F 591 -10.511 -8.062 -92.070 1.00 0.00 H \r\n> HETATM 2658 2H6 Man F 591 -9.518 -7.754 -93.528 1.00 0.00 H \r\n> HETATM 2659 HO6 Man F 591 -12.027 -6.352 -92.834 1.00 0.00 H \r\n2701,2796c2701,2796\r\n< HETATM 2661 C1 Glc G 592 -18.683 17.208 -87.008 1.00 0.00 C \r\n< HETATM 2662 C2 Glc G 592 -17.369 17.588 -87.689 1.00 0.00 C \r\n< HETATM 2663 C3 Glc G 592 -17.338 19.022 -88.071 1.00 0.00 C \r\n< HETATM 2664 C4 Glc G 592 -18.462 19.199 -89.076 1.00 0.00 C \r\n< HETATM 2665 O4 Glc G 592 -18.472 20.528 -89.488 1.00 0.00 O \r\n< HETATM 2666 C5 Glc G 592 -19.829 18.819 -88.421 1.00 0.00 C \r\n< HETATM 2667 O5 Glc G 592 -19.768 17.457 -87.948 1.00 0.00 O \r\n< HETATM 2668 O3 Glc G 592 -16.054 19.345 -88.659 1.00 0.00 O \r\n< HETATM 2669 C6 Glc G 592 -21.001 18.874 -89.476 1.00 0.00 C \r\n< HETATM 2670 O6 Glc G 592 -22.042 17.844 -89.314 1.00 0.00 O \r\n< HETATM 2671 N2 Glc G 592 -16.374 17.385 -86.825 1.00 0.00 N \r\n< HETATM 2672 CN2 Glc G 592 -15.419 16.563 -87.190 1.00 0.00 C \r\n< HETATM 2673 CAN2 Glc G 592 -14.280 16.246 -86.272 1.00 0.00 C \r\n< HETATM 2674 OCN2 Glc G 592 -15.487 16.036 -88.304 1.00 0.00 O \r\n< HETATM 2675 H1 Glc G 592 -18.834 17.795 -86.090 1.00 0.00 H \r\n< HETATM 2676 H2 Glc G 592 -17.227 16.980 -88.596 1.00 0.00 H \r\n< HETATM 2677 H3 Glc G 592 -17.499 19.657 -87.188 1.00 0.00 H \r\n< HETATM 2678 H4 Glc G 592 -18.279 18.538 -89.936 1.00 0.00 H \r\n< HETATM 2679 H5 Glc G 592 -20.026 19.492 -87.572 1.00 0.00 H \r\n< HETATM 2680 HO3 Glc G 592 -15.349 19.156 -87.966 1.00 0.00 H \r\n< HETATM 2681 1H6 Glc G 592 -20.570 18.772 -90.483 1.00 0.00 H \r\n< HETATM 2682 2H6 Glc G 592 -21.481 19.858 -89.390 1.00 0.00 H \r\n< HETATM 2683 HO6 Glc G 592 -22.765 17.946 -90.037 1.00 0.00 H \r\n< HETATM 2684 HN2 Glc G 592 -16.367 17.827 -85.938 1.00 0.00 H \r\n< HETATM 2685 1HC2 Glc G 592 -14.634 16.257 -85.231 1.00 0.00 H \r\n< HETATM 2686 2HC2 Glc G 592 -13.509 17.024 -86.361 1.00 0.00 H \r\n< HETATM 2687 3HC2 Glc G 592 -13.834 15.283 -86.559 1.00 0.00 H \r\n< HETATM 2688 C1 Glc G 593 -18.062 20.574 -90.931 1.00 0.00 C \r\n< HETATM 2689 C2 Glc G 593 -19.248 21.059 -91.763 1.00 0.00 C \r\n< HETATM 2690 C3 Glc G 593 -18.930 21.087 -93.213 1.00 0.00 C \r\n< HETATM 2691 C4 Glc G 593 -17.803 22.093 -93.363 1.00 0.00 C \r\n< HETATM 2692 O4 Glc G 593 -17.471 22.179 -94.711 1.00 0.00 O \r\n< HETATM 2693 C5 Glc G 593 -16.566 21.637 -92.523 1.00 0.00 C \r\n< HETATM 2694 O5 Glc G 593 -16.954 21.497 -91.140 1.00 0.00 O \r\n< HETATM 2695 O3 Glc G 593 -20.099 21.499 -93.964 1.00 0.00 O \r\n< HETATM 2696 C6 Glc G 593 -15.421 22.724 -92.557 1.00 0.00 C \r\n< HETATM 2697 O6 Glc G 593 -14.217 22.392 -91.776 1.00 0.00 O \r\n< HETATM 2698 N2 Glc G 593 -20.258 20.204 -91.595 1.00 0.00 N \r\n< HETATM 2699 CN2 Glc G 593 -21.289 20.621 -90.899 1.00 0.00 C \r\n< HETATM 2700 CAN2 Glc G 593 -21.190 21.826 -90.018 1.00 0.00 C \r\n< HETATM 2701 OCN2 Glc G 593 -22.355 20.007 -91.000 1.00 0.00 O \r\n< HETATM 2702 H1 Glc G 593 -17.784 19.556 -91.240 1.00 0.00 H \r\n< HETATM 2703 H2 Glc G 593 -19.538 22.072 -91.448 1.00 0.00 H \r\n< HETATM 2704 H3 Glc G 593 -18.614 20.092 -93.557 1.00 0.00 H \r\n< HETATM 2705 H4 Glc G 593 -18.145 23.071 -92.994 1.00 0.00 H \r\n< HETATM 2706 H5 Glc G 593 -16.206 20.668 -92.901 1.00 0.00 H \r\n< HETATM 2707 HO3 Glc G 593 -19.838 21.526 -94.937 1.00 0.00 H \r\n< HETATM 2708 1H6 Glc G 593 -15.830 23.672 -92.177 1.00 0.00 H \r\n< HETATM 2709 2H6 Glc G 593 -15.119 22.857 -93.605 1.00 0.00 H \r\n< HETATM 2710 HO6 Glc G 593 -13.528 23.152 -91.838 1.00 0.00 H \r\n< HETATM 2711 HN2 Glc G 593 -20.221 19.289 -91.969 1.00 0.00 H \r\n< HETATM 2712 1HC2 Glc G 593 -20.494 22.550 -90.464 1.00 0.00 H \r\n< HETATM 2713 2HC2 Glc G 593 -20.775 21.535 -89.042 1.00 0.00 H \r\n< HETATM 2714 3HC2 Glc G 593 -22.193 22.244 -89.854 1.00 0.00 H \r\n< HETATM 2715 C1 Man G 594 -17.727 23.585 -95.167 1.00 0.00 C \r\n< HETATM 2716 C2 Man G 594 -19.121 23.654 -95.789 1.00 0.00 C \r\n< HETATM 2717 C3 Man G 594 -19.429 25.011 -96.306 1.00 0.00 C \r\n< HETATM 2718 O3 Man G 594 -20.733 25.012 -96.937 1.00 0.00 O \r\n< HETATM 2719 C4 Man G 594 -19.408 25.922 -95.092 1.00 0.00 C \r\n< HETATM 2720 C5 Man G 594 -17.998 25.882 -94.419 1.00 0.00 C \r\n< HETATM 2721 O5 Man G 594 -17.685 24.522 -94.050 1.00 0.00 O \r\n< HETATM 2722 O2 Man G 594 -20.005 23.356 -94.824 1.00 0.00 O \r\n< HETATM 2723 O4 Man G 594 -19.711 27.214 -95.511 1.00 0.00 O \r\n< HETATM 2724 C6 Man G 594 -17.980 26.721 -93.082 1.00 0.00 C \r\n< HETATM 2725 O6 Man G 594 -16.933 26.343 -92.117 1.00 0.00 O \r\n< HETATM 2726 H1 Man G 594 -16.965 23.857 -95.918 1.00 0.00 H \r\n< HETATM 2727 H2 Man G 594 -19.176 22.920 -96.608 1.00 0.00 H \r\n< HETATM 2728 H3 Man G 594 -18.674 25.323 -97.042 1.00 0.00 H \r\n< HETATM 2729 H4 Man G 594 -20.160 25.573 -94.370 1.00 0.00 H \r\n< HETATM 2730 H5 Man G 594 -17.244 26.250 -95.131 1.00 0.00 H \r\n< HETATM 2731 HO2 Man G 594 -19.902 23.996 -94.069 1.00 0.00 H \r\n< HETATM 2732 HO4 Man G 594 -20.518 27.169 -96.100 1.00 0.00 H \r\n< HETATM 2733 1H6 Man G 594 -18.958 26.616 -92.590 1.00 0.00 H \r\n< HETATM 2734 2H6 Man G 594 -17.826 27.775 -93.353 1.00 0.00 H \r\n< HETATM 2735 C1 Man G 595 -21.218 26.431 -96.966 1.00 0.00 C \r\n< HETATM 2736 C2 Man G 595 -20.217 27.277 -97.750 1.00 0.00 C \r\n< HETATM 2737 C3 Man G 595 -18.888 27.316 -97.090 1.00 0.00 C \r\n< HETATM 2738 C4 Man G 595 -19.121 27.982 -95.746 1.00 0.00 C \r\n< HETATM 2739 O4 Man G 595 -17.900 28.065 -95.083 1.00 0.00 O \r\n< HETATM 2740 C5 Man G 595 -20.144 27.149 -94.907 1.00 0.00 C \r\n< HETATM 2741 O5 Man G 595 -21.378 27.027 -95.645 1.00 0.00 O \r\n< HETATM 2742 O2 Man G 595 -20.703 28.528 -97.798 1.00 0.00 O \r\n< HETATM 2743 O3 Man G 595 -17.961 28.081 -97.899 1.00 0.00 O \r\n< HETATM 2744 C6 Man G 595 -20.502 27.880 -93.555 1.00 0.00 C \r\n< HETATM 2745 O6 Man G 595 -21.464 28.989 -93.675 1.00 0.00 O \r\n< HETATM 2746 H1 Man G 595 -22.191 26.439 -97.477 1.00 0.00 H \r\n< HETATM 2747 H2 Man G 595 -20.120 26.859 -98.763 1.00 0.00 H \r\n< HETATM 2748 H3 Man G 595 -18.494 26.297 -96.958 1.00 0.00 H \r\n< HETATM 2749 H4 Man G 595 -19.529 28.989 -95.912 1.00 0.00 H \r\n< HETATM 2750 HO4 Man G 595 -17.684 29.080 -94.922 1.00 0.00 H \r\n< HETATM 2751 H5 Man G 595 -19.730 26.146 -94.720 1.00 0.00 H \r\n< HETATM 2752 HO2 Man G 595 -20.075 29.111 -98.303 1.00 0.00 H \r\n< HETATM 2753 HO3 Man G 595 -18.334 29.012 -97.987 1.00 0.00 H \r\n< HETATM 2754 1H6 Man G 595 -19.573 28.275 -93.116 1.00 0.00 H \r\n< HETATM 2755 2H6 Man G 595 -20.930 27.132 -92.875 1.00 0.00 H \r\n< HETATM 2756 HO6 Man G 595 -22.323 28.672 -94.137 1.00 0.00 H \r\n---\r\n> HETATM 2661 C1 Glc G 592 -18.508 17.152 -86.958 1.00 0.00 C \r\n> HETATM 2662 C2 Glc G 592 -19.291 17.385 -88.249 1.00 0.00 C \r\n> HETATM 2663 C3 Glc G 592 -19.258 18.810 -88.665 1.00 0.00 C \r\n> HETATM 2664 C4 Glc G 592 -19.946 19.575 -87.549 1.00 0.00 C \r\n> HETATM 2665 O4 Glc G 592 -19.965 20.923 -87.892 1.00 0.00 O \r\n> HETATM 2666 C5 Glc G 592 -19.179 19.363 -86.205 1.00 0.00 C \r\n> HETATM 2667 O5 Glc G 592 -19.122 17.952 -85.906 1.00 0.00 O \r\n> HETATM 2668 O3 Glc G 592 -19.963 18.970 -89.921 1.00 0.00 O \r\n> HETATM 2669 C6 Glc G 592 -19.939 20.044 -85.001 1.00 0.00 C \r\n> HETATM 2670 O6 Glc G 592 -19.371 19.779 -83.668 1.00 0.00 O \r\n> HETATM 2671 N2 Glc G 592 -18.718 16.674 -89.222 1.00 0.00 N \r\n> HETATM 2672 CN2 Glc G 592 -19.499 16.218 -90.172 1.00 0.00 C \r\n> HETATM 2673 CAN2 Glc G 592 -18.984 16.014 -91.563 1.00 0.00 C \r\n> HETATM 2674 OCN2 Glc G 592 -20.668 15.941 -89.893 1.00 0.00 O \r\n> HETATM 2675 H1 Glc G 592 -17.452 17.434 -87.082 1.00 0.00 H \r\n> HETATM 2676 H2 Glc G 592 -20.340 17.083 -88.112 1.00 0.00 H \r\n> HETATM 2677 H3 Glc G 592 -18.220 19.150 -88.790 1.00 0.00 H \r\n> HETATM 2678 H4 Glc G 592 -20.974 19.199 -87.440 1.00 0.00 H \r\n> HETATM 2679 H5 Glc G 592 -18.156 19.757 -86.303 1.00 0.00 H \r\n> HETATM 2680 HO3 Glc G 592 -19.915 19.944 -90.171 1.00 0.00 H \r\n> HETATM 2681 1H6 Glc G 592 -20.983 19.697 -85.006 1.00 0.00 H \r\n> HETATM 2682 2H6 Glc G 592 -19.922 21.130 -85.167 1.00 0.00 H \r\n> HETATM 2683 HO6 Glc G 592 -19.376 18.772 -83.467 1.00 0.00 H \r\n> HETATM 2684 HN2 Glc G 592 -17.746 16.487 -89.215 1.00 0.00 H \r\n> HETATM 2685 1HC2 Glc G 592 -17.928 15.713 -91.522 1.00 0.00 H \r\n> HETATM 2686 2HC2 Glc G 592 -19.031 16.963 -92.114 1.00 0.00 H \r\n> HETATM 2687 3HC2 Glc G 592 -19.615 15.279 -92.084 1.00 0.00 H \r\n> HETATM 2688 C1 Glc G 593 -18.632 21.276 -88.484 1.00 0.00 C \r\n> HETATM 2689 C2 Glc G 593 -17.730 21.816 -87.376 1.00 0.00 C \r\n> HETATM 2690 C3 Glc G 593 -16.403 22.231 -87.898 1.00 0.00 C \r\n> HETATM 2691 C4 Glc G 593 -15.770 20.966 -88.450 1.00 0.00 C \r\n> HETATM 2692 O4 Glc G 593 -14.508 21.288 -88.940 1.00 0.00 O \r\n> HETATM 2693 C5 Glc G 593 -16.664 20.375 -89.588 1.00 0.00 C \r\n> HETATM 2694 O5 Glc G 593 -17.984 20.109 -89.069 1.00 0.00 O \r\n> HETATM 2695 O3 Glc G 593 -15.605 22.787 -86.823 1.00 0.00 O \r\n> HETATM 2696 C6 Glc G 593 -16.098 18.993 -90.098 1.00 0.00 C \r\n> HETATM 2697 O6 Glc G 593 -16.688 18.498 -91.355 1.00 0.00 O \r\n> HETATM 2698 N2 Glc G 593 -18.308 22.899 -86.854 1.00 0.00 N \r\n> HETATM 2699 CN2 Glc G 593 -18.453 22.934 -85.551 1.00 0.00 C \r\n> HETATM 2700 CAN2 Glc G 593 -17.504 22.211 -84.648 1.00 0.00 C \r\n> HETATM 2701 OCN2 Glc G 593 -19.382 23.596 -85.078 1.00 0.00 O \r\n> HETATM 2702 H1 Glc G 593 -18.791 22.054 -89.245 1.00 0.00 H \r\n> HETATM 2703 H2 Glc G 593 -17.579 21.046 -86.606 1.00 0.00 H \r\n> HETATM 2704 H3 Glc G 593 -16.519 22.987 -88.687 1.00 0.00 H \r\n> HETATM 2705 H4 Glc G 593 -15.685 20.226 -87.641 1.00 0.00 H \r\n> HETATM 2706 H5 Glc G 593 -16.736 21.104 -90.410 1.00 0.00 H \r\n> HETATM 2707 HO3 Glc G 593 -15.422 22.044 -86.169 1.00 0.00 H \r\n> HETATM 2708 1H6 Glc G 593 -16.266 18.238 -89.317 1.00 0.00 H \r\n> HETATM 2709 2H6 Glc G 593 -15.018 19.113 -90.257 1.00 0.00 H \r\n> HETATM 2710 HO6 Glc G 593 -17.704 18.385 -91.254 1.00 0.00 H \r\n> HETATM 2711 HN2 Glc G 593 -18.626 23.638 -87.431 1.00 0.00 H \r\n> HETATM 2712 1HC2 Glc G 593 -16.499 22.215 -85.093 1.00 0.00 H \r\n> HETATM 2713 2HC2 Glc G 593 -17.814 21.161 -84.554 1.00 0.00 H \r\n> HETATM 2714 3HC2 Glc G 593 -17.528 22.668 -83.649 1.00 0.00 H \r\n> HETATM 2715 C1 Man G 594 -13.542 20.244 -88.463 1.00 0.00 C \r\n> HETATM 2716 C2 Man G 594 -14.153 19.518 -87.266 1.00 0.00 C \r\n> HETATM 2717 C3 Man G 594 -13.232 18.496 -86.710 1.00 0.00 C \r\n> HETATM 2718 O3 Man G 594 -13.829 17.877 -85.545 1.00 0.00 O \r\n> HETATM 2719 C4 Man G 594 -13.028 17.484 -87.824 1.00 0.00 C \r\n> HETATM 2720 C5 Man G 594 -12.405 18.184 -89.074 1.00 0.00 C \r\n> HETATM 2721 O5 Man G 594 -13.272 19.256 -89.501 1.00 0.00 O \r\n> HETATM 2722 O2 Man G 594 -15.263 18.898 -87.698 1.00 0.00 O \r\n> HETATM 2723 O4 Man G 594 -12.183 16.483 -87.354 1.00 0.00 O \r\n> HETATM 2724 C6 Man G 594 -12.297 17.187 -90.292 1.00 0.00 C \r\n> HETATM 2725 O6 Man G 594 -12.097 17.819 -91.607 1.00 0.00 O \r\n> HETATM 2726 H1 Man G 594 -12.604 20.743 -88.163 1.00 0.00 H \r\n> HETATM 2727 H2 Man G 594 -14.399 20.261 -86.492 1.00 0.00 H \r\n> HETATM 2728 H3 Man G 594 -12.275 18.956 -86.421 1.00 0.00 H \r\n> HETATM 2729 H4 Man G 594 -14.002 17.056 -88.100 1.00 0.00 H \r\n> HETATM 2730 H5 Man G 594 -11.420 18.596 -88.808 1.00 0.00 H \r\n> HETATM 2731 HO2 Man G 594 -15.018 18.205 -88.368 1.00 0.00 H \r\n> HETATM 2732 HO4 Man G 594 -11.315 16.905 -87.093 1.00 0.00 H \r\n> HETATM 2733 1H6 Man G 594 -13.217 16.586 -90.335 1.00 0.00 H \r\n> HETATM 2734 2H6 Man G 594 -11.443 16.522 -90.103 1.00 0.00 H \r\n> HETATM 2735 C1 Man G 595 -15.178 17.361 -85.951 1.00 0.00 C \r\n> HETATM 2736 C2 Man G 595 -15.719 16.467 -84.838 1.00 0.00 C \r\n> HETATM 2737 C3 Man G 595 -14.871 15.265 -84.633 1.00 0.00 C \r\n> HETATM 2738 C4 Man G 595 -14.938 14.492 -85.938 1.00 0.00 C \r\n> HETATM 2739 O4 Man G 595 -14.173 13.338 -85.800 1.00 0.00 O \r\n> HETATM 2740 C5 Man G 595 -14.395 15.373 -87.109 1.00 0.00 C \r\n> HETATM 2741 O5 Man G 595 -15.167 16.590 -87.188 1.00 0.00 O \r\n> HETATM 2742 O2 Man G 595 -16.943 16.061 -85.211 1.00 0.00 O \r\n> HETATM 2743 O3 Man G 595 -15.391 14.480 -83.532 1.00 0.00 O \r\n> HETATM 2744 C6 Man G 595 -14.567 14.644 -88.498 1.00 0.00 C \r\n> HETATM 2745 O6 Man G 595 -13.777 13.412 -88.663 1.00 0.00 O \r\n> HETATM 2746 H1 Man G 595 -15.839 18.230 -86.083 1.00 0.00 H \r\n> HETATM 2747 H2 Man G 595 -15.770 17.053 -83.909 1.00 0.00 H \r\n> HETATM 2748 H3 Man G 595 -13.835 15.560 -84.406 1.00 0.00 H \r\n> HETATM 2749 H4 Man G 595 -15.985 14.228 -86.143 1.00 0.00 H \r\n> HETATM 2750 HO4 Man G 595 -13.764 13.330 -84.833 1.00 0.00 H \r\n> HETATM 2751 H5 Man G 595 -13.339 15.623 -86.917 1.00 0.00 H \r\n> HETATM 2752 HO2 Man G 595 -17.329 15.471 -84.508 1.00 0.00 H \r\n> HETATM 2753 HO3 Man G 595 -16.332 14.213 -83.770 1.00 0.00 H \r\n> HETATM 2754 1H6 Man G 595 -14.283 15.345 -89.297 1.00 0.00 H \r\n> HETATM 2755 2H6 Man G 595 -15.628 14.385 -88.610 1.00 0.00 H \r\n> HETATM 2756 HO6 Man G 595 -13.945 12.998 -89.587 1.00 0.00 H \r\n2798,2839c2798,2839\r\n< HETATM 2758 C1 Man H 596 -17.319 26.767 -90.731 1.00 0.00 C \r\n< HETATM 2759 C2 Man H 596 -16.384 26.089 -89.731 1.00 0.00 C \r\n< HETATM 2760 C3 Man H 596 -16.524 24.611 -89.757 1.00 0.00 C \r\n< HETATM 2761 O3 Man H 596 -15.579 24.011 -88.837 1.00 0.00 O \r\n< HETATM 2762 C4 Man H 596 -17.955 24.331 -89.334 1.00 0.00 C \r\n< HETATM 2763 C5 Man H 596 -18.949 25.009 -90.330 1.00 0.00 C \r\n< HETATM 2764 O5 Man H 596 -18.690 26.429 -90.369 1.00 0.00 O \r\n< HETATM 2765 O2 Man H 596 -16.725 26.525 -88.507 1.00 0.00 O \r\n< HETATM 2766 O4 Man H 596 -18.143 22.952 -89.321 1.00 0.00 O \r\n< HETATM 2767 C6 Man H 596 -20.443 24.841 -89.848 1.00 0.00 C \r\n< HETATM 2768 O6 Man H 596 -21.188 26.098 -89.659 1.00 0.00 O \r\n< HETATM 2769 H1 Man H 596 -17.226 27.861 -90.651 1.00 0.00 H \r\n< HETATM 2770 H2 Man H 596 -15.348 26.371 -89.970 1.00 0.00 H \r\n< HETATM 2771 H3 Man H 596 -16.333 24.225 -90.770 1.00 0.00 H \r\n< HETATM 2772 H4 Man H 596 -18.117 24.744 -88.328 1.00 0.00 H \r\n< HETATM 2773 H5 Man H 596 -18.804 24.584 -91.335 1.00 0.00 H \r\n< HETATM 2774 HO2 Man H 596 -16.603 27.510 -88.459 1.00 0.00 H \r\n< HETATM 2775 HO4 Man H 596 -17.953 22.602 -90.239 1.00 0.00 H \r\n< HETATM 2776 1H6 Man H 596 -20.441 24.293 -88.894 1.00 0.00 H \r\n< HETATM 2777 2H6 Man H 596 -20.972 24.245 -90.604 1.00 0.00 H \r\n< HETATM 2778 C1 Man H 597 -14.860 22.924 -89.578 1.00 0.00 C \r\n< HETATM 2779 C2 Man H 597 -14.355 21.893 -88.570 1.00 0.00 C \r\n< HETATM 2780 C3 Man H 597 -13.359 22.474 -87.636 1.00 0.00 C \r\n< HETATM 2781 C4 Man H 597 -12.188 22.903 -88.504 1.00 0.00 C \r\n< HETATM 2782 O4 Man H 597 -11.208 23.442 -87.679 1.00 0.00 O \r\n< HETATM 2783 C5 Man H 597 -12.661 23.958 -89.555 1.00 0.00 C \r\n< HETATM 2784 O5 Man H 597 -13.720 23.393 -90.356 1.00 0.00 O \r\n< HETATM 2785 O2 Man H 597 -13.759 20.912 -89.266 1.00 0.00 O \r\n< HETATM 2786 O3 Man H 597 -12.954 21.478 -86.666 1.00 0.00 O \r\n< HETATM 2787 C6 Man H 597 -11.496 24.330 -90.554 1.00 0.00 C \r\n< HETATM 2788 O6 Man H 597 -10.295 24.909 -89.928 1.00 0.00 O \r\n< HETATM 2789 H1 Man H 597 -15.583 22.452 -90.259 1.00 0.00 H \r\n< HETATM 2790 H2 Man H 597 -15.214 21.503 -88.005 1.00 0.00 H \r\n< HETATM 2791 H3 Man H 597 -13.787 23.338 -87.106 1.00 0.00 H \r\n< HETATM 2792 H4 Man H 597 -11.796 22.022 -89.031 1.00 0.00 H \r\n< HETATM 2793 HO4 Man H 597 -11.554 23.402 -86.688 1.00 0.00 H \r\n< HETATM 2794 H5 Man H 597 -13.037 24.850 -89.032 1.00 0.00 H \r\n< HETATM 2795 HO2 Man H 597 -14.414 20.503 -89.894 1.00 0.00 H \r\n< HETATM 2796 HO3 Man H 597 -13.778 21.194 -86.163 1.00 0.00 H \r\n< HETATM 2797 1H6 Man H 597 -11.884 25.050 -91.289 1.00 0.00 H \r\n< HETATM 2798 2H6 Man H 597 -11.197 23.410 -91.074 1.00 0.00 H \r\n< HETATM 2799 HO6 Man H 597 -10.529 25.777 -89.433 1.00 0.00 H \r\n---\r\n> HETATM 2758 C1 Man H 596 -11.867 19.294 -91.452 1.00 0.00 C \r\n> HETATM 2759 C2 Man H 596 -10.364 19.552 -91.374 1.00 0.00 C \r\n> HETATM 2760 C3 Man H 596 -9.754 18.918 -90.179 1.00 0.00 C \r\n> HETATM 2761 O3 Man H 596 -8.322 19.141 -90.180 1.00 0.00 O \r\n> HETATM 2762 C4 Man H 596 -10.412 19.586 -88.984 1.00 0.00 C \r\n> HETATM 2763 C5 Man H 596 -11.956 19.348 -89.023 1.00 0.00 C \r\n> HETATM 2764 O5 Man H 596 -12.487 19.865 -90.262 1.00 0.00 O \r\n> HETATM 2765 O2 Man H 596 -10.192 20.881 -91.283 1.00 0.00 O \r\n> HETATM 2766 O4 Man H 596 -9.865 19.044 -87.826 1.00 0.00 O \r\n> HETATM 2767 C6 Man H 596 -12.684 20.135 -87.864 1.00 0.00 C \r\n> HETATM 2768 O6 Man H 596 -13.339 21.390 -88.270 1.00 0.00 O \r\n> HETATM 2769 H1 Man H 596 -12.295 19.816 -92.320 1.00 0.00 H \r\n> HETATM 2770 H2 Man H 596 -9.892 19.160 -92.288 1.00 0.00 H \r\n> HETATM 2771 H3 Man H 596 -9.948 17.835 -90.176 1.00 0.00 H \r\n> HETATM 2772 H4 Man H 596 -10.214 20.667 -89.026 1.00 0.00 H \r\n> HETATM 2773 H5 Man H 596 -12.160 18.269 -88.961 1.00 0.00 H \r\n> HETATM 2774 HO2 Man H 596 -9.221 21.088 -91.230 1.00 0.00 H \r\n> HETATM 2775 HO4 Man H 596 -8.881 19.226 -87.829 1.00 0.00 H \r\n> HETATM 2776 1H6 Man H 596 -11.943 20.369 -87.084 1.00 0.00 H \r\n> HETATM 2777 2H6 Man H 596 -13.451 19.472 -87.442 1.00 0.00 H \r\n> HETATM 2778 C1 Man H 597 -7.659 17.799 -90.093 1.00 0.00 C \r\n> HETATM 2779 C2 Man H 597 -6.147 18.003 -90.007 1.00 0.00 C \r\n> HETATM 2780 C3 Man H 597 -5.605 18.644 -91.230 1.00 0.00 C \r\n> HETATM 2781 C4 Man H 597 -5.889 17.671 -92.361 1.00 0.00 C \r\n> HETATM 2782 O4 Man H 597 -5.385 18.211 -93.539 1.00 0.00 O \r\n> HETATM 2783 C5 Man H 597 -7.429 17.430 -92.484 1.00 0.00 C \r\n> HETATM 2784 O5 Man H 597 -7.935 16.929 -91.229 1.00 0.00 O \r\n> HETATM 2785 O2 Man H 597 -5.587 16.789 -89.883 1.00 0.00 O \r\n> HETATM 2786 O3 Man H 597 -4.182 18.869 -91.079 1.00 0.00 O \r\n> HETATM 2787 C6 Man H 597 -7.749 16.328 -93.567 1.00 0.00 C \r\n> HETATM 2788 O6 Man H 597 -7.288 16.636 -94.932 1.00 0.00 O \r\n> HETATM 2789 H1 Man H 597 -8.019 17.309 -89.176 1.00 0.00 H \r\n> HETATM 2790 H2 Man H 597 -5.925 18.626 -89.128 1.00 0.00 H \r\n> HETATM 2791 H3 Man H 597 -6.103 19.608 -91.412 1.00 0.00 H \r\n> HETATM 2792 H4 Man H 597 -5.393 16.715 -92.141 1.00 0.00 H \r\n> HETATM 2793 HO4 Man H 597 -4.950 19.140 -93.314 1.00 0.00 H \r\n> HETATM 2794 H5 Man H 597 -7.929 18.381 -92.724 1.00 0.00 H \r\n> HETATM 2795 HO2 Man H 597 -4.598 16.882 -89.823 1.00 0.00 H \r\n> HETATM 2796 HO3 Man H 597 -4.055 19.472 -90.283 1.00 0.00 H \r\n> HETATM 2797 1H6 Man H 597 -8.837 16.174 -93.597 1.00 0.00 H \r\n> HETATM 2798 2H6 Man H 597 -7.263 15.396 -93.248 1.00 0.00 H \r\n> HETATM 2799 HO6 Man H 597 -6.269 16.761 -94.949 1.00 0.00 H \r\n2841,2862c2841,2862\r\n< HETATM 2801 C1 Man I 598 -21.808 26.540 -90.950 1.00 0.00 C \r\n< HETATM 2802 C2 Man I 598 -21.647 28.054 -91.081 1.00 0.00 C \r\n< HETATM 2803 C3 Man I 598 -22.375 28.782 -90.009 1.00 0.00 C \r\n< HETATM 2804 C4 Man I 598 -23.841 28.442 -90.211 1.00 0.00 C \r\n< HETATM 2805 O4 Man I 598 -24.581 29.113 -89.243 1.00 0.00 O \r\n< HETATM 2806 C5 Man I 598 -24.052 26.899 -90.089 1.00 0.00 C \r\n< HETATM 2807 O5 Man I 598 -23.227 26.225 -91.063 1.00 0.00 O \r\n< HETATM 2808 O2 Man I 598 -22.170 28.411 -92.264 1.00 0.00 O \r\n< HETATM 2809 O3 Man I 598 -22.146 30.206 -90.141 1.00 0.00 O \r\n< HETATM 2810 C6 Man I 598 -25.545 26.500 -90.417 1.00 0.00 C \r\n< HETATM 2811 O6 Man I 598 -25.982 26.782 -91.795 1.00 0.00 O \r\n< HETATM 2812 H1 Man I 598 -21.300 26.034 -91.784 1.00 0.00 H \r\n< HETATM 2813 H2 Man I 598 -20.576 28.298 -91.038 1.00 0.00 H \r\n< HETATM 2814 H3 Man I 598 -22.030 28.452 -89.019 1.00 0.00 H \r\n< HETATM 2815 H4 Man I 598 -24.148 28.768 -91.215 1.00 0.00 H \r\n< HETATM 2816 HO4 Man I 598 -25.177 29.831 -89.725 1.00 0.00 H \r\n< HETATM 2817 H5 Man I 598 -23.765 26.570 -89.078 1.00 0.00 H \r\n< HETATM 2818 HO2 Man I 598 -22.085 29.395 -92.383 1.00 0.00 H \r\n< HETATM 2819 HO3 Man I 598 -22.646 30.662 -89.393 1.00 0.00 H \r\n< HETATM 2820 1H6 Man I 598 -26.209 27.040 -89.727 1.00 0.00 H \r\n< HETATM 2821 2H6 Man I 598 -25.646 25.420 -90.242 1.00 0.00 H \r\n< HETATM 2822 HO6 Man I 598 -25.902 27.785 -92.000 1.00 0.00 H \r\n---\r\n> HETATM 2801 C1 Man I 598 -13.504 22.302 -87.092 1.00 0.00 C \r\n> HETATM 2802 C2 Man I 598 -12.120 22.731 -86.604 1.00 0.00 C \r\n> HETATM 2803 C3 Man I 598 -11.324 21.575 -86.116 1.00 0.00 C \r\n> HETATM 2804 C4 Man I 598 -12.095 21.023 -84.930 1.00 0.00 C \r\n> HETATM 2805 O4 Man I 598 -11.385 19.943 -84.415 1.00 0.00 O \r\n> HETATM 2806 C5 Man I 598 -13.521 20.573 -85.384 1.00 0.00 C \r\n> HETATM 2807 O5 Man I 598 -14.211 21.697 -85.971 1.00 0.00 O \r\n> HETATM 2808 O2 Man I 598 -12.303 23.581 -85.581 1.00 0.00 O \r\n> HETATM 2809 O3 Man I 598 -10.004 22.022 -85.719 1.00 0.00 O \r\n> HETATM 2810 C6 Man I 598 -14.391 20.109 -84.151 1.00 0.00 C \r\n> HETATM 2811 O6 Man I 598 -14.614 21.135 -83.117 1.00 0.00 O \r\n> HETATM 2812 H1 Man I 598 -14.085 23.184 -87.400 1.00 0.00 H \r\n> HETATM 2813 H2 Man I 598 -11.594 23.225 -87.433 1.00 0.00 H \r\n> HETATM 2814 H3 Man I 598 -11.225 20.816 -86.906 1.00 0.00 H \r\n> HETATM 2815 H4 Man I 598 -12.192 21.810 -84.169 1.00 0.00 H \r\n> HETATM 2816 HO4 Man I 598 -11.139 20.158 -83.417 1.00 0.00 H \r\n> HETATM 2817 H5 Man I 598 -13.431 19.771 -86.132 1.00 0.00 H \r\n> HETATM 2818 HO2 Man I 598 -12.823 24.370 -85.892 1.00 0.00 H \r\n> HETATM 2819 HO3 Man I 598 -10.125 22.701 -84.984 1.00 0.00 H \r\n> HETATM 2820 1H6 Man I 598 -13.897 19.247 -83.680 1.00 0.00 H \r\n> HETATM 2821 2H6 Man I 598 -15.371 19.796 -84.535 1.00 0.00 H \r\n> HETATM 2822 HO6 Man I 598 -15.185 20.758 -82.352 1.00 0.00 H \r\n3187,3215c3187,3215\r\n< ACCEPT LOG 1 1 26949.2 1\r\n< ACCEPT LOG 10 FINAL 5 11544.4\r\n< ACCEPT LOG 11 6 20179.8 0\r\n< ACCEPT LOG 12 FINAL 6 11544.4\r\n< ACCEPT LOG 13 7 10645.2 1\r\n< ACCEPT LOG 14 FINAL 7 10645.2\r\n< ACCEPT LOG 15 8 15532 0\r\n< ACCEPT LOG 16 FINAL 8 10645.2\r\n< ACCEPT LOG 17 9 10644.9 1\r\n< ACCEPT LOG 18 FINAL 9 10644.9\r\n< ACCEPT LOG 19 10 10879.1 0\r\n< ACCEPT LOG 2 FINAL 1 26949.2\r\n< ACCEPT LOG 20 FINAL 10 10644.9\r\n< ACCEPT LOG 21 11 11081.6 0\r\n< ACCEPT LOG 22 FINAL 11 10644.9\r\n< ACCEPT LOG 23 12 14835.2 0\r\n< ACCEPT LOG 24 FINAL 12 10644.9\r\n< ACCEPT LOG 25 13 23210.8 0\r\n< ACCEPT LOG 26 FINAL 13 10644.9\r\n< ACCEPT LOG 27 14 8949.33 1\r\n< ACCEPT LOG 28 FINAL 14 8949.33\r\n< ACCEPT LOG 29 FINAL END 8183.15\r\n< ACCEPT LOG 3 2 22377.3 1\r\n< ACCEPT LOG 4 FINAL 2 22377.3\r\n< ACCEPT LOG 5 3 25619.4 0\r\n< ACCEPT LOG 6 FINAL 3 22377.3\r\n< ACCEPT LOG 7 4 15673.9 1\r\n< ACCEPT LOG 8 FINAL 4 15673.9\r\n< ACCEPT LOG 9 5 11544.4 1\r\n---\r\n> ACCEPT LOG 1 1 28924.9 1\r\n> ACCEPT LOG 10 FINAL 5 25500.6\r\n> ACCEPT LOG 11 6 25500.6 1\r\n> ACCEPT LOG 12 FINAL 6 25500.6\r\n> ACCEPT LOG 13 7 25490.8 1\r\n> ACCEPT LOG 14 FINAL 7 25490.8\r\n> ACCEPT LOG 15 8 25151.9 1\r\n> ACCEPT LOG 16 FINAL 8 25151.9\r\n> ACCEPT LOG 17 9 31029.6 0\r\n> ACCEPT LOG 18 FINAL 9 25151.9\r\n> ACCEPT LOG 19 10 25151.6 1\r\n> ACCEPT LOG 2 FINAL 1 28924.9\r\n> ACCEPT LOG 20 FINAL 10 25151.6\r\n> ACCEPT LOG 21 11 25151.9 1\r\n> ACCEPT LOG 22 FINAL 11 25151.9\r\n> ACCEPT LOG 23 12 25151.9 1\r\n> ACCEPT LOG 24 FINAL 12 25151.9\r\n> ACCEPT LOG 25 13 25086.7 1\r\n> ACCEPT LOG 26 FINAL 13 25086.7\r\n> ACCEPT LOG 27 14 25200.3 0\r\n> ACCEPT LOG 28 FINAL 14 25086.7\r\n> ACCEPT LOG 29 FINAL END 7450.87\r\n> ACCEPT LOG 3 2 28473.5 1\r\n> ACCEPT LOG 4 FINAL 2 28473.5\r\n> ACCEPT LOG 5 3 26556.2 1\r\n> ACCEPT LOG 6 FINAL 3 26556.2\r\n> ACCEPT LOG 7 4 35129.1 0\r\n> ACCEPT LOG 8 FINAL 4 26556.2\r\n> ACCEPT LOG 9 5 25500.6 1\r\n3222c3222\r\n< pose -978.067 8121.38 714.619 2.34691 51.8651 43.168 -27.2057 -118.597 1.03267 -14.3704 -37.1182 -7.36185 -4.26756 -2.67381 34.7675 271.347 -30.5441 0.01254 46.8151 44.2004 71.8035 8183.15\r\n---\r\n> pose -913.55 7383.99 661.087 2.31992 46.5812 43.1771 -31.2056 -117.39 1.23277 -14.3704 -37.1182 -4.83455 -5.14717 -2.67381 34.7675 269.23 -30.5441 0.01254 46.8151 46.6909 71.8035 7450.87\r\n3238,3255c3238,3255\r\n< ILE_16 -4.66453 0.2852 -0.14032 0.0262 0.66475 0.07475 -0.24384 -0.31302 0 0 0 0 0 0 0.00388 0.25215 -0.76008 0 2.30374 0 3.32677 0.81564\r\n< VAL_17 -4.54469 0.33024 2.0739 0.01691 0.19233 0.04187 -0.25342 -0.84875 0 0 0 0 0 0 0.04715 0.04104 -0.77532 0 2.64269 0 -0.4191 -1.45515\r\n< ILE_18 -6.92505 4.88568 0.56886 0.0306 0.9429 0.0875 -0.27243 -0.37975 0 0 0 0 0 0 -0.01404 0.88545 -0.63184 0 2.30374 0 -0.4237 1.05793\r\n< ARG_19 -4.8284 1.12541 2.87077 0.01417 0.16334 0.3047 -0.13244 -0.92581 0 0 0 0 0 0 -0.01901 2.34044 0.02969 0 -0.09474 0 -0.20774 0.64039\r\n< SER_20 -3.65578 1.27439 3.80304 0.00175 0 0.04454 -0.24859 -0.21644 0 0 0 0 -0.04238 0 0.24002 0.34836 -0.45068 0 -0.28969 0 0.09232 0.90086\r\n< GLU_21 -1.97517 0.0594 2.38749 0.00664 0.05574 0.36561 0.02084 -0.98423 0 0 0 0 0 0 -0.02364 4.05671 -0.35167 0 -2.72453 0 -0.17776 0.71543\r\n< ASN_22 -5.44162 2.24853 5.87176 0.00931 0.08071 0.52002 -0.25546 -0.09132 0 0 0 0 0 0 -0.022 2.42991 -0.89164 0 -1.34026 0 0.20768 3.32562\r\n< LEU_23 -11.2948 168.807 8.6269 0.01622 0.50184 0.08539 0.00976 2.15946 0 0 0 0 0 0 0.15219 0.07373 -0.24704 0 1.66147 0 0.28451 170.837\r\n< THR_24 -5.26061 35.8895 6.52525 0.01852 0.80172 0.07052 -0.23332 -0.51944 0 0 0 0 0 0 0.26659 2.28237 0.06266 0 1.15175 0 -0.30127 40.7542\r\n< ASP_25 -6.38026 33.275 8.55937 0.00512 0.02955 0.33546 -0.39483 -0.47583 0 0 0 -0.51346 0 0 0.03061 3.22266 0.21019 0 -2.14574 0 -0.06927 35.6886\r\n< ASN_26 -5.97858 44.3604 6.01868 0.00615 0.01031 0.54155 -0.0706 0.40527 0 0 0 -0.51346 0 0 -0.04696 3.59163 -0.08376 0 -1.34026 0 0.198 47.0984\r\n< ALA_27 -2.34447 0.02977 2.55536 0.00149 0 0 -0.35405 -0.20736 0 0 0 0 0 0 -0.03089 0 -0.02105 0 1.32468 0 -0.01869 0.93478\r\n< LYS_28 -5.00662 1.66793 6.24115 0.01265 0.277 0.25941 -0.04748 -1.64825 0 0 0 0 0 0 0.01654 1.76039 -0.01531 0 -0.71458 0 -0.26783 2.53501\r\n< THR_29 -3.67014 0.22884 2.58336 0.00901 0.10149 0.05253 -0.03613 -0.63138 0 0 0 0 0 0 0.06516 0.16591 0.05418 0 1.15175 0 -0.29569 -0.22112\r\n< ILE_30 -9.43233 17.8328 4.59444 0.02519 0.61797 0.07301 0.1741 -1.81106 0 0 0 0 0 0 0.07641 0.29412 -0.66639 0 2.30374 0 -0.42031 13.6616\r\n< ILE_31 -6.27309 1.46485 2.2388 0.03395 1.016 0.13656 -0.0828 -1.28812 0 0 0 0 0 0 -0.0266 4.15557 -0.6411 0 2.30374 0 -0.36867 2.6691\r\n< VAL_32 -5.90699 0.67165 0.90478 0.01758 0.19747 0.04679 -0.11463 -1.27735 0 0 0 0 0 0 -0.02322 0.02591 -0.6336 0 2.64269 0 -0.29611 -3.74504\r\n< HIS_D_33 -5.94393 0.61205 3.39242 0.0046 0.01983 0.39142 -0.23012 -1.57652 0 0 0 0 0 0 0.02405 2.10626 0.05264 0 -0.30065 0 -0.12286 -1.5708\r\n---\r\n> ILE_16 -4.6887 0.2852 -0.15804 0.0262 0.66475 0.07475 -0.24607 -0.31045 0 0 0 0 0 0 0.00388 0.25215 -0.76008 0 2.30374 0 3.32677 0.7741\r\n> VAL_17 -4.56423 0.33913 2.06729 0.01691 0.19233 0.04187 -0.25649 -0.85041 0 0 0 0 0 0 0.04715 0.04104 -0.77532 0 2.64269 0 -0.4191 -1.47714\r\n> ILE_18 -4.46979 0.79791 -0.86197 0.02996 0.88926 0.09007 -0.29172 -0.37965 0 0 0 0 0 0 -0.01404 1.03146 -0.63184 0 2.30374 0 -0.4237 -1.9303\r\n> ARG_19 -4.80619 1.12407 2.87973 0.01417 0.16334 0.3047 -0.13025 -0.96279 0 0 0 0 0 0 -0.01901 2.34044 0.02969 0 -0.09474 0 -0.20774 0.63542\r\n> SER_20 -3.00665 0.38345 2.70903 0.00179 0 0.04508 -0.17745 -0.23582 0 0 0 0 0 0 0.24002 0.35237 -0.45068 0 -0.28969 0 0.09232 -0.33623\r\n> GLU_21 -1.95838 0.11545 2.31074 0.00664 0.05574 0.36561 0.0645 -0.96389 0 0 0 0 0 0 -0.02364 4.05671 -0.35167 0 -2.72453 0 -0.17776 0.77551\r\n> ASN_22 -4.53347 0.30181 4.39632 0.00931 0.08071 0.52002 -0.29392 -0.00165 0 0 0 0 0 0 -0.022 2.42991 -0.89164 0 -1.34026 0 0.20768 0.8628\r\n> LEU_23 -5.40399 25.9729 2.73533 0.01604 0.51592 0.08878 -0.08301 -0.05793 0 0 0 0 0 0 0.15219 0.44792 -0.24704 0 1.66147 0 0.28451 26.0831\r\n> THR_24 -4.01779 4.83529 3.61969 0.01866 0.80298 0.07052 -0.08506 0.50203 0 0 0 0 0 0 0.26659 2.28237 0.06266 0 1.15175 0 -0.30127 9.20843\r\n> ASP_25 -4.92678 0.28457 6.11611 0.00486 0.02336 0.3479 -0.32679 -1.15479 0 0 0 -0.29694 0 0 0.03061 3.37174 0.21019 0 -2.14574 0 -0.06927 1.46904\r\n> ASN_26 -4.40302 0.32273 4.30656 0.00706 0.04194 0.61318 -0.56335 0.0388 0 0 0 -0.29694 0 0 -0.04696 5.7441 -0.08376 0 -1.34026 0 0.198 4.53808\r\n> ALA_27 -2.05224 0.04091 2.23113 0.00149 0 0 -0.31798 -0.19287 0 0 0 0 0 0 -0.03089 0 -0.02105 0 1.32468 0 -0.01869 0.96449\r\n> LYS_28 -3.63927 0.13967 4.1659 0.01847 0.83718 0.25519 -0.20456 -1.43939 0 0 0 0 0 0 0.01654 2.57508 -0.01531 0 -0.71458 0 -0.26783 1.72708\r\n> THR_29 -3.55692 0.22861 2.36025 0.00901 0.10149 0.05253 -0.02703 -1.05691 0 0 0 0 0 0 0.06516 0.16591 0.05418 0 1.15175 0 -0.29569 -0.74768\r\n> ILE_30 -6.37985 0.37247 2.1704 0.02632 0.68996 0.07263 0.0569 -1.54119 0 0 0 0 0 0 0.07641 0.33931 -0.66639 0 2.30374 0 -0.42031 -2.8996\r\n> ILE_31 -6.27581 1.46494 2.23732 0.03395 1.016 0.13656 -0.08274 -1.24739 0 0 0 0 0 0 -0.0266 4.15557 -0.6411 0 2.30374 0 -0.36867 2.70578\r\n> VAL_32 -5.81288 0.67174 0.90158 0.01758 0.19747 0.04679 -0.12403 -1.28077 0 0 0 0 0 0 -0.02322 0.02591 -0.6336 0 2.64269 0 -0.29611 -3.66685\r\n> HIS_D_33 -5.94496 0.61205 3.39314 0.0046 0.01983 0.39142 -0.23012 -1.57852 0 0 0 0 0 0 0.02405 2.10626 0.05264 0 -0.30065 0 -0.12286 -1.57312\r\n3286c3286\r\n< LEU_64 -9.18856 1.86285 2.16386 0.02107 0.86105 0.08647 -0.17403 -0.96315 0 0 0 0 0 0 0.50963 1.17447 0.00308 0 1.66147 0 0.82851 -1.15327\r\n---\r\n> LEU_64 -9.189 1.86285 2.16386 0.02107 0.86105 0.08647 -0.17403 -0.96315 0 0 0 0 0 0 0.50963 1.17447 0.00308 0 1.66147 0 0.82851 -1.15371\r\n3288,3304c3288,3304\r\n< LYS_66 -4.73665 0.71207 4.67709 0.01205 0.13678 0.40704 -0.35278 -0.0122 0 0 0 0 0 0 -0.02325 10.8349 -0.07528 0 -0.71458 0 -0.05354 10.8117\r\n< VAL_67 -7.04206 3.35398 2.4425 0.0167 0.22857 0.05342 -0.28117 -0.87111 0 0 0 0 0 0 0.11549 0.12058 -0.19632 0 2.64269 0 -0.27767 0.30559\r\n< SER_68 -6.8558 0.74559 6.21723 0.00144 0.00015 0.02299 -0.05851 -2.38701 0 0 0 0 0 0 -0.02676 0.51149 0.32604 0 -0.28969 0 -0.02198 -1.81482\r\n< LYS_69 -5.62796 0.55917 5.25063 0.01859 0.73543 0.38494 -0.27937 -0.79491 0 0 0 0 0 0 -0.03466 3.0628 -0.07241 0 -0.71458 0 -0.16328 2.32439\r\n< ILE_70 -7.62514 0.81485 4.73901 0.03191 1.03419 0.11507 -0.21287 -1.12535 0 0 0 -0.45709 0 0 0.0053 1.24554 -0.20089 0 2.30374 0 -0.23012 0.43816\r\n< LEU_71 -13.9716 232.315 7.55649 0.01802 0.50887 0.07177 -0.01209 -2.14821 0 0 0 0 0 0 0.01291 2.93122 -0.30968 0 1.66147 0 -0.15898 228.476\r\n< GLN_72 -6.4339 0.62906 5.66918 0.00647 0.02412 0.18277 -0.31902 -1.5354 0 0 0 0 0 0 0.12702 2.55907 -0.13798 0 -1.45095 0 -0.38177 -1.06132\r\n< GLU_73 -3.81526 0.48577 3.73448 0.00615 0.03142 0.29445 -0.36726 -0.02216 0 0 0 0 0 0 0.05566 2.72437 -0.11008 0 -2.72453 0 -0.46152 -0.16853\r\n< HIS_D_74 -11.1063 82.3737 10.2873 0.00489 0.02905 0.42687 -0.38422 -0.9809 0 0 0 -0.45709 0 0 -0.00402 2.15304 -0.35575 0 -0.30065 0 -0.24877 81.4371\r\n< PHE_75 -18.3693 1486.23 12.3636 0.04584 1.33968 0.19172 -0.52285 -0.59519 0.30456 0 0 0 0 0 -0.03326 3.16979 -0.21396 0 1.21829 0 0.23741 1485.37\r\n< PRO_76 -4.52245 6.45143 3.01232 0.00344 0.0107 0.07426 -0.23452 -0.29376 0.47959 0 0 0 0 0 0.41199 0.2152 -0.40039 0 -1.64321 0 0.33436 3.89896\r\n< ASN_77 -1.51232 0.14085 1.52643 0.00828 0.04916 0.31954 -0.14022 -0.06729 0 0 0 0 0 0 -0.08847 1.56856 -0.99151 0 -1.34026 0 -0.37107 -0.89831\r\n< LYS_78 -11.2819 663.14 9.81308 0.00901 0.06204 0.1853 -0.97417 -1.90369 0 0 0 0 -0.27899 0 0.07403 1.76973 0.07986 0 -0.71458 0 -0.49114 659.489\r\n< ALA_79 -3.70157 0.34736 2.47642 0.00141 0 0 0.18631 -1.03843 0 0 0 0 0 0 0.04218 0 -0.04145 0 1.32468 0 -0.21394 -0.61703\r\n< ILE_80 -7.96537 1.07307 1.03605 0.03131 0.87208 0.0962 -0.2154 -0.41034 0 0 0 0 0 0 0.00144 1.29038 -0.58686 0 2.30374 0 -0.25227 -2.72595\r\n< LYS_81 -6.9984 0.23554 5.49228 0.01333 0.2516 0.21269 -0.26841 -2.7071 0 0 0 0 0 0 0.0316 2.5192 0.15137 0 -0.71458 0 -0.11953 -1.90041\r\n< PHE_82 -7.90418 0.39903 1.46292 0.02251 0.05619 0.22634 -0.22762 -1.13694 0 0 0 0 0 0 -0.0095 1.58416 -0.08621 0 1.21829 0 -0.06576 -4.46078\r\n---\r\n> LYS_66 -4.73544 0.71207 4.67709 0.01205 0.13678 0.40704 -0.35278 -0.01122 0 0 0 0 0 0 -0.02325 10.8349 -0.07528 0 -0.71458 0 -0.05354 10.8138\r\n> VAL_67 -6.86065 0.71075 2.57643 0.0167 0.22857 0.05342 -0.34733 -0.78555 0 0 0 0 0 0 0.11549 0.12058 -0.19632 0 2.64269 0 -0.27767 -2.0029\r\n> SER_68 -6.87943 0.75174 6.26347 0.00144 0.00015 0.02299 -0.05377 -2.38087 0 0 0 0 0 0 -0.02676 0.51149 0.32604 0 -0.28969 0 -0.02198 -1.77517\r\n> LYS_69 -5.6521 0.61726 5.2917 0.01859 0.73543 0.38494 -0.28414 -0.77327 0 0 0 0 0 0 -0.03466 3.0628 -0.07241 0 -0.71458 0 -0.16328 2.41629\r\n> ILE_70 -6.39145 0.81344 3.89654 0.03191 1.03419 0.11507 -0.35121 -0.84805 0 0 0 0 0 0 0.0053 1.24554 -0.20089 0 2.30374 0 -0.23012 1.42403\r\n> LEU_71 -8.14747 0.85067 2.43398 0.01555 0.4647 0.07788 -0.08384 -1.32156 0 0 0 0 0 0 0.01291 0.14036 -0.30968 0 1.66147 0 -0.15898 -4.36401\r\n> GLN_72 -6.13937 0.62959 5.30813 0.00647 0.02412 0.18277 -0.28416 -1.48295 0 0 0 0 0 0 0.12702 2.55907 -0.13798 0 -1.45095 0 -0.38177 -1.04\r\n> GLU_73 -3.30889 0.54575 3.41018 0.00656 0.03617 0.31527 -0.2607 -0.0382 0 0 0 0 0 0 0.05566 2.53071 -0.11008 0 -2.72453 0 -0.46152 -0.00362\r\n> HIS_D_74 -5.83635 27.0889 3.08539 0.00773 0.13651 0.91219 -0.23016 -0.85609 0 0 0 0 0 0 -0.00402 4.20245 -0.35575 0 -0.30065 0 -0.24877 27.6014\r\n> PHE_75 -8.22753 2.39793 3.61446 0.02308 0.06256 0.28016 -0.29891 0.12383 0.39047 0 0 0 0 0 -0.03326 3.0879 -0.21396 0 1.21829 0 0.23741 2.66244\r\n> PRO_76 -4.75862 22.5389 4.06559 0.00345 0.0107 0.07471 -0.2571 -0.22098 0.59377 0 0 0 0 0 0.41199 0.21388 -0.40039 0 -1.64321 0 0.33436 20.967\r\n> ASN_77 -2.28605 0.52028 2.6033 0.00768 0.04081 0.31627 0.02114 -0.30522 0 0 0 0 -0.15605 0 -0.08847 1.51274 -0.99151 0 -1.34026 0 -0.37107 -0.51639\r\n> LYS_78 -9.12024 56.0799 11.1657 0.01427 0.30708 0.29395 0.01828 -2.14797 0 0 0 0 0 0 0.07403 2.50528 0.07986 0 -0.71458 0 -0.49114 58.0644\r\n> ALA_79 -3.64805 0.32656 2.42606 0.00135 0 0 0.2012 -0.92748 0 0 0 0 0 0 0.04218 0 -0.04145 0 1.32468 0 -0.21394 -0.50888\r\n> ILE_80 -7.34971 1.03966 0.76693 0.03131 0.87208 0.0962 -0.19032 -0.40761 0 0 0 0 0 0 0.00144 1.29038 -0.58686 0 2.30374 0 -0.25227 -2.38502\r\n> LYS_81 -6.99528 0.23571 5.47667 0.01333 0.2516 0.21269 -0.26312 -2.65532 0 0 0 0 0 0 0.0316 2.5192 0.15137 0 -0.71458 0 -0.11953 -1.85566\r\n> PHE_82 -7.97375 0.39903 1.40664 0.02251 0.05619 0.22634 -0.22762 -1.13645 0 0 0 0 0 0 -0.0095 1.58416 -0.08621 0 1.21829 0 -0.06576 -4.58614\r\n3337c3337\r\n< THR_115 -3.50542 0.49098 1.88578 0.00939 0.11336 0.04805 -0.28045 -0.36282 0 0 0 0 0 0 0.06952 0.68869 0.11616 0 1.15175 0 0.30152 0.72649\r\n---\r\n> THR_115 -3.50605 0.49098 1.88493 0.00939 0.11336 0.04805 -0.28049 -0.36318 0 0 0 0 0 0 0.06952 0.68869 0.11616 0 1.15175 0 0.30152 0.72461\r\n3339c3339\r\n< ASN_117 -2.24308 0.08991 2.05083 0.00473 0.01008 0.2385 -0.34004 -0.03035 0 0 0 0 0 0 1.03081 1.74074 0.46501 0 -1.34026 0 0.36929 2.04617\r\n---\r\n> ASN_117 -2.24309 0.08991 2.05083 0.00473 0.01008 0.2385 -0.34004 -0.03035 0 0 0 0 0 0 1.03081 1.74074 0.46501 0 -1.34026 0 0.36929 2.04616\r\n3362,3379c3362,3379\r\n< LEU_140 -5.73242 0.41859 1.14574 0.01335 0.25141 0.05257 0.00877 -1.64223 0 0 0 0 0 0 0.11885 0.30752 0.04175 0 1.66147 0 0.30463 -3.05001\r\n< LEU_141 -6.19496 0.54745 2.31262 0.01458 0.39063 0.05954 0.12931 -1.79084 0 0 0 0 0 0 -0.05237 1.24443 -0.34932 0 1.66147 0 0.01706 -2.0104\r\n< LEU_142 -7.24865 0.39201 2.70283 0.01507 0.38455 0.04307 -0.00838 -1.7269 0 0 0 0 0 0 0.10326 0.14606 0.08402 0 1.66147 0 0.02061 -3.43099\r\n< THR_143 -4.96866 0.24895 5.13457 0.00809 0.08928 0.05661 0.03206 -1.64872 0 0 0 0 0 0 -0.02208 0.06824 0.19005 0 1.15175 0 0.2599 0.60004\r\n< ARG_144 -17.7797 1088.11 19.8859 0.02199 0.39777 0.38523 0.02577 -2.09847 0 0 0 0 0 0 -0.00419 3.88129 -0.10072 0 -0.09474 0 0.11111 1092.74\r\n< ASP_145 -4.05607 0.33282 5.5478 0.00441 0.01101 0.34016 -0.06309 -0.81626 0 0 0 0 -0.65166 0 0.00111 3.7881 -0.48134 0 -2.14574 0 -0.217 1.59425\r\n< GLY_146 -2.16931 0.07903 1.88337 0.00011 0 0 -0.03273 0.6086 0 0 0 0 0 0 0.52717 0 -0.94607 0 0.79816 0 -0.07147 0.67686\r\n< GLY_147 -1.04659 0.12879 1.39457 9e-05 0 0 -0.1228 0.34531 0 0 0 0 0 0 0.16439 0 -1.51463 0 0.79816 0 0.16185 0.30914\r\n< ASN:N-glycosylated_148 -3.31263 6.23591 4.00565 0.01476 0.1923 0.64298 -0.32902 -0.63375 0 0 0 -0.67906 0 0 0.3185 0 -0.9714 0 -1.34026 0 0.16869 4.31267\r\n< ASP_149 -2.95297 0.34435 4.43053 0.00481 0.0177 0.9547 -0.2144 -0.8024 0 0 0 0 0 0 1.11121 5.59918 -0.15644 0 -2.14574 0 -0.02605 6.16447\r\n< ASP_150 -2.03352 0.24859 2.81206 0.00621 0.0278 0.6965 -0.3022 0.45911 0 0 0 0 0 0 0.86767 2.80656 -0.36374 0 -2.14574 0 -0.28895 2.79035\r\n< ASN:N-glycosylated_151 -4.03787 2.00469 4.53454 0.00703 0.04421 0.30198 -0.51148 -0.06937 0 0 0 -0.18708 0 0 0.26842 0 0.03087 0 -1.34026 0 -0.38184 0.66384\r\n< ASP_152 -4.9693 0.87121 6.27361 0.00609 0.03534 0.3572 -0.23496 -2.19063 0 0 0 0 0 0 -0.05556 2.06188 -0.48023 0 -2.14574 0 -0.30852 -0.77963\r\n< THR_153 -4.32642 0.52461 3.18745 0.01304 0.38182 0.07552 -0.295 -0.45248 0 0 0 0 0 0 -0.00419 0.41899 0.34036 0 1.15175 0 0.93074 1.94619\r\n< GLU_154 -12.9003 989.112 15.9377 0.01033 0.17865 0.73594 -0.62911 -0.51166 0 0 0 0 0 0 -0.03716 4.72387 0.1316 0 -2.72453 0 1.36955 995.397\r\n< THR_155 -5.92186 0.17589 4.919 0.00869 0.10158 0.05618 -0.36954 -1.36477 0 0 0 0 0 0 -0.02649 0.08957 0.03835 0 1.15175 0 0.30325 -0.83839\r\n< PHE_156 -12.4012 17.5321 4.31654 0.02274 0.06975 0.21874 -0.11038 -1.78363 0 0 0 0 0 0 -0.01129 1.56166 -0.22303 0 1.21829 0 -0.0894 10.3208\r\n< ARG_157 -7.75586 0.4363 7.84091 0.01523 0.18412 0.32878 0.10463 -4.81238 0.00067 0 0 -0.18968 -0.65166 0 -0.00744 2.03283 -0.14053 0 -0.09474 0 -0.06965 -2.77846\r\n---\r\n> LEU_140 -5.73258 0.41859 1.14574 0.01335 0.25141 0.05257 0.00877 -1.64379 0 0 0 0 0 0 0.11885 0.30752 0.04175 0 1.66147 0 0.30463 -3.05174\r\n> LEU_141 -6.19501 0.54745 2.31262 0.01458 0.39063 0.05954 0.12931 -1.79098 0 0 0 0 0 0 -0.05237 1.24443 -0.34932 0 1.66147 0 0.01706 -2.01059\r\n> LEU_142 -7.20348 0.38756 2.63369 0.01507 0.38455 0.04307 0.02161 -1.71855 0 0 0 0 0 0 0.10326 0.14606 0.08402 0 1.66147 0 0.02061 -3.42107\r\n> THR_143 -4.40539 0.13912 4.71299 0.00809 0.08928 0.05661 0.00523 -1.38442 0 0 0 0 0 0 -0.02208 0.06824 0.19005 0 1.15175 0 0.2599 0.86937\r\n> ARG_144 -8.95937 0.47448 7.77325 0.01724 0.21307 0.5072 0.09134 -3.16195 0 0 0 -0.35579 -0.60128 0 -0.00419 2.69535 -0.10072 0 -0.09474 0 0.11111 -1.395\r\n> ASP_145 -3.30373 0.09784 4.36608 0.00441 0.01101 0.34016 -0.14444 -1.51777 0 0 0 0 -0.65166 0 0.00111 3.7881 -0.48134 0 -2.14574 0 -0.217 0.14704\r\n> GLY_146 -1.86927 0.06874 1.64261 0.00011 0 0 -0.19191 0.48213 0 0 0 0 0 0 0.52717 0 -0.94607 0 0.79816 0 -0.07147 0.4402\r\n> GLY_147 -1.17344 0.13471 1.31995 9e-05 0 0 -0.17093 0.72132 0 0 0 0 0 0 0.16439 0 -1.51463 0 0.79816 0 0.16185 0.44146\r\n> ASN:N-glycosylated_148 -5.81939 17.9145 7.47995 0.01461 0.18907 0.65832 -0.86632 0.40503 0 0 0 0 -0.00385 0 0.3185 0 -0.9714 0 -1.34026 0 0.16869 18.1474\r\n> ASP_149 -5.54106 78.5151 6.67318 0.00389 0.01249 0.28699 -0.18996 0.68756 0 0 0 0 0 0 1.11121 2.4607 -0.15644 0 -2.14574 0 -0.02605 81.6919\r\n> ASP_150 -10.6527 1447.41 15.567 0.00565 0.03303 0.35659 -1.76559 1.77123 0 0 0 0 0 0 0.86767 2.45341 -0.36374 0 -2.14574 0 -0.28895 1453.25\r\n> ASN:N-glycosylated_151 -7.35836 401.688 9.42117 0.12684 6.12791 0.30494 -0.75149 -1.1477 0 0 0 0 0 0 0.26842 0 0.03087 0 -1.34026 0 -0.38184 406.989\r\n> ASP_152 -9.14262 278.672 11.8809 0.00611 0.03525 0.35869 -0.95478 -2.99746 0 0 0 0 0 0 -0.05556 2.03583 -0.48023 0 -2.14574 0 -0.30852 276.904\r\n> THR_153 -4.39002 0.49791 3.14453 0.01282 0.37946 0.07555 -0.24486 -0.06629 0 0 0 0 0 0 -0.00419 0.41899 0.34036 0 1.15175 0 0.93074 2.24675\r\n> GLU_154 -6.76377 0.87593 7.46719 0.00828 0.08036 0.60441 0.07248 -2.02686 0 0 0 0 -0.60128 0 -0.03716 3.96373 0.1316 0 -2.72453 0 1.36955 2.41994\r\n> THR_155 -5.08141 0.10336 3.87089 0.00869 0.10158 0.05618 -0.31394 -1.00933 0 0 0 0 0 0 -0.02649 0.08957 0.03835 0 1.15175 0 0.30325 -0.70756\r\n> PHE_156 -8.9516 1.08408 1.43165 0.02274 0.06975 0.21874 -0.05632 -1.49219 0 0 0 0 0 0 -0.01129 1.56166 -0.22303 0 1.21829 0 -0.0894 -5.21694\r\n> ARG_157 -7.75494 0.4363 7.84091 0.01523 0.18412 0.32878 0.10463 -4.81541 0.00067 0 0 -0.18968 -0.65166 0 -0.00744 2.03283 -0.14053 0 -0.09474 0 -0.06965 -2.78056\r\n3383,3396c3383,3396\r\n< ->4)-beta-D-Glcp:2-AcNH_161 -4.43234 8.58418 4.08078 0.04718 0.58616 1.10622 -0.55186 -0.06249 0 0 0 -0.18708 0 0 0 0 0 0 0 1.77819 0 10.9489\r\n< ->4)-beta-D-Glcp:2-AcNH_162 -4.69439 13.9708 5.46318 0.0476 0.59269 1.11149 -0.26773 -0.0762 0 0 0 0 0 0 0 0 0 0 0 2.88894 0 19.0364\r\n< ->3)-beta-D-Manp:->6)-branch_163 -4.46679 22.1752 5.23024 0.01896 0.14688 0.52218 -0.46093 0.16028 0 0 0 0 0 0 0 0 0 0 0 3.45957 0 26.7856\r\n< ->4)-alpha-D-Manp:non-reducing_end_164 -1.94133 13.7132 2.07844 0.0174 0.11935 0.40182 -0.28639 -0.12383 0 0 0 0 0 0 0 0 0 0 0 3.20915 0 17.1878\r\n< ->3)-alpha-D-Manp:->6)-branch_165 -3.83463 9.79414 5.14384 0.0174 0.11234 0.58225 -0.37084 0.00665 0 0 0 0 0 0 0 0 0 0 0 6.60516 0 18.0563\r\n< ->4)-alpha-D-Manp:non-reducing_end_166 -2.06051 7.62404 2.91893 0.01719 0.11499 0.49365 -0.10934 -0.12062 0 0 0 0 0 0 0 0 0 0 0 1.93682 0 10.8152\r\n< ->4)-alpha-D-Manp:non-reducing_end_167 -1.13827 0.88009 1.52998 0.01744 0.11943 0.40181 -0.18982 -0.10682 0 0 0 0 0 0 0 0 0 0 0 4.47177 0 5.98561\r\n< ->4)-beta-D-Glcp:2-AcNH_168 -9.11376 76.0514 12.403 0.04832 0.60045 1.04993 -1.28415 -1.39544 0 0 0 -0.67906 -0.27899 0 0 0 0 0 0 0.64406 0 78.0458\r\n< ->4)-beta-D-Glcp:2-AcNH_169 -25.4275 1049.9 29.6395 0.20266 15.4599 0.74118 -0.68072 0.69431 0 0 0 -0.07969 0 0 0 0 0 0 0 1.71228 0 1072.16\r\n< ->3)-beta-D-Manp:->6)-branch_170 -19.9279 715.768 23.0616 0.02255 0.48217 0.43752 -0.78757 0.92262 0 0 0 0 0 0 0 0 0 0 0 2.60673 0 722.586\r\n< ->4)-alpha-D-Manp:non-reducing_end_171 -18.2325 864.227 18.7893 0.01736 0.1221 0.59571 -0.05426 0.43787 0 0 0 0 0 0 0 0 0 0 0 6.3948 0 872.297\r\n< ->3)-alpha-D-Manp:->6)-branch_172 -13.7128 140.725 17.9699 0.018 0.12197 0.50632 -0.32831 2.44223 0 0 0 -0.07969 0 0 0 0 0 0 0 2.35684 0 150.019\r\n< ->4)-alpha-D-Manp:non-reducing_end_173 -4.42933 11.3745 6.04912 0.01715 0.11462 0.49341 0.16046 -0.36598 0 0 0 0 0 0 0 0 0 0 0 0.21432 0 13.6282\r\n< ->4)-alpha-D-Manp:non-reducing_end_174 -16.5692 200.402 20.375 0.01706 0.12048 0.62053 0.50346 -2.36527 0 0 0 0 -0.04238 0 0 0 0 0 0 5.92176 0 208.983\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_161 -16.7249 2122.07 23.6388 0.04735 0.59171 1.12179 -1.68227 -0.55533 0 0 0 0 0 0 0 0 0 0 0 1.45779 0 2129.97\r\n> ->4)-beta-D-Glcp:2-AcNH_162 -7.52635 34.5089 9.53798 0.04695 0.57997 1.07348 -0.70292 -0.18913 0 0 0 0 0 0 0 0 0 0 0 1.35474 0 38.6836\r\n> ->3)-beta-D-Manp:->6)-branch_163 -3.72732 5.44943 4.49652 0.01906 0.1251 0.62747 -0.31935 -0.14972 0 0 0 0 0 0 0 0 0 0 0 2.26184 0 8.78303\r\n> ->4)-alpha-D-Manp:non-reducing_end_164 -1.27678 2.51408 1.68699 0.01741 0.11932 0.40184 -0.08145 -0.28448 0 0 0 0 0 0 0 0 0 0 0 1.56151 0 4.65845\r\n> ->3)-alpha-D-Manp:->6)-branch_165 -2.99384 2.52532 3.52173 0.01718 0.12694 0.62784 -0.35331 -0.03746 0 0 0 0 0 0 0 0 0 0 0 6.89458 0 10.329\r\n> ->4)-alpha-D-Manp:non-reducing_end_166 -1.23243 1.06919 1.59087 0.01743 0.11948 0.40181 -0.12914 -0.2277 0 0 0 0 0 0 0 0 0 0 0 0.65747 0 2.26698\r\n> ->4)-alpha-D-Manp:non-reducing_end_167 -0.89082 0.33252 1.0166 0.01744 0.11941 0.4019 -0.13317 -0.0184 0 0 0 0 0 0 0 0 0 0 0 0.78787 0 1.63335\r\n> ->4)-beta-D-Glcp:2-AcNH_168 -14.5854 127.508 16.2812 0.03544 0.35905 1.20176 -0.38171 0.77497 0 0 0 -0.35579 0 0 0 0 0 0 0 2.52149 0 133.359\r\n> ->4)-beta-D-Glcp:2-AcNH_169 -15.4459 224.339 19.8404 0.08561 4.7236 0.84598 0.18274 0.81651 0 0 0 0 0 0 0 0 0 0 0 5.10128 0 240.49\r\n> ->3)-beta-D-Manp:->6)-branch_170 -14.5844 1099.44 20.3118 0.02526 0.74936 0.42659 -1.69454 -0.02919 0 0 0 0 0 0 0 0 0 0 0 3.64677 0 1108.29\r\n> ->4)-alpha-D-Manp:non-reducing_end_171 -8.26826 68.9403 10.9706 0.01724 0.11539 0.47902 -0.33194 -0.41884 0 0 0 0 -0.00385 0 0 0 0 0 0 2.67266 0 74.1722\r\n> ->3)-alpha-D-Manp:->6)-branch_172 -11.6677 996.634 14.9027 0.01791 0.12502 0.54959 -1.20067 1.75473 0 0 0 0 0 0 0 0 0 0 0 9.93968 0 1011.05\r\n> ->4)-alpha-D-Manp:non-reducing_end_173 -2.15304 0.97594 2.68968 0.01716 0.11484 0.49368 0.00842 0.02993 0 0 0 0 -0.15605 0 0 0 0 0 0 0.27386 0 2.29442\r\n> ->4)-alpha-D-Manp:non-reducing_end_174 -8.14235 230.272 9.68074 0.01706 0.11851 0.62522 -0.45982 -0.20837 0 0 0 0 0 0 0 0 0 0 0 7.55939 0 239.462\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/rosetta_scripts_jd3/jd3_rs_glycosylated_pareto_4JAN_CH103_GP120_renum_0001_0001.pdb /home/benchmark/working_dir/master:61997/rosetta_scripts_jd3/jd3_rs_glycosylated_pareto_4JAN_CH103_GP120_renum_0001_0001.pdb\r\n8706c8706\r\n< ATOM 8676 1HD2 ASN G 463 -23.614 7.290 -93.253 1.00 0.00 H \r\n---\r\n> ATOM 8676 2HD2 ASN G 463 -23.658 8.844 -92.488 1.00 0.00 H \r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/rosetta_scripts_jd3/jd3_rs_score.sc /home/benchmark/working_dir/master:61997/rosetta_scripts_jd3/jd3_rs_score.sc\r\n3,4c3,4\r\n< SCORE: 10148.623 -2.674 -902.291 267.586 -115.150 2.255 45.102 43.617 10051.631 655.682 -6.860 -37.118 -7.953 -14.370 -28.883 34.767 -30.544 1.033 71.803 46.815 74.163 0.013 jd3_rs_default_two_glycans_0001\r\n< SCORE: 8183.152 -2.674 -978.067 271.347 -118.597 2.347 51.865 43.168 8121.380 714.619 -7.362 -37.118 -4.268 -14.370 -27.206 34.767 -30.544 1.033 71.803 46.815 44.200 0.013 jd3_rs_default_two_glycans_0002\r\n---\r\n> SCORE: 10143.728 -2.674 -901.932 267.586 -117.026 2.275 47.123 43.623 10046.407 655.644 -5.675 -37.118 -7.958 -14.370 -30.227 34.767 -30.544 1.033 71.803 46.815 74.163 0.013 jd3_rs_default_two_glycans_0001\r\n> SCORE: 7450.874 -2.674 -913.550 269.230 -117.390 2.320 46.581 43.177 7383.989 661.087 -4.835 -37.118 -5.147 -14.370 -31.206 34.767 -30.544 1.233 71.803 46.815 46.691 0.013 jd3_rs_default_two_glycans_0002\r\n", "state": "failed" }, "rosetta_scripts_loops": { "log": "", "state": "passed" }, "rosetta_scripts_setup": { "log": "", "state": "passed" }, "rosie_ligand_docking": { "log": "", "state": "passed" }, "rotamer_probability": { "log": "", "state": "passed" }, "rotamer_recovery": { "log": "", "state": "passed" }, "rotamer_recovery_compare_two_structures": { "log": "", "state": "passed" }, "rs_flexbbmoves": { "log": "", "state": "passed" }, "rs_loophash": { "log": "", "state": "passed" }, "sasa_metric_options": { "log": "", "state": "passed" }, "score12_docking": { "log": "", "state": "passed" }, "score_aln": { "log": "", "state": "passed" }, "score_jd2": { "log": "", "state": "passed" }, "score_only_silence": { "log": "", "state": "passed" }, "sdf_reader": { "log": "", "state": "passed" }, "secondary_structure_output": { "log": "", "state": "passed" }, "seed_ensemble_JD2_JI": { "log": "", "state": "passed" }, "select_best_unique_ligand_poses": { "log": "", "state": "passed" }, "selected_residue_count_metric": { "log": "", "state": "passed" }, "sequence_profile_constraints": { "log": "", "state": "passed" }, "sequence_recovery": { "log": "", "state": "passed" }, "sequence_tolerance": { "log": "", "state": "passed" }, "set_torsion": { "log": "", "state": "passed" }, "shobuns": { "log": "", "state": "passed" }, "silent2frag": { "log": "", "state": "passed" }, "simple_cycpep_predict": { "log": "", "state": "passed" }, "simple_cycpep_predict_1_4_bbmb": { "log": "", "state": "passed" }, "simple_cycpep_predict_angle": { "log": "", "state": "passed" }, "simple_cycpep_predict_anglelength": { "log": "", "state": "passed" }, "simple_cycpep_predict_beta_thioether_lariat": { "log": "", "state": "passed" }, "simple_cycpep_predict_bondangle_bondlength": { "log": "", "state": "passed" }, "simple_cycpep_predict_cartesian": { "log": "", "state": "passed" }, "simple_cycpep_predict_cispro": { "log": "", "state": "passed" }, "simple_cycpep_predict_cterm_isopeptide_lariat": { "log": "", "state": "passed" }, "simple_cycpep_predict_cterm_isopeptide_lariat_tailless": { "log": "", "state": "passed" }, "simple_cycpep_predict_design": { "log": "", "state": "passed" }, "simple_cycpep_predict_nmethyl": { "log": "", "state": "passed" }, "simple_cycpep_predict_nterm_isopeptide_lariat": { "log": "", "state": "passed" }, "simple_cycpep_predict_nterm_isopeptide_lariat_tailless": { "log": "", "state": "passed" }, "simple_cycpep_predict_octahedral_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_peptoid": { "log": "", "state": "passed" }, "simple_cycpep_predict_setting": { "log": "", "state": "passed" }, "simple_cycpep_predict_sidechain_isopeptide": { "log": "", "state": "passed" }, "simple_cycpep_predict_sidechain_isopeptide_reverse": { "log": "", "state": "passed" }, "simple_cycpep_predict_square_planar_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_square_pyramidal_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_symm_gly": { "log": "", "state": "passed" }, "simple_cycpep_predict_symmetric_sampling": { "log": "", "state": "passed" }, "simple_cycpep_predict_tbmb": { "log": "", "state": "passed" }, "simple_cycpep_predict_terminal_disulfide": { "log": "", "state": "passed" }, "simple_cycpep_predict_terminal_disulfide_internal_permutations": { "log": "", "state": "passed" }, "simple_cycpep_predict_terminal_disulfide_tails": { "log": "", "state": "passed" }, "simple_cycpep_predict_terminal_disulfide_tails_2": { "log": "", "state": "passed" }, "simple_cycpep_predict_tetrahedral_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_tetrahedral_metal_asp": { "log": "", "state": "passed" }, "simple_cycpep_predict_thioether_cis_sampling": { "log": "", "state": "passed" }, "simple_cycpep_predict_thioether_lariat": { "log": "", "state": "passed" }, "simple_cycpep_predict_tma": { "log": "", "state": "passed" }, "simple_cycpep_predict_trigonal_planar_metal": { "log": "", "state": "passed" }, "simple_cycpep_predict_trigonal_pyramidal_metal": { "log": "", "state": "passed" }, "simple_dna_test": { "log": "", "state": "passed" }, "simple_glycosylation": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/simple_glycosylation/info.log and /home/benchmark/working_dir/master:61997/simple_glycosylation/info.log differ\r\nFiles /home/benchmark/working_dir/master:61996/simple_glycosylation/multiple_pareto_4JAN_CH103_GP120_renum_0001_0001.pdb and /home/benchmark/working_dir/master:61997/simple_glycosylation/multiple_pareto_4JAN_CH103_GP120_renum_0001_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/simple_glycosylation/multiple_score.sc and /home/benchmark/working_dir/master:61997/simple_glycosylation/multiple_score.sc differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/simple_glycosylation/info.log /home/benchmark/working_dir/master:61997/simple_glycosylation/info.log\r\n183c183\r\n< protocols.carbohydrates.GlycanSampler: starting energy: 34130.2\r\n---\r\n> protocols.carbohydrates.GlycanSampler: starting energy: 34127.7\r\n192,196c192,200\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: NDZZZZZZZ, best_energy: 3559.21\r\n< core.pack.task: Packer task: initialize from command line() \r\n< core.pack.pack_rotamers: built 252 rotamers at 2 positions.\r\n< core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZ, best_energy: 2073.05\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: NDZZZZZZZ, best_energy: 3558.01\r\n> protocols.carbohydrates.LinkageConformerMover: Sampling alpha-D-Manp-(?->3)-beta-D-Manp- linkage \r\n> protocols.carbohydrates.LinkageConformerMover: Sampling conformer 1 which has a population of 1\r\n> protocols.carbohydrates.LinkageConformerMover: Complete\r\n> protocols.carbohydrates.GlycanSampler: Round: 10\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 594\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing 5 residues \r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 593\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing 6 residues \r\n198,199c202\r\n< core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 572 ASN:N-glycosylated\r\n< core.pack.pack_rotamers: built 1074 rotamers at 9 positions.\r\n---\r\n> core.pack.pack_rotamers: built 243 rotamers at 1 positions.\r\n201,203c204,205\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: NDZZZZZZZ, best_energy: 3558.63\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 585\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing 7 residues \r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: Z, best_energy: 2.95356\r\n> protocols.carbohydrates.GlycanSampler: Round: 20\r\n205,206c207\r\n< core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 572 ASN:N-glycosylated\r\n< core.pack.pack_rotamers: built 667 rotamers at 6 positions.\r\n---\r\n> core.pack.pack_rotamers: built 252 rotamers at 2 positions.\r\n208,211c209,211\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: NZZZZZ, best_energy: 3514.79\r\n< protocols.carbohydrates.GlycanSampler: Round: 10\r\n< protocols.carbohydrates.LinkageConformerMover: Sampling ->3)-alpha-D-Manp-(?->6)-beta-D-Manp- linkage \r\n< protocols.carbohydrates.LinkageConformerMover: Sampling conformer 1 which has a population of 0.5599\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZ, best_energy: 11.5982\r\n> protocols.carbohydrates.LinkageConformerMover: Sampling ->4)-beta-D-GlcpNAc-(?ASN linkage \r\n> protocols.carbohydrates.LinkageConformerMover: Sampling conformer 6 which has a population of 0.0063\r\n213,215c213,214\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 588\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing 1 residues \r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 598\r\n---\r\n> protocols.carbohydrates.GlycanSampler: Round: 30\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 590\r\n217,219d215\r\n< protocols.carbohydrates.GlycanSampler: Round: 20\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 592\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing 7 residues \r\n221c217\r\n< core.pack.pack_rotamers: built 909 rotamers at 6 positions.\r\n---\r\n> core.pack.pack_rotamers: built 1084 rotamers at 10 positions.\r\n223c219,220\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZZZZZ, best_energy: 58.5826\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: NKDZZZZZZZ, best_energy: 2082.5\r\n> protocols.carbohydrates.GlycanSampler: Round: 40\r\n225c222,223\r\n< core.pack.pack_rotamers: built 252 rotamers at 2 positions.\r\n---\r\n> core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 575 ASN:N-glycosylated\r\n> core.pack.pack_rotamers: built 1085 rotamers at 11 positions.\r\n227,228c225\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZ, best_energy: 8.96509\r\n< protocols.carbohydrates.GlycanSampler: Round: 30\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: NKNDZZZZZZZ, best_energy: 2074.52\r\n230,231c227\r\n< core.pack.rotamer_set.RotamerSet_: [ WARNING ] including current in order to get at least 1 rotamer !!!!!! 572 ASN:N-glycosylated\r\n< core.pack.pack_rotamers: built 1162 rotamers at 10 positions.\r\n---\r\n> core.pack.pack_rotamers: built 252 rotamers at 2 positions.\r\n233,236c229\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: SSNZZZZZZZ, best_energy: 50.9636\r\n< protocols.carbohydrates.LinkageConformerMover: Sampling ->4)-beta-D-GlcpNAc-(?ASN linkage \r\n< protocols.carbohydrates.LinkageConformerMover: Sampling conformer 6 which has a population of 0.0063\r\n< protocols.carbohydrates.LinkageConformerMover: Complete\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZ, best_energy: 16.9499\r\n238c231\r\n< protocols.carbohydrates.LinkageConformerMover: Sampling conformer 2 which has a population of 0.4401\r\n---\r\n> protocols.carbohydrates.LinkageConformerMover: Sampling conformer 1 which has a population of 0.5599\r\n240c233,245\r\n< protocols.carbohydrates.GlycanSampler: Round: 40\r\n---\r\n> protocols.carbohydrates.LinkageConformerMover: Sampling alpha-D-Manp-(?->3)-alpha-D-Manp- linkage \r\n> protocols.carbohydrates.LinkageConformerMover: Sampling conformer 1 which has a population of 1\r\n> protocols.carbohydrates.LinkageConformerMover: Complete\r\n> core.pack.task: Packer task: initialize from command line() \r\n> core.pack.pack_rotamers: built 1071 rotamers at 7 positions.\r\n> core.pack.interaction_graph.interaction_graph_factory: Instantiating DensePDInteractionGraph\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: ZZZZZZZ, best_energy: 37.7025\r\n> protocols.carbohydrates.LinkageConformerMover: Sampling alpha-D-Manp-(?->3)-beta-D-Manp- linkage \r\n> protocols.carbohydrates.LinkageConformerMover: Sampling conformer 1 which has a population of 1\r\n> protocols.carbohydrates.LinkageConformerMover: Complete\r\n> protocols.carbohydrates.GlycanSampler: Round: 50\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 593\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing 6 residues \r\n242c247\r\n< protocols.carbohydrates.LinkageConformerMover: Sampling conformer 1 which has a population of 0.9876\r\n---\r\n> protocols.carbohydrates.LinkageConformerMover: Sampling conformer 2 which has a population of 0.0124\r\n244c249,250\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 586\r\n---\r\n> protocols.carbohydrates.GlycanSampler: Round: 60\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 593\r\n246d251\r\n< protocols.carbohydrates.GlycanSampler: Round: 50\r\n248c253\r\n< core.pack.pack_rotamers: built 1161 rotamers at 9 positions.\r\n---\r\n> core.pack.pack_rotamers: built 1084 rotamers at 10 positions.\r\n250c255,257\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: SSZZZZZZZ, best_energy: 48.9728\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: NKDZZZZZZZ, best_energy: 2045.78\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 592\r\n> protocols.carbohydrates.GlycanTreeMinMover: Minimizing 7 residues \r\n252c259\r\n< core.pack.pack_rotamers: built 243 rotamers at 1 positions.\r\n---\r\n> core.pack.pack_rotamers: built 922 rotamers at 9 positions.\r\n254,259c261,262\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: Z, best_energy: 6.72816\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 591\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing 1 residues \r\n< protocols.carbohydrates.LinkageConformerMover: Sampling ->4)-beta-D-GlcpNAc-(?ASN linkage \r\n< protocols.carbohydrates.LinkageConformerMover: Sampling conformer 3 which has a population of 0.1613\r\n< protocols.carbohydrates.LinkageConformerMover: Complete\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: NKDZZZZZZ, best_energy: 1948.35\r\n> protocols.carbohydrates.GlycanSampler: Round: 70\r\n263,275c266,268\r\n< protocols.carbohydrates.GlycanSampler: Round: 60\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing from carbohydrate root: 597\r\n< protocols.carbohydrates.GlycanTreeMinMover: Minimizing 1 residues \r\n< protocols.carbohydrates.LinkageConformerMover: Sampling ->4)-beta-D-GlcpNAc-(?ASN linkage \r\n< protocols.carbohydrates.LinkageConformerMover: Sampling conformer 3 which has a population of 0.1613\r\n< protocols.carbohydrates.LinkageConformerMover: Complete\r\n< protocols.carbohydrates.GlycanSampler: Round: 70\r\n< protocols.carbohydrates.LinkageConformerMover: Sampling alpha-D-Manp-(?->6)-alpha-D-Manp- linkage \r\n< protocols.carbohydrates.LinkageConformerMover: Sampling conformer 1 which has a population of 0.5599\r\n< protocols.carbohydrates.LinkageConformerMover: Complete\r\n< protocols.carbohydrates.GlycanSampler: energy start: 34130.2\r\n< protocols.carbohydrates.GlycanSampler: energy final: -422.034\r\n< protocols.carbohydrates.util: Shear accepts: 467/560\r\n---\r\n> protocols.carbohydrates.GlycanSampler: energy start: 34127.7\r\n> protocols.carbohydrates.GlycanSampler: energy final: 1610.56\r\n> protocols.carbohydrates.util: Shear accepts: 393/560\r\n280c273\r\n< core.pack.pack_rotamers: built 2216 rotamers at 18 positions.\r\n---\r\n> core.pack.pack_rotamers: built 2144 rotamers at 16 positions.\r\n282,284c275,277\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: SNNTZZZZZZZZZZZZZZ, best_energy: 129.691\r\n< protocols.carbohydrates.util: pack accepted: 1\r\n< protocols.carbohydrates.util: Shear accepts: 442/560\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: NNZZZZZZZZZZZZZZ, best_energy: 1717.04\r\n> protocols.carbohydrates.util: pack accepted: 0\r\n> protocols.carbohydrates.util: Shear accepts: 398/560\r\n289c282\r\n< core.pack.pack_rotamers: built 2216 rotamers at 18 positions.\r\n---\r\n> core.pack.pack_rotamers: built 2144 rotamers at 16 positions.\r\n291,295c284,288\r\n< core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: SNNTZZZZZZZZZZZZZZ, best_energy: 129.144\r\n< protocols.carbohydrates.util: pack accepted: 1\r\n< protocols.carbohydrates.GlycanSampler: energy final post min: -422.359\r\n< protocols.carbohydrates.GlycanSampler: energy recov post min: -431.443\r\n< protocols.moves.TrialCounter: unk trials= 1195; accepts= 0.8033; energy_drop/trial= -28.91415\r\n---\r\n> core.pack.annealer.FixbbSimAnnealer: pack_rotamers run final: NNZZZZZZZZZZZZZZ, best_energy: 1700.3\r\n> protocols.carbohydrates.util: pack accepted: 0\r\n> protocols.carbohydrates.GlycanSampler: energy final post min: 1218.38\r\n> protocols.carbohydrates.GlycanSampler: energy recov post min: 1216.54\r\n> protocols.moves.TrialCounter: unk trials= 1195; accepts= 0.7004; energy_drop/trial= -27.53920\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/simple_glycosylation/multiple_pareto_4JAN_CH103_GP120_renum_0001_0001.pdb /home/benchmark/working_dir/master:61997/simple_glycosylation/multiple_pareto_4JAN_CH103_GP120_renum_0001_0001.pdb\r\n927,928c927,928\r\n< ATOM 883 CB SER L 81 -21.765 10.778 -80.642 1.00 0.00 C \r\n< ATOM 884 OG SER L 81 -21.765 9.381 -80.526 1.00 0.00 O \r\n---\r\n> ATOM 883 CB SER L 81 -21.766 10.778 -80.642 1.00 0.00 C \r\n> ATOM 884 OG SER L 81 -21.765 9.382 -80.515 1.00 0.00 O \r\n931,933c931,933\r\n< ATOM 887 1HB SER L 81 -21.269 11.069 -81.567 1.00 0.00 H \r\n< ATOM 888 2HB SER L 81 -21.202 11.214 -79.818 1.00 0.00 H \r\n< ATOM 889 HG SER L 81 -22.256 9.053 -81.282 1.00 0.00 H \r\n---\r\n> ATOM 887 1HB SER L 81 -21.272 11.061 -81.571 1.00 0.00 H \r\n> ATOM 888 2HB SER L 81 -21.200 11.220 -79.823 1.00 0.00 H \r\n> ATOM 889 HG SER L 81 -22.284 9.049 -81.251 1.00 0.00 H \r\n961c961\r\n< ATOM 917 OG SER L 83 -21.138 6.212 -87.374 1.00 0.00 O \r\n---\r\n> ATOM 917 OG SER L 83 -22.786 5.594 -85.931 1.00 0.00 O \r\n964,966c964,966\r\n< ATOM 920 1HB SER L 83 -21.374 6.951 -85.483 1.00 0.00 H \r\n< ATOM 921 2HB SER L 83 -22.629 5.848 -86.026 1.00 0.00 H \r\n< ATOM 922 HG SER L 83 -20.388 6.812 -87.385 1.00 0.00 H \r\n---\r\n> ATOM 920 1HB SER L 83 -21.332 6.334 -87.161 1.00 0.00 H \r\n> ATOM 921 2HB SER L 83 -21.330 6.967 -85.522 1.00 0.00 H \r\n> ATOM 922 HG SER L 83 -23.511 5.988 -85.439 1.00 0.00 H \r\n7584,7587c7584,7587\r\n< ATOM 7540 CB ASN G 355 -11.842 15.821 -96.499 1.00 0.00 C \r\n< ATOM 7541 CG ASN G 355 -10.410 16.069 -96.939 1.00 0.00 C \r\n< ATOM 7542 OD1 ASN G 355 -9.657 16.780 -96.272 1.00 0.00 O \r\n< ATOM 7543 ND2 ASN G 355 -10.026 15.480 -98.066 1.00 0.00 N \r\n---\r\n> ATOM 7540 CB ASN G 355 -11.843 15.833 -96.514 1.00 0.00 C \r\n> ATOM 7541 CG ASN G 355 -10.440 16.032 -97.018 1.00 0.00 C \r\n> ATOM 7542 OD1 ASN G 355 -10.196 16.028 -98.230 1.00 0.00 O \r\n> ATOM 7543 ND2 ASN G 355 -9.513 16.207 -96.110 1.00 0.00 N \r\n7590,7593c7590,7593\r\n< ATOM 7546 1HB ASN G 355 -11.910 15.974 -95.421 1.00 0.00 H \r\n< ATOM 7547 2HB ASN G 355 -12.094 14.779 -96.698 1.00 0.00 H \r\n< ATOM 7548 1HD2 ASN G 355 -9.093 15.608 -98.405 1.00 0.00 H \r\n< ATOM 7549 2HD2 ASN G 355 -10.669 14.909 -98.576 1.00 0.00 H \r\n---\r\n> ATOM 7546 1HB ASN G 355 -11.862 16.027 -95.441 1.00 0.00 H \r\n> ATOM 7547 2HB ASN G 355 -12.125 14.790 -96.663 1.00 0.00 H \r\n> ATOM 7548 1HD2 ASN G 355 -8.562 16.345 -96.387 1.00 0.00 H \r\n> ATOM 7549 2HD2 ASN G 355 -9.756 16.203 -95.141 1.00 0.00 H \r\n7598,7602c7598,7602\r\n< ATOM 7554 CB LYS G 357 -17.099 17.793 -95.597 1.00 0.00 C \r\n< ATOM 7555 CG LYS G 357 -16.416 17.445 -94.287 1.00 0.00 C \r\n< ATOM 7556 CD LYS G 357 -17.031 18.190 -93.115 1.00 0.00 C \r\n< ATOM 7557 CE LYS G 357 -16.359 17.811 -91.805 1.00 0.00 C \r\n< ATOM 7558 NZ LYS G 357 -16.961 18.515 -90.640 1.00 0.00 N \r\n---\r\n> ATOM 7554 CB LYS G 357 -17.096 17.784 -95.591 1.00 0.00 C \r\n> ATOM 7555 CG LYS G 357 -16.399 17.447 -94.280 1.00 0.00 C \r\n> ATOM 7556 CD LYS G 357 -16.955 18.273 -93.130 1.00 0.00 C \r\n> ATOM 7557 CE LYS G 357 -16.251 17.945 -91.821 1.00 0.00 C \r\n> ATOM 7558 NZ LYS G 357 -16.785 18.747 -90.686 1.00 0.00 N \r\n7605,7615c7605,7615\r\n< ATOM 7561 1HB LYS G 357 -16.922 18.849 -95.801 1.00 0.00 H \r\n< ATOM 7562 2HB LYS G 357 -18.173 17.661 -95.464 1.00 0.00 H \r\n< ATOM 7563 1HG LYS G 357 -16.502 16.373 -94.105 1.00 0.00 H \r\n< ATOM 7564 2HG LYS G 357 -15.359 17.701 -94.349 1.00 0.00 H \r\n< ATOM 7565 1HD LYS G 357 -16.926 19.264 -93.270 1.00 0.00 H \r\n< ATOM 7566 2HD LYS G 357 -18.092 17.952 -93.049 1.00 0.00 H \r\n< ATOM 7567 1HE LYS G 357 -16.447 16.737 -91.648 1.00 0.00 H \r\n< ATOM 7568 2HE LYS G 357 -15.299 18.063 -91.854 1.00 0.00 H \r\n< ATOM 7569 1HZ LYS G 357 -16.486 18.235 -89.794 1.00 0.00 H \r\n< ATOM 7570 2HZ LYS G 357 -16.868 19.514 -90.763 1.00 0.00 H \r\n< ATOM 7571 3HZ LYS G 357 -17.940 18.275 -90.570 1.00 0.00 H \r\n---\r\n> ATOM 7561 1HB LYS G 357 -16.932 18.843 -95.794 1.00 0.00 H \r\n> ATOM 7562 2HB LYS G 357 -18.167 17.641 -95.447 1.00 0.00 H \r\n> ATOM 7563 1HG LYS G 357 -16.537 16.389 -94.056 1.00 0.00 H \r\n> ATOM 7564 2HG LYS G 357 -15.331 17.644 -94.375 1.00 0.00 H \r\n> ATOM 7565 1HD LYS G 357 -16.824 19.334 -93.347 1.00 0.00 H \r\n> ATOM 7566 2HD LYS G 357 -18.020 18.071 -93.019 1.00 0.00 H \r\n> ATOM 7567 1HE LYS G 357 -16.378 16.888 -91.595 1.00 0.00 H \r\n> ATOM 7568 2HE LYS G 357 -15.185 18.147 -91.921 1.00 0.00 H \r\n> ATOM 7569 1HZ LYS G 357 -16.293 18.501 -89.839 1.00 0.00 H \r\n> ATOM 7570 2HZ LYS G 357 -16.655 19.730 -90.877 1.00 0.00 H \r\n> ATOM 7571 3HZ LYS G 357 -17.770 18.554 -90.571 1.00 0.00 H \r\n8675,8677c8675,8677\r\n< ATOM 8631 CG ASN G 460 -19.740 16.899 -85.166 1.00 0.00 C \r\n< ATOM 8632 OD1 ASN G 460 -20.210 18.008 -84.910 1.00 0.00 O \r\n< ATOM 8633 ND2 ASN G 460 -18.432 16.676 -85.249 1.00 0.00 N \r\n---\r\n> ATOM 8631 CG ASN G 460 -21.177 16.658 -84.323 1.00 0.00 C \r\n> ATOM 8632 OD1 ASN G 460 -22.182 16.381 -83.669 1.00 0.00 O \r\n> ATOM 8633 ND2 ASN G 460 -20.488 17.780 -84.138 1.00 0.00 N \r\n8680,8682c8680,8682\r\n< ATOM 8636 1HB ASN G 460 -21.347 15.646 -84.540 1.00 0.00 H \r\n< ATOM 8637 2HB ASN G 460 -20.040 14.798 -85.354 1.00 0.00 H \r\n< ATOM 8638 1HD2 ASN G 460 -18.008 15.970 -84.682 1.00 0.00 H \r\n---\r\n> ATOM 8636 1HB ASN G 460 -20.689 14.688 -84.974 1.00 0.00 H \r\n> ATOM 8637 2HB ASN G 460 -19.601 15.937 -85.563 1.00 0.00 H \r\n> ATOM 8638 2HD2 ASN G 460 -20.927 18.666 -84.281 1.00 0.00 H \r\n8701,8702c8701,8702\r\n< ATOM 8657 OD1 ASP G 462 -19.085 11.197 -87.271 1.00 0.00 O \r\n< ATOM 8658 OD2 ASP G 462 -19.238 9.153 -86.709 1.00 0.00 O \r\n---\r\n> ATOM 8657 OD1 ASP G 462 -18.659 11.051 -87.321 1.00 0.00 O \r\n> ATOM 8658 OD2 ASP G 462 -19.663 9.299 -86.659 1.00 0.00 O \r\n8712,8714c8712,8714\r\n< ATOM 8668 CG ASN G 463 -22.788 11.438 -94.905 1.00 0.00 C \r\n< ATOM 8669 OD1 ASN G 463 -22.137 12.481 -94.963 1.00 0.00 O \r\n< ATOM 8670 ND2 ASN G 463 -23.957 11.288 -95.517 1.00 0.00 N \r\n---\r\n> ATOM 8668 CG ASN G 463 -22.735 8.798 -93.977 1.00 0.00 C \r\n> ATOM 8669 OD1 ASN G 463 -23.548 8.312 -94.762 1.00 0.00 O \r\n> ATOM 8670 ND2 ASN G 463 -22.207 8.108 -92.972 1.00 0.00 N \r\n8717,8719c8717,8719\r\n< ATOM 8673 1HB ASN G 463 -22.230 9.379 -94.785 1.00 0.00 H \r\n< ATOM 8674 2HB ASN G 463 -22.994 10.008 -93.332 1.00 0.00 H \r\n< ATOM 8675 1HD2 ASN G 463 -24.135 10.467 -96.063 1.00 0.00 H \r\n---\r\n> ATOM 8673 1HB ASN G 463 -23.013 10.890 -93.641 1.00 0.00 H \r\n> ATOM 8674 2HB ASN G 463 -22.252 10.498 -95.177 1.00 0.00 H \r\n> ATOM 8675 2HD2 ASN G 463 -22.705 8.020 -92.110 1.00 0.00 H \r\n8724,8727c8724,8727\r\n< ATOM 8680 CB ASP G 464 -17.973 13.743 -93.855 1.00 0.00 C \r\n< ATOM 8681 CG ASP G 464 -17.313 13.192 -92.606 1.00 0.00 C \r\n< ATOM 8682 OD1 ASP G 464 -17.880 13.366 -91.505 1.00 0.00 O \r\n< ATOM 8683 OD2 ASP G 464 -16.223 12.590 -92.721 1.00 0.00 O \r\n---\r\n> ATOM 8680 CB ASP G 464 -17.973 13.743 -93.875 1.00 0.00 C \r\n> ATOM 8681 CG ASP G 464 -17.131 15.011 -93.819 1.00 0.00 C \r\n> ATOM 8682 OD1 ASP G 464 -17.543 15.945 -93.174 1.00 0.00 O \r\n> ATOM 8683 OD2 ASP G 464 -16.085 15.032 -94.422 1.00 0.00 O \r\n8730,8731c8730,8731\r\n< ATOM 8686 1HB ASP G 464 -17.832 13.033 -94.670 1.00 0.00 H \r\n< ATOM 8687 2HB ASP G 464 -17.472 14.670 -94.138 1.00 0.00 H \r\n---\r\n> ATOM 8686 1HB ASP G 464 -17.613 13.051 -93.113 1.00 0.00 H \r\n> ATOM 8687 2HB ASP G 464 -17.823 13.267 -94.845 1.00 0.00 H \r\n8849,8944c8849,8944\r\n< HETATM 8805 C1 Glc G 473 -24.223 10.059 -96.335 1.00 0.00 C \r\n< HETATM 8806 C2 Glc G 473 -25.664 10.119 -96.905 1.00 0.00 C \r\n< HETATM 8807 C3 Glc G 473 -25.923 8.861 -97.737 1.00 0.00 C \r\n< HETATM 8808 C4 Glc G 473 -24.894 8.838 -98.870 1.00 0.00 C \r\n< HETATM 8809 O4 Glc G 473 -25.097 7.684 -99.671 1.00 0.00 O \r\n< HETATM 8810 C5 Glc G 473 -23.499 8.807 -98.241 1.00 0.00 C \r\n< HETATM 8811 O5 Glc G 473 -23.289 9.978 -97.413 1.00 0.00 O \r\n< HETATM 8812 O3 Glc G 473 -27.248 8.894 -98.274 1.00 0.00 O \r\n< HETATM 8813 C6 Glc G 473 -22.437 8.783 -99.313 1.00 0.00 C \r\n< HETATM 8814 O6 Glc G 473 -22.552 7.619-100.118 1.00 0.00 O \r\n< HETATM 8815 N2 Glc G 473 -26.605 10.162 -95.803 1.00 0.00 N \r\n< HETATM 8816 CN2 Glc G 473 -27.005 11.345 -95.401 1.00 0.00 C \r\n< HETATM 8817 CAN2 Glc G 473 -27.737 11.513 -94.107 1.00 0.00 C \r\n< HETATM 8818 OCN2 Glc G 473 -26.746 12.326 -96.104 1.00 0.00 O \r\n< HETATM 8819 H1 Glc G 473 -24.115 9.172 -95.694 1.00 0.00 H \r\n< HETATM 8820 H2 Glc G 473 -25.762 11.013 -97.538 1.00 0.00 H \r\n< HETATM 8821 H3 Glc G 473 -25.811 7.976 -97.093 1.00 0.00 H \r\n< HETATM 8822 H4 Glc G 473 -25.018 9.742 -99.484 1.00 0.00 H \r\n< HETATM 8823 H5 Glc G 473 -23.407 7.903 -97.620 1.00 0.00 H \r\n< HETATM 8824 HO3 Glc G 473 -27.489 8.003 -98.604 1.00 0.00 H \r\n< HETATM 8825 1H6 Glc G 473 -21.446 8.791 -98.836 1.00 0.00 H \r\n< HETATM 8826 2H6 Glc G 473 -22.552 9.672 -99.951 1.00 0.00 H \r\n< HETATM 8827 HO6 Glc G 473 -21.854 7.627-100.807 1.00 0.00 H \r\n< HETATM 8828 HN2 Glc G 473 -26.927 9.331 -95.372 1.00 0.00 H \r\n< HETATM 8829 1HC2 Glc G 473 -27.372 10.775 -93.380 1.00 0.00 H \r\n< HETATM 8830 2HC2 Glc G 473 -28.807 11.314 -94.262 1.00 0.00 H \r\n< HETATM 8831 3HC2 Glc G 473 -27.626 12.548 -93.754 1.00 0.00 H \r\n< HETATM 8832 C1 Glc G 474 -25.810 8.069-100.933 1.00 0.00 C \r\n< HETATM 8833 C2 Glc G 474 -25.857 6.853-101.893 1.00 0.00 C \r\n< HETATM 8834 C3 Glc G 474 -26.586 7.259-103.175 1.00 0.00 C \r\n< HETATM 8835 C4 Glc G 474 -28.000 7.692-102.783 1.00 0.00 C \r\n< HETATM 8836 O4 Glc G 474 -28.717 8.079-103.947 1.00 0.00 O \r\n< HETATM 8837 C5 Glc G 474 -27.882 8.874-101.819 1.00 0.00 C \r\n< HETATM 8838 O5 Glc G 474 -27.142 8.489-100.633 1.00 0.00 O \r\n< HETATM 8839 O3 Glc G 474 -26.641 6.151-104.078 1.00 0.00 O \r\n< HETATM 8840 C6 Glc G 474 -29.251 9.348-101.394 1.00 0.00 C \r\n< HETATM 8841 O6 Glc G 474 -29.154 10.446-100.498 1.00 0.00 O \r\n< HETATM 8842 N2 Glc G 474 -24.500 6.460-102.221 1.00 0.00 N \r\n< HETATM 8843 CN2 Glc G 474 -24.134 5.241-101.902 1.00 0.00 C \r\n< HETATM 8844 CAN2 Glc G 474 -22.754 4.747-102.201 1.00 0.00 C \r\n< HETATM 8845 OCN2 Glc G 474 -24.948 4.512-101.327 1.00 0.00 O \r\n< HETATM 8846 H1 Glc G 474 -25.268 8.899-101.411 1.00 0.00 H \r\n< HETATM 8847 H2 Glc G 474 -26.394 6.029-101.401 1.00 0.00 H \r\n< HETATM 8848 H3 Glc G 474 -26.042 8.090-103.649 1.00 0.00 H \r\n< HETATM 8849 H4 Glc G 474 -28.511 6.848-102.296 1.00 0.00 H \r\n< HETATM 8850 H5 Glc G 474 -27.354 9.696-102.323 1.00 0.00 H \r\n< HETATM 8851 HO3 Glc G 474 -27.122 5.408-103.655 1.00 0.00 H \r\n< HETATM 8852 1H6 Glc G 474 -29.776 8.523-100.892 1.00 0.00 H \r\n< HETATM 8853 2H6 Glc G 474 -29.813 9.664-102.285 1.00 0.00 H \r\n< HETATM 8854 HO6 Glc G 474 -28.654 10.173 -99.700 1.00 0.00 H \r\n< HETATM 8855 HN2 Glc G 474 -23.878 7.089-102.664 1.00 0.00 H \r\n< HETATM 8856 1HC2 Glc G 474 -22.041 5.578-102.121 1.00 0.00 H \r\n< HETATM 8857 2HC2 Glc G 474 -22.712 4.381-103.237 1.00 0.00 H \r\n< HETATM 8858 3HC2 Glc G 474 -22.510 3.911-101.530 1.00 0.00 H \r\n< HETATM 8859 C1 Man G 475 -29.884 7.158-104.144 1.00 0.00 C \r\n< HETATM 8860 C2 Man G 475 -30.935 7.843-105.055 1.00 0.00 C \r\n< HETATM 8861 C3 Man G 475 -32.120 6.894-105.249 1.00 0.00 C \r\n< HETATM 8862 O3 Man G 475 -33.104 7.506-106.087 1.00 0.00 O \r\n< HETATM 8863 C4 Man G 475 -31.586 5.620-105.905 1.00 0.00 C \r\n< HETATM 8864 C5 Man G 475 -30.539 5.010-104.971 1.00 0.00 C \r\n< HETATM 8865 O5 Man G 475 -29.449 5.941-104.753 1.00 0.00 O \r\n< HETATM 8866 O2 Man G 475 -30.349 8.141-106.314 1.00 0.00 O \r\n< HETATM 8867 O4 Man G 475 -32.655 4.706-106.105 1.00 0.00 O \r\n< HETATM 8868 C6 Man G 475 -29.972 3.743-105.566 1.00 0.00 C \r\n< HETATM 8869 O6 Man G 475 -28.580 3.875-105.814 1.00 0.00 O \r\n< HETATM 8870 H1 Man G 475 -30.333 6.933-103.165 1.00 0.00 H \r\n< HETATM 8871 H2 Man G 475 -31.274 8.773-104.574 1.00 0.00 H \r\n< HETATM 8872 H3 Man G 475 -32.563 6.670-104.268 1.00 0.00 H \r\n< HETATM 8873 H4 Man G 475 -31.133 5.878-106.873 1.00 0.00 H \r\n< HETATM 8874 H5 Man G 475 -31.012 4.776-104.006 1.00 0.00 H \r\n< HETATM 8875 HO2 Man G 475 -29.587 8.743-106.185 1.00 0.00 H \r\n< HETATM 8876 HO4 Man G 475 -32.313 3.890-106.526 1.00 0.00 H \r\n< HETATM 8877 1H6 Man G 475 -30.486 3.533-106.516 1.00 0.00 H \r\n< HETATM 8878 2H6 Man G 475 -30.132 2.914-104.862 1.00 0.00 H \r\n< HETATM 8879 C1 Man G 476 -34.470 7.039-105.679 1.00 0.00 C \r\n< HETATM 8880 C2 Man G 476 -35.164 6.356-106.885 1.00 0.00 C \r\n< HETATM 8881 C3 Man G 476 -35.285 7.366-108.028 1.00 0.00 C \r\n< HETATM 8882 C4 Man G 476 -36.121 8.541-107.517 1.00 0.00 C \r\n< HETATM 8883 O4 Man G 476 -36.260 9.507-108.548 1.00 0.00 O \r\n< HETATM 8884 C5 Man G 476 -35.396 9.151-106.316 1.00 0.00 C \r\n< HETATM 8885 O5 Man G 476 -35.241 8.166-105.263 1.00 0.00 O \r\n< HETATM 8886 O2 Man G 476 -36.457 5.913-106.499 1.00 0.00 O \r\n< HETATM 8887 O3 Man G 476 -35.924 6.757-109.153 1.00 0.00 O \r\n< HETATM 8888 C6 Man G 476 -36.176 10.320-105.765 1.00 0.00 C \r\n< HETATM 8889 O6 Man G 476 -35.512 10.895-104.649 1.00 0.00 O \r\n< HETATM 8890 H1 Man G 476 -34.370 6.320-104.853 1.00 0.00 H \r\n< HETATM 8891 H2 Man G 476 -34.559 5.496-107.207 1.00 0.00 H \r\n< HETATM 8892 H3 Man G 476 -34.278 7.703-108.316 1.00 0.00 H \r\n< HETATM 8893 H4 Man G 476 -37.114 8.171-107.219 1.00 0.00 H \r\n< HETATM 8894 HO4 Man G 476 -35.789 9.200-109.350 1.00 0.00 H \r\n< HETATM 8895 H5 Man G 476 -34.402 9.497-106.636 1.00 0.00 H \r\n< HETATM 8896 HO2 Man G 476 -36.377 5.272-105.763 1.00 0.00 H \r\n< HETATM 8897 HO3 Man G 476 -35.393 5.991-109.455 1.00 0.00 H \r\n< HETATM 8898 1H6 Man G 476 -37.170 9.971-105.448 1.00 0.00 H \r\n< HETATM 8899 2H6 Man G 476 -36.280 11.083-106.551 1.00 0.00 H \r\n< HETATM 8900 HO6 Man G 476 -34.625 11.210-104.923 1.00 0.00 H \r\n---\r\n> HETATM 8805 C1 Glc G 473 -20.864 7.459 -93.131 1.00 0.00 C \r\n> HETATM 8806 C2 Glc G 473 -20.851 6.607 -94.425 1.00 0.00 C \r\n> HETATM 8807 C3 Glc G 473 -19.477 5.951 -94.576 1.00 0.00 C \r\n> HETATM 8808 C4 Glc G 473 -18.439 7.072 -94.657 1.00 0.00 C \r\n> HETATM 8809 O4 Glc G 473 -17.143 6.508 -94.798 1.00 0.00 O \r\n> HETATM 8810 C5 Glc G 473 -18.522 7.888 -93.365 1.00 0.00 C \r\n> HETATM 8811 O5 Glc G 473 -19.846 8.458 -93.210 1.00 0.00 O \r\n> HETATM 8812 O3 Glc G 473 -19.441 5.158 -95.766 1.00 0.00 O \r\n> HETATM 8813 C6 Glc G 473 -17.517 9.014 -93.386 1.00 0.00 C \r\n> HETATM 8814 O6 Glc G 473 -16.486 8.759 -94.329 1.00 0.00 O \r\n> HETATM 8815 N2 Glc G 473 -21.862 5.573 -94.319 1.00 0.00 N \r\n> HETATM 8816 CN2 Glc G 473 -22.739 5.488 -95.291 1.00 0.00 C \r\n> HETATM 8817 CAN2 Glc G 473 -23.866 4.505 -95.230 1.00 0.00 C \r\n> HETATM 8818 OCN2 Glc G 473 -22.628 6.252 -96.254 1.00 0.00 O \r\n> HETATM 8819 H1 Glc G 473 -20.673 6.814 -92.261 1.00 0.00 H \r\n> HETATM 8820 H2 Glc G 473 -21.051 7.261 -95.287 1.00 0.00 H \r\n> HETATM 8821 H3 Glc G 473 -19.289 5.310 -93.703 1.00 0.00 H \r\n> HETATM 8822 H4 Glc G 473 -18.664 7.706 -95.527 1.00 0.00 H \r\n> HETATM 8823 H5 Glc G 473 -18.309 7.228 -92.511 1.00 0.00 H \r\n> HETATM 8824 HO3 Glc G 473 -20.132 4.465 -95.717 1.00 0.00 H \r\n> HETATM 8825 1H6 Glc G 473 -17.069 9.113 -92.385 1.00 0.00 H \r\n> HETATM 8826 2H6 Glc G 473 -18.030 9.947 -93.661 1.00 0.00 H \r\n> HETATM 8827 HO6 Glc G 473 -16.024 7.928 -94.092 1.00 0.00 H \r\n> HETATM 8828 HN2 Glc G 473 -21.889 4.962 -93.541 1.00 0.00 H \r\n> HETATM 8829 1HC2 Glc G 473 -24.182 4.373 -94.186 1.00 0.00 H \r\n> HETATM 8830 2HC2 Glc G 473 -23.519 3.526 -95.590 1.00 0.00 H \r\n> HETATM 8831 3HC2 Glc G 473 -24.683 4.843 -95.882 1.00 0.00 H \r\n> HETATM 8832 C1 Glc G 474 -17.213 5.028 -94.570 1.00 0.00 C \r\n> HETATM 8833 C2 Glc G 474 -16.492 4.291 -95.727 1.00 0.00 C \r\n> HETATM 8834 C3 Glc G 474 -16.571 2.783 -95.484 1.00 0.00 C \r\n> HETATM 8835 C4 Glc G 474 -15.881 2.496 -94.148 1.00 0.00 C \r\n> HETATM 8836 O4 Glc G 474 -15.930 1.102 -93.879 1.00 0.00 O \r\n> HETATM 8837 C5 Glc G 474 -16.623 3.270 -93.057 1.00 0.00 C \r\n> HETATM 8838 O5 Glc G 474 -16.586 4.694 -93.331 1.00 0.00 O \r\n> HETATM 8839 O3 Glc G 474 -15.910 2.081 -96.541 1.00 0.00 O \r\n> HETATM 8840 C6 Glc G 474 -15.987 3.027 -91.710 1.00 0.00 C \r\n> HETATM 8841 O6 Glc G 474 -16.673 3.734 -90.687 1.00 0.00 O \r\n> HETATM 8842 N2 Glc G 474 -17.159 4.606 -96.975 1.00 0.00 N \r\n> HETATM 8843 CN2 Glc G 474 -16.412 5.035 -97.965 1.00 0.00 C \r\n> HETATM 8844 CAN2 Glc G 474 -14.926 4.862 -97.941 1.00 0.00 C \r\n> HETATM 8845 OCN2 Glc G 474 -16.963 5.569 -98.931 1.00 0.00 O \r\n> HETATM 8846 H1 Glc G 474 -18.269 4.720 -94.536 1.00 0.00 H \r\n> HETATM 8847 H2 Glc G 474 -15.440 4.612 -95.756 1.00 0.00 H \r\n> HETATM 8848 H3 Glc G 474 -17.628 2.480 -95.448 1.00 0.00 H \r\n> HETATM 8849 H4 Glc G 474 -14.833 2.825 -94.208 1.00 0.00 H \r\n> HETATM 8850 H5 Glc G 474 -17.670 2.935 -93.029 1.00 0.00 H \r\n> HETATM 8851 HO3 Glc G 474 -16.345 2.290 -97.394 1.00 0.00 H \r\n> HETATM 8852 1H6 Glc G 474 -14.942 3.368 -91.740 1.00 0.00 H \r\n> HETATM 8853 2H6 Glc G 474 -16.023 1.950 -91.486 1.00 0.00 H \r\n> HETATM 8854 HO6 Glc G 474 -16.243 3.561 -89.824 1.00 0.00 H \r\n> HETATM 8855 HN2 Glc G 474 -18.140 4.506 -97.071 1.00 0.00 H \r\n> HETATM 8856 1HC2 Glc G 474 -14.674 3.927 -97.421 1.00 0.00 H \r\n> HETATM 8857 2HC2 Glc G 474 -14.470 5.683 -97.372 1.00 0.00 H \r\n> HETATM 8858 3HC2 Glc G 474 -14.536 4.895 -98.968 1.00 0.00 H \r\n> HETATM 8859 C1 Man G 475 -15.091 0.369 -94.883 1.00 0.00 C \r\n> HETATM 8860 C2 Man G 475 -16.012 -0.377 -95.882 1.00 0.00 C \r\n> HETATM 8861 C3 Man G 475 -15.145 -1.121 -96.900 1.00 0.00 C \r\n> HETATM 8862 O3 Man G 475 -15.975 -1.818 -97.833 1.00 0.00 O \r\n> HETATM 8863 C4 Man G 475 -14.293 -0.078 -97.627 1.00 0.00 C \r\n> HETATM 8864 C5 Man G 475 -13.430 0.637 -96.585 1.00 0.00 C \r\n> HETATM 8865 O5 Man G 475 -14.265 1.291 -95.597 1.00 0.00 O \r\n> HETATM 8866 O2 Man G 475 -16.841 0.560 -96.553 1.00 0.00 O \r\n> HETATM 8867 O4 Man G 475 -13.469 -0.725 -98.585 1.00 0.00 O \r\n> HETATM 8868 C6 Man G 475 -12.563 1.682 -97.244 1.00 0.00 C \r\n> HETATM 8869 O6 Man G 475 -11.929 2.503 -96.274 1.00 0.00 O \r\n> HETATM 8870 H1 Man G 475 -14.452 -0.355 -94.356 1.00 0.00 H \r\n> HETATM 8871 H2 Man G 475 -16.636 -1.093 -95.327 1.00 0.00 H \r\n> HETATM 8872 H3 Man G 475 -14.507 -1.841 -96.368 1.00 0.00 H \r\n> HETATM 8873 H4 Man G 475 -14.957 0.638 -98.132 1.00 0.00 H \r\n> HETATM 8874 H5 Man G 475 -12.788 -0.102 -96.083 1.00 0.00 H \r\n> HETATM 8875 HO2 Man G 475 -17.393 1.037 -95.898 1.00 0.00 H \r\n> HETATM 8876 HO4 Man G 475 -13.895 -0.680 -99.466 1.00 0.00 H \r\n> HETATM 8877 1H6 Man G 475 -13.191 2.314 -97.890 1.00 0.00 H \r\n> HETATM 8878 2H6 Man G 475 -11.792 1.180 -97.847 1.00 0.00 H \r\n> HETATM 8879 C1 Man G 476 -15.120 -2.667 -98.726 1.00 0.00 C \r\n> HETATM 8880 C2 Man G 476 -14.486 -3.813 -97.898 1.00 0.00 C \r\n> HETATM 8881 C3 Man G 476 -13.627 -3.208 -96.785 1.00 0.00 C \r\n> HETATM 8882 C4 Man G 476 -12.543 -2.360 -97.452 1.00 0.00 C \r\n> HETATM 8883 O4 Man G 476 -11.718 -1.776 -96.454 1.00 0.00 O \r\n> HETATM 8884 C5 Man G 476 -13.233 -1.268 -98.271 1.00 0.00 C \r\n> HETATM 8885 O5 Man G 476 -14.085 -1.857 -99.286 1.00 0.00 O \r\n> HETATM 8886 O2 Man G 476 -13.677 -4.618 -98.743 1.00 0.00 O \r\n> HETATM 8887 O3 Man G 476 -13.031 -4.249 -96.007 1.00 0.00 O \r\n> HETATM 8888 C6 Man G 476 -12.210 -0.394 -98.956 1.00 0.00 C \r\n> HETATM 8889 O6 Man G 476 -12.823 0.750 -99.533 1.00 0.00 O \r\n> HETATM 8890 H1 Man G 476 -15.747 -3.090 -99.525 1.00 0.00 H \r\n> HETATM 8891 H2 Man G 476 -15.289 -4.426 -97.461 1.00 0.00 H \r\n> HETATM 8892 H3 Man G 476 -14.264 -2.587 -96.139 1.00 0.00 H \r\n> HETATM 8893 H4 Man G 476 -11.935 -3.004 -98.105 1.00 0.00 H \r\n> HETATM 8894 HO4 Man G 476 -11.627 -0.816 -96.626 1.00 0.00 H \r\n> HETATM 8895 H5 Man G 476 -13.846 -0.649 -97.599 1.00 0.00 H \r\n> HETATM 8896 HO2 Man G 476 -14.228 -4.998 -99.458 1.00 0.00 H \r\n> HETATM 8897 HO3 Man G 476 -13.734 -4.804 -95.609 1.00 0.00 H \r\n> HETATM 8898 1H6 Man G 476 -11.717 -0.974 -99.750 1.00 0.00 H \r\n> HETATM 8899 2H6 Man G 476 -11.467 -0.065 -98.215 1.00 0.00 H \r\n> HETATM 8900 HO6 Man G 476 -13.487 0.466-100.196 1.00 0.00 H \r\n8946,8987c8946,8987\r\n< HETATM 8902 C1 Man G 477 -28.320 4.016-107.284 1.00 0.00 C \r\n< HETATM 8903 C2 Man G 477 -28.333 2.616-107.949 1.00 0.00 C \r\n< HETATM 8904 C3 Man G 477 -27.242 1.752-107.312 1.00 0.00 C \r\n< HETATM 8905 O3 Man G 477 -27.236 0.453-107.910 1.00 0.00 O \r\n< HETATM 8906 C4 Man G 477 -25.903 2.451-107.553 1.00 0.00 C \r\n< HETATM 8907 C5 Man G 477 -25.966 3.832-106.897 1.00 0.00 C \r\n< HETATM 8908 O5 Man G 477 -27.039 4.619-107.473 1.00 0.00 O \r\n< HETATM 8909 O2 Man G 477 -28.087 2.749-109.341 1.00 0.00 O \r\n< HETATM 8910 O4 Man G 477 -24.857 1.683-106.977 1.00 0.00 O \r\n< HETATM 8911 C6 Man G 477 -24.667 4.575-107.102 1.00 0.00 C \r\n< HETATM 8912 O6 Man G 477 -24.905 5.916-107.504 1.00 0.00 O \r\n< HETATM 8913 H1 Man G 477 -29.106 4.645-107.729 1.00 0.00 H \r\n< HETATM 8914 H2 Man G 477 -29.318 2.153-107.789 1.00 0.00 H \r\n< HETATM 8915 H3 Man G 477 -27.443 1.658-106.235 1.00 0.00 H \r\n< HETATM 8916 H4 Man G 477 -25.739 2.548-108.636 1.00 0.00 H \r\n< HETATM 8917 H5 Man G 477 -26.146 3.709-105.819 1.00 0.00 H \r\n< HETATM 8918 HO2 Man G 477 -28.783 3.308-109.744 1.00 0.00 H \r\n< HETATM 8919 HO4 Man G 477 -23.999 2.131-107.131 1.00 0.00 H \r\n< HETATM 8920 1H6 Man G 477 -24.083 4.066-107.883 1.00 0.00 H \r\n< HETATM 8921 2H6 Man G 477 -24.105 4.580-106.156 1.00 0.00 H \r\n< HETATM 8922 C1 Man G 478 -26.138 0.377-108.930 1.00 0.00 C \r\n< HETATM 8923 C2 Man G 478 -26.378 -0.841-109.858 1.00 0.00 C \r\n< HETATM 8924 C3 Man G 478 -26.386 -2.117-109.013 1.00 0.00 C \r\n< HETATM 8925 C4 Man G 478 -25.023 -2.221-108.325 1.00 0.00 C \r\n< HETATM 8926 O4 Man G 478 -24.984 -3.395-107.526 1.00 0.00 O \r\n< HETATM 8927 C5 Man G 478 -24.839 -0.980-107.449 1.00 0.00 C \r\n< HETATM 8928 O5 Man G 478 -24.888 0.223-108.256 1.00 0.00 O \r\n< HETATM 8929 O2 Man G 478 -25.339 -0.913-110.823 1.00 0.00 O \r\n< HETATM 8930 O3 Man G 478 -26.605 -3.256-109.849 1.00 0.00 O \r\n< HETATM 8931 C6 Man G 478 -23.506 -1.026-106.741 1.00 0.00 C \r\n< HETATM 8932 O6 Man G 478 -23.411 -2.173-105.909 1.00 0.00 O \r\n< HETATM 8933 H1 Man G 478 -26.138 1.302-109.525 1.00 0.00 H \r\n< HETATM 8934 H2 Man G 478 -27.347 -0.721-110.364 1.00 0.00 H \r\n< HETATM 8935 H3 Man G 478 -27.192 -2.048-108.268 1.00 0.00 H \r\n< HETATM 8936 H4 Man G 478 -24.237 -2.269-109.093 1.00 0.00 H \r\n< HETATM 8937 HO4 Man G 478 -24.826 -3.149-106.591 1.00 0.00 H \r\n< HETATM 8938 H5 Man G 478 -25.645 -0.947-106.701 1.00 0.00 H \r\n< HETATM 8939 HO2 Man G 478 -25.332 -0.092-111.358 1.00 0.00 H \r\n< HETATM 8940 HO3 Man G 478 -27.468 -3.166-110.304 1.00 0.00 H \r\n< HETATM 8941 1H6 Man G 478 -23.400 -0.124-106.119 1.00 0.00 H \r\n< HETATM 8942 2H6 Man G 478 -22.703 -1.061-107.491 1.00 0.00 H \r\n< HETATM 8943 HO6 Man G 478 -24.123 -2.149-105.236 1.00 0.00 H \r\n---\r\n> HETATM 8902 C1 Man G 477 -12.549 2.296 -94.925 1.00 0.00 C \r\n> HETATM 8903 C2 Man G 477 -12.164 3.473 -93.992 1.00 0.00 C \r\n> HETATM 8904 C3 Man G 477 -10.641 3.523 -93.857 1.00 0.00 C \r\n> HETATM 8905 O3 Man G 477 -10.261 4.603 -93.000 1.00 0.00 O \r\n> HETATM 8906 C4 Man G 477 -10.188 2.190 -93.259 1.00 0.00 C \r\n> HETATM 8907 C5 Man G 477 -10.620 1.073 -94.211 1.00 0.00 C \r\n> HETATM 8908 O5 Man G 477 -12.061 1.073 -94.372 1.00 0.00 O \r\n> HETATM 8909 O2 Man G 477 -12.752 3.277 -92.715 1.00 0.00 O \r\n> HETATM 8910 O4 Man G 477 -8.775 2.191 -93.115 1.00 0.00 O \r\n> HETATM 8911 C6 Man G 477 -10.199 -0.273 -93.673 1.00 0.00 C \r\n> HETATM 8912 O6 Man G 477 -11.095 -1.292 -94.094 1.00 0.00 O \r\n> HETATM 8913 H1 Man G 477 -13.643 2.254 -95.036 1.00 0.00 H \r\n> HETATM 8914 H2 Man G 477 -12.533 4.412 -94.430 1.00 0.00 H \r\n> HETATM 8915 H3 Man G 477 -10.198 3.673 -94.853 1.00 0.00 H \r\n> HETATM 8916 H4 Man G 477 -10.661 2.060 -92.275 1.00 0.00 H \r\n> HETATM 8917 H5 Man G 477 -10.147 1.235 -95.191 1.00 0.00 H \r\n> HETATM 8918 HO2 Man G 477 -12.430 2.434 -92.332 1.00 0.00 H \r\n> HETATM 8919 HO4 Man G 477 -8.485 1.337 -92.732 1.00 0.00 H \r\n> HETATM 8920 1H6 Man G 477 -10.194 -0.234 -92.574 1.00 0.00 H \r\n> HETATM 8921 2H6 Man G 477 -9.191 -0.508 -94.045 1.00 0.00 H \r\n> HETATM 8922 C1 Man G 478 -8.844 4.999 -93.291 1.00 0.00 C \r\n> HETATM 8923 C2 Man G 478 -8.106 5.296 -91.960 1.00 0.00 C \r\n> HETATM 8924 C3 Man G 478 -8.823 6.439 -91.238 1.00 0.00 C \r\n> HETATM 8925 C4 Man G 478 -8.787 7.660 -92.159 1.00 0.00 C \r\n> HETATM 8926 O4 Man G 478 -9.443 8.749 -91.528 1.00 0.00 O \r\n> HETATM 8927 C5 Man G 478 -9.505 7.292 -93.459 1.00 0.00 C \r\n> HETATM 8928 O5 Man G 478 -8.847 6.173 -94.104 1.00 0.00 O \r\n> HETATM 8929 O2 Man G 478 -6.765 5.670 -92.235 1.00 0.00 O \r\n> HETATM 8930 O3 Man G 478 -8.159 6.731 -90.005 1.00 0.00 O \r\n> HETATM 8931 C6 Man G 478 -9.503 8.462 -94.414 1.00 0.00 C \r\n> HETATM 8932 O6 Man G 478 -10.169 8.133 -95.624 1.00 0.00 O \r\n> HETATM 8933 H1 Man G 478 -8.342 4.173 -93.816 1.00 0.00 H \r\n> HETATM 8934 H2 Man G 478 -8.118 4.391 -91.334 1.00 0.00 H \r\n> HETATM 8935 H3 Man G 478 -9.861 6.138 -91.032 1.00 0.00 H \r\n> HETATM 8936 H4 Man G 478 -7.739 7.925 -92.362 1.00 0.00 H \r\n> HETATM 8937 HO4 Man G 478 -9.769 8.469 -90.647 1.00 0.00 H \r\n> HETATM 8938 H5 Man G 478 -10.545 7.016 -93.228 1.00 0.00 H \r\n> HETATM 8939 HO2 Man G 478 -6.758 6.470 -92.801 1.00 0.00 H \r\n> HETATM 8940 HO3 Man G 478 -8.624 7.463 -89.549 1.00 0.00 H \r\n> HETATM 8941 1H6 Man G 478 -8.462 8.736 -94.642 1.00 0.00 H \r\n> HETATM 8942 2H6 Man G 478 -10.019 9.311 -93.941 1.00 0.00 H \r\n> HETATM 8943 HO6 Man G 478 -9.715 7.377 -96.052 1.00 0.00 H \r\n8989,9010c8989,9010\r\n< HETATM 8945 C1 Man G 479 -23.818 6.816-106.998 1.00 0.00 C \r\n< HETATM 8946 C2 Man G 479 -24.239 8.295-107.191 1.00 0.00 C \r\n< HETATM 8947 C3 Man G 479 -24.473 8.556-108.681 1.00 0.00 C \r\n< HETATM 8948 C4 Man G 479 -23.159 8.269-109.410 1.00 0.00 C \r\n< HETATM 8949 O4 Man G 479 -23.329 8.499-110.801 1.00 0.00 O \r\n< HETATM 8950 C5 Man G 479 -22.788 6.807-109.157 1.00 0.00 C \r\n< HETATM 8951 O5 Man G 479 -22.622 6.563-107.738 1.00 0.00 O \r\n< HETATM 8952 O2 Man G 479 -23.210 9.148-106.712 1.00 0.00 O \r\n< HETATM 8953 O3 Man G 479 -24.864 9.917-108.884 1.00 0.00 O \r\n< HETATM 8954 C6 Man G 479 -21.493 6.462-109.855 1.00 0.00 C \r\n< HETATM 8955 O6 Man G 479 -21.138 5.106-109.627 1.00 0.00 O \r\n< HETATM 8956 H1 Man G 479 -23.654 6.614-105.929 1.00 0.00 H \r\n< HETATM 8957 H2 Man G 479 -25.166 8.480-106.628 1.00 0.00 H \r\n< HETATM 8958 H3 Man G 479 -25.270 7.889-109.040 1.00 0.00 H \r\n< HETATM 8959 H4 Man G 479 -22.378 8.937-109.017 1.00 0.00 H \r\n< HETATM 8960 HO4 Man G 479 -24.249 8.788-110.975 1.00 0.00 H \r\n< HETATM 8961 H5 Man G 479 -23.590 6.161-109.544 1.00 0.00 H \r\n< HETATM 8962 HO2 Man G 479 -23.058 8.974-105.760 1.00 0.00 H \r\n< HETATM 8963 HO3 Man G 479 -25.692 10.096-108.391 1.00 0.00 H \r\n< HETATM 8964 1H6 Man G 479 -20.694 7.110-109.467 1.00 0.00 H \r\n< HETATM 8965 2H6 Man G 479 -21.615 6.623-110.936 1.00 0.00 H \r\n< HETATM 8966 HO6 Man G 479 -21.027 4.954-108.665 1.00 0.00 H \r\n---\r\n> HETATM 8945 C1 Man G 479 -10.402 -2.252 -95.015 1.00 0.00 C \r\n> HETATM 8946 C2 Man G 479 -9.967 -3.509 -94.219 1.00 0.00 C \r\n> HETATM 8947 C3 Man G 479 -9.011 -3.086 -93.102 1.00 0.00 C \r\n> HETATM 8948 C4 Man G 479 -7.802 -2.418 -93.760 1.00 0.00 C \r\n> HETATM 8949 O4 Man G 479 -6.884 -2.006 -92.758 1.00 0.00 O \r\n> HETATM 8950 C5 Man G 479 -8.302 -1.205 -94.548 1.00 0.00 C \r\n> HETATM 8951 O5 Man G 479 -9.248 -1.616 -95.567 1.00 0.00 O \r\n> HETATM 8952 O2 Man G 479 -9.311 -4.418 -95.091 1.00 0.00 O \r\n> HETATM 8953 O3 Man G 479 -8.596 -4.231 -92.353 1.00 0.00 O \r\n> HETATM 8954 C6 Man G 479 -7.150 -0.501 -95.223 1.00 0.00 C \r\n> HETATM 8955 O6 Man G 479 -6.200 -0.049 -94.268 1.00 0.00 O \r\n> HETATM 8956 H1 Man G 479 -11.096 -2.543 -95.817 1.00 0.00 H \r\n> HETATM 8957 H2 Man G 479 -10.859 -3.987 -93.788 1.00 0.00 H \r\n> HETATM 8958 H3 Man G 479 -9.529 -2.381 -92.436 1.00 0.00 H \r\n> HETATM 8959 H4 Man G 479 -7.317 -3.139 -94.434 1.00 0.00 H \r\n> HETATM 8960 HO4 Man G 479 -7.236 -2.244 -91.875 1.00 0.00 H \r\n> HETATM 8961 H5 Man G 479 -8.797 -0.508 -93.855 1.00 0.00 H \r\n> HETATM 8962 HO2 Man G 479 -9.924 -4.683 -95.809 1.00 0.00 H \r\n> HETATM 8963 HO3 Man G 479 -9.380 -4.666 -91.959 1.00 0.00 H \r\n> HETATM 8964 1H6 Man G 479 -7.536 0.365 -95.780 1.00 0.00 H \r\n> HETATM 8965 2H6 Man G 479 -6.657 -1.201 -95.913 1.00 0.00 H \r\n> HETATM 8966 HO6 Man G 479 -5.463 0.404 -94.729 1.00 0.00 H \r\n9012,9107c9012,9107\r\n< HETATM 8968 C1 Glc G 480 -17.795 15.618 -84.399 1.00 0.00 C \r\n< HETATM 8969 C2 Glc G 480 -16.298 15.957 -84.185 1.00 0.00 C \r\n< HETATM 8970 C3 Glc G 480 -15.660 14.871 -83.317 1.00 0.00 C \r\n< HETATM 8971 C4 Glc G 480 -16.405 14.853 -81.981 1.00 0.00 C \r\n< HETATM 8972 O4 Glc G 480 -15.845 13.856 -81.139 1.00 0.00 O \r\n< HETATM 8973 C5 Glc G 480 -17.876 14.540 -82.264 1.00 0.00 C \r\n< HETATM 8974 O5 Glc G 480 -18.452 15.549 -83.132 1.00 0.00 O \r\n< HETATM 8975 O3 Glc G 480 -14.276 15.163 -83.106 1.00 0.00 O \r\n< HETATM 8976 C6 Glc G 480 -18.667 14.509 -80.978 1.00 0.00 C \r\n< HETATM 8977 O6 Glc G 480 -18.601 15.760 -80.310 1.00 0.00 O \r\n< HETATM 8978 N2 Glc G 480 -15.633 15.987 -85.473 1.00 0.00 N \r\n< HETATM 8979 CN2 Glc G 480 -15.064 17.114 -85.830 1.00 0.00 C \r\n< HETATM 8980 CAN2 Glc G 480 -14.355 17.239 -87.142 1.00 0.00 C \r\n< HETATM 8981 OCN2 Glc G 480 -15.143 18.081 -85.068 1.00 0.00 O \r\n< HETATM 8982 H1 Glc G 480 -17.886 14.647 -84.907 1.00 0.00 H \r\n< HETATM 8983 H2 Glc G 480 -16.219 16.932 -83.683 1.00 0.00 H \r\n< HETATM 8984 H3 Glc G 480 -15.756 13.901 -83.828 1.00 0.00 H \r\n< HETATM 8985 H4 Glc G 480 -16.308 15.839 -81.503 1.00 0.00 H \r\n< HETATM 8986 H5 Glc G 480 -17.945 13.558 -82.755 1.00 0.00 H \r\n< HETATM 8987 HO3 Glc G 480 -14.189 16.028 -82.655 1.00 0.00 H \r\n< HETATM 8988 1H6 Glc G 480 -18.252 13.730 -80.321 1.00 0.00 H \r\n< HETATM 8989 2H6 Glc G 480 -19.718 14.282 -81.210 1.00 0.00 H \r\n< HETATM 8990 HO6 Glc G 480 -19.121 15.715 -79.480 1.00 0.00 H \r\n< HETATM 8991 HN2 Glc G 480 -15.615 15.189 -86.059 1.00 0.00 H \r\n< HETATM 8992 1HC2 Glc G 480 -14.855 16.609 -87.891 1.00 0.00 H \r\n< HETATM 8993 2HC2 Glc G 480 -13.326 16.868 -87.040 1.00 0.00 H \r\n< HETATM 8994 3HC2 Glc G 480 -14.312 18.297 -87.436 1.00 0.00 H \r\n< HETATM 8995 C1 Glc G 481 -16.012 12.509 -81.778 1.00 0.00 C \r\n< HETATM 8996 C2 Glc G 481 -14.651 11.767 -81.784 1.00 0.00 C \r\n< HETATM 8997 C3 Glc G 481 -14.834 10.396 -82.438 1.00 0.00 C \r\n< HETATM 8998 C4 Glc G 481 -15.865 9.626 -81.611 1.00 0.00 C \r\n< HETATM 8999 O4 Glc G 481 -16.068 8.342 -82.183 1.00 0.00 O \r\n< HETATM 9000 C5 Glc G 481 -17.172 10.422 -81.624 1.00 0.00 C \r\n< HETATM 9001 O5 Glc G 481 -16.970 11.739 -81.051 1.00 0.00 O \r\n< HETATM 9002 O3 Glc G 481 -13.589 9.693 -82.455 1.00 0.00 O \r\n< HETATM 9003 C6 Glc G 481 -18.233 9.709 -80.821 1.00 0.00 C \r\n< HETATM 9004 O6 Glc G 481 -18.495 8.420 -81.355 1.00 0.00 O \r\n< HETATM 9005 N2 Glc G 481 -13.697 12.539 -82.557 1.00 0.00 N \r\n< HETATM 9006 CN2 Glc G 481 -12.618 12.954 -81.937 1.00 0.00 C \r\n< HETATM 9007 CAN2 Glc G 481 -11.578 13.757 -82.653 1.00 0.00 C \r\n< HETATM 9008 OCN2 Glc G 481 -12.485 12.685 -80.740 1.00 0.00 O \r\n< HETATM 9009 H1 Glc G 481 -16.365 12.644 -82.811 1.00 0.00 H \r\n< HETATM 9010 H2 Glc G 481 -14.305 11.645 -80.747 1.00 0.00 H \r\n< HETATM 9011 H3 Glc G 481 -15.190 10.536 -83.470 1.00 0.00 H \r\n< HETATM 9012 H4 Glc G 481 -15.491 9.519 -80.582 1.00 0.00 H \r\n< HETATM 9013 H5 Glc G 481 -17.516 10.529 -82.664 1.00 0.00 H \r\n< HETATM 9014 HO3 Glc G 481 -13.270 9.571 -81.537 1.00 0.00 H \r\n< HETATM 9015 1H6 Glc G 481 -19.160 10.302 -80.847 1.00 0.00 H \r\n< HETATM 9016 2H6 Glc G 481 -17.885 9.602 -79.783 1.00 0.00 H \r\n< HETATM 9017 HO6 Glc G 481 -18.807 8.506 -82.280 1.00 0.00 H \r\n< HETATM 9018 HN2 Glc G 481 -13.860 12.747 -83.511 1.00 0.00 H \r\n< HETATM 9019 1HC2 Glc G 481 -12.060 14.390 -83.410 1.00 0.00 H \r\n< HETATM 9020 2HC2 Glc G 481 -10.893 13.080 -83.184 1.00 0.00 H \r\n< HETATM 9021 3HC2 Glc G 481 -10.994 14.335 -81.924 1.00 0.00 H \r\n< HETATM 9022 C1 Man G 482 -15.792 7.286 -81.154 1.00 0.00 C \r\n< HETATM 9023 C2 Man G 482 -16.179 5.897 -81.722 1.00 0.00 C \r\n< HETATM 9024 C3 Man G 482 -15.892 4.829 -80.664 1.00 0.00 C \r\n< HETATM 9025 O3 Man G 482 -16.242 3.537 -81.166 1.00 0.00 O \r\n< HETATM 9026 C4 Man G 482 -14.396 4.886 -80.347 1.00 0.00 C \r\n< HETATM 9027 C5 Man G 482 -14.077 6.286 -79.818 1.00 0.00 C \r\n< HETATM 9028 O5 Man G 482 -14.405 7.290 -80.811 1.00 0.00 O \r\n< HETATM 9029 O2 Man G 482 -15.414 5.632 -82.889 1.00 0.00 O \r\n< HETATM 9030 O4 Man G 482 -14.083 3.908 -79.366 1.00 0.00 O \r\n< HETATM 9031 C6 Man G 482 -12.609 6.404 -79.486 1.00 0.00 C \r\n< HETATM 9032 O6 Man G 482 -11.810 6.257 -80.651 1.00 0.00 O \r\n< HETATM 9033 H1 Man G 482 -16.388 7.498 -80.254 1.00 0.00 H \r\n< HETATM 9034 H2 Man G 482 -17.249 5.898 -81.973 1.00 0.00 H \r\n< HETATM 9035 H3 Man G 482 -16.488 5.047 -79.765 1.00 0.00 H \r\n< HETATM 9036 H4 Man G 482 -13.827 4.684 -81.266 1.00 0.00 H \r\n< HETATM 9037 H5 Man G 482 -14.670 6.469 -78.910 1.00 0.00 H \r\n< HETATM 9038 HO2 Man G 482 -15.594 6.321 -83.562 1.00 0.00 H \r\n< HETATM 9039 HO4 Man G 482 -13.125 3.944 -79.163 1.00 0.00 H \r\n< HETATM 9040 1H6 Man G 482 -12.340 5.616 -78.767 1.00 0.00 H \r\n< HETATM 9041 2H6 Man G 482 -12.420 7.394 -79.046 1.00 0.00 H \r\n< HETATM 9042 C1 Man G 483 -17.653 3.213 -80.775 1.00 0.00 C \r\n< HETATM 9043 C2 Man G 483 -17.846 1.675 -80.760 1.00 0.00 C \r\n< HETATM 9044 C3 Man G 483 -17.559 1.124 -82.159 1.00 0.00 C \r\n< HETATM 9045 C4 Man G 483 -18.546 1.783 -83.124 1.00 0.00 C \r\n< HETATM 9046 O4 Man G 483 -18.317 1.300 -84.440 1.00 0.00 O \r\n< HETATM 9047 C5 Man G 483 -18.322 3.295 -83.071 1.00 0.00 C \r\n< HETATM 9048 O5 Man G 483 -18.545 3.795 -81.727 1.00 0.00 O \r\n< HETATM 9049 O2 Man G 483 -19.182 1.368 -80.390 1.00 0.00 O \r\n< HETATM 9050 O3 Man G 483 -17.731 -0.296 -82.170 1.00 0.00 O \r\n< HETATM 9051 C6 Man G 483 -19.271 4.005 -84.007 1.00 0.00 C \r\n< HETATM 9052 O6 Man G 483 -19.079 3.576 -85.347 1.00 0.00 O \r\n< HETATM 9053 H1 Man G 483 -17.849 3.620 -79.772 1.00 0.00 H \r\n< HETATM 9054 H2 Man G 483 -17.149 1.233 -80.033 1.00 0.00 H \r\n< HETATM 9055 H3 Man G 483 -16.523 1.369 -82.435 1.00 0.00 H \r\n< HETATM 9056 H4 Man G 483 -19.572 1.536 -82.812 1.00 0.00 H \r\n< HETATM 9057 HO4 Man G 483 -18.086 2.049 -85.028 1.00 0.00 H \r\n< HETATM 9058 H5 Man G 483 -17.287 3.515 -83.371 1.00 0.00 H \r\n< HETATM 9059 HO2 Man G 483 -19.304 0.396 -80.381 1.00 0.00 H \r\n< HETATM 9060 HO3 Man G 483 -17.113 -0.705 -81.529 1.00 0.00 H \r\n< HETATM 9061 1H6 Man G 483 -19.089 5.088 -83.949 1.00 0.00 H \r\n< HETATM 9062 2H6 Man G 483 -20.305 3.781 -83.705 1.00 0.00 H \r\n< HETATM 9063 HO6 Man G 483 -19.705 4.049 -85.934 1.00 0.00 H \r\n---\r\n> HETATM 8968 C1 Glc G 480 -19.050 17.716 -83.715 1.00 0.00 C \r\n> HETATM 8969 C2 Glc G 480 -18.434 19.138 -83.761 1.00 0.00 C \r\n> HETATM 8970 C3 Glc G 480 -16.968 19.060 -83.328 1.00 0.00 C \r\n> HETATM 8971 C4 Glc G 480 -16.939 18.504 -81.903 1.00 0.00 C \r\n> HETATM 8972 O4 Glc G 480 -15.594 18.414 -81.457 1.00 0.00 O \r\n> HETATM 8973 C5 Glc G 480 -17.583 17.117 -81.923 1.00 0.00 C \r\n> HETATM 8974 O5 Glc G 480 -18.954 17.200 -82.387 1.00 0.00 O \r\n> HETATM 8975 O3 Glc G 480 -16.378 20.362 -83.363 1.00 0.00 O \r\n> HETATM 8976 C6 Glc G 480 -17.584 16.514 -80.538 1.00 0.00 C \r\n> HETATM 8977 O6 Glc G 480 -18.176 15.224 -80.545 1.00 0.00 O \r\n> HETATM 8978 N2 Glc G 480 -18.502 19.637 -85.121 1.00 0.00 N \r\n> HETATM 8979 CN2 Glc G 480 -18.919 20.869 -85.289 1.00 0.00 C \r\n> HETATM 8980 CAN2 Glc G 480 -19.178 21.417 -86.657 1.00 0.00 C \r\n> HETATM 8981 OCN2 Glc G 480 -19.116 21.566 -84.290 1.00 0.00 O \r\n> HETATM 8982 H1 Glc G 480 -18.504 17.053 -84.402 1.00 0.00 H \r\n> HETATM 8983 H2 Glc G 480 -18.993 19.793 -83.077 1.00 0.00 H \r\n> HETATM 8984 H3 Glc G 480 -16.427 18.394 -84.016 1.00 0.00 H \r\n> HETATM 8985 H4 Glc G 480 -17.503 19.180 -81.244 1.00 0.00 H \r\n> HETATM 8986 H5 Glc G 480 -17.011 16.466 -82.600 1.00 0.00 H \r\n> HETATM 8987 HO3 Glc G 480 -16.430 20.720 -84.274 1.00 0.00 H \r\n> HETATM 8988 1H6 Glc G 480 -18.157 17.167 -79.864 1.00 0.00 H \r\n> HETATM 8989 2H6 Glc G 480 -16.546 16.429 -80.184 1.00 0.00 H \r\n> HETATM 8990 HO6 Glc G 480 -19.103 15.291 -80.857 1.00 0.00 H \r\n> HETATM 8991 HN2 Glc G 480 -18.247 19.067 -85.889 1.00 0.00 H \r\n> HETATM 8992 1HC2 Glc G 480 -19.545 20.613 -87.311 1.00 0.00 H \r\n> HETATM 8993 2HC2 Glc G 480 -18.236 21.783 -87.090 1.00 0.00 H \r\n> HETATM 8994 3HC2 Glc G 480 -19.877 22.262 -86.588 1.00 0.00 H \r\n> HETATM 8995 C1 Glc G 481 -15.180 19.720 -80.845 1.00 0.00 C \r\n> HETATM 8996 C2 Glc G 481 -14.451 19.454 -79.504 1.00 0.00 C \r\n> HETATM 8997 C3 Glc G 481 -14.034 20.793 -78.890 1.00 0.00 C \r\n> HETATM 8998 C4 Glc G 481 -13.100 21.484 -79.885 1.00 0.00 C \r\n> HETATM 8999 O4 Glc G 481 -12.686 22.735 -79.357 1.00 0.00 O \r\n> HETATM 9000 C5 Glc G 481 -13.870 21.692 -81.191 1.00 0.00 C \r\n> HETATM 9001 O5 Glc G 481 -14.305 20.418 -81.732 1.00 0.00 O \r\n> HETATM 9002 O3 Glc G 481 -13.358 20.573 -77.650 1.00 0.00 O \r\n> HETATM 9003 C6 Glc G 481 -12.997 22.373 -82.217 1.00 0.00 C \r\n> HETATM 9004 O6 Glc G 481 -13.697 22.557 -83.439 1.00 0.00 O \r\n> HETATM 9005 N2 Glc G 481 -15.360 18.779 -78.599 1.00 0.00 N \r\n> HETATM 9006 CN2 Glc G 481 -14.992 17.605 -78.142 1.00 0.00 C \r\n> HETATM 9007 CAN2 Glc G 481 -15.865 16.835 -77.203 1.00 0.00 C \r\n> HETATM 9008 OCN2 Glc G 481 -13.916 17.136 -78.521 1.00 0.00 O \r\n> HETATM 9009 H1 Glc G 481 -16.077 20.331 -80.665 1.00 0.00 H \r\n> HETATM 9010 H2 Glc G 481 -13.561 18.837 -79.696 1.00 0.00 H \r\n> HETATM 9011 H3 Glc G 481 -14.933 21.401 -78.715 1.00 0.00 H \r\n> HETATM 9012 H4 Glc G 481 -12.221 20.845 -80.055 1.00 0.00 H \r\n> HETATM 9013 H5 Glc G 481 -14.751 22.319 -80.992 1.00 0.00 H \r\n> HETATM 9014 HO3 Glc G 481 -13.956 20.103 -77.030 1.00 0.00 H \r\n> HETATM 9015 1H6 Glc G 481 -12.110 21.749 -82.404 1.00 0.00 H \r\n> HETATM 9016 2H6 Glc G 481 -12.689 23.355 -81.830 1.00 0.00 H \r\n> HETATM 9017 HO6 Glc G 481 -13.971 21.686 -83.794 1.00 0.00 H \r\n> HETATM 9018 HN2 Glc G 481 -16.224 19.188 -78.342 1.00 0.00 H \r\n> HETATM 9019 1HC2 Glc G 481 -16.921 17.032 -77.436 1.00 0.00 H \r\n> HETATM 9020 2HC2 Glc G 481 -15.690 17.179 -76.174 1.00 0.00 H \r\n> HETATM 9021 3HC2 Glc G 481 -15.610 15.767 -77.257 1.00 0.00 H \r\n> HETATM 9022 C1 Man G 482 -11.343 22.584 -78.706 1.00 0.00 C \r\n> HETATM 9023 C2 Man G 482 -10.237 23.047 -79.688 1.00 0.00 C \r\n> HETATM 9024 C3 Man G 482 -8.873 22.888 -79.014 1.00 0.00 C \r\n> HETATM 9025 O3 Man G 482 -7.836 23.310 -79.903 1.00 0.00 O \r\n> HETATM 9026 C4 Man G 482 -8.878 23.760 -77.756 1.00 0.00 C \r\n> HETATM 9027 C5 Man G 482 -10.004 23.269 -76.845 1.00 0.00 C \r\n> HETATM 9028 O5 Man G 482 -11.284 23.375 -77.518 1.00 0.00 O \r\n> HETATM 9029 O2 Man G 482 -10.446 24.409 -80.030 1.00 0.00 O \r\n> HETATM 9030 O4 Man G 482 -7.627 23.644 -77.095 1.00 0.00 O \r\n> HETATM 9031 C6 Man G 482 -10.060 24.094 -75.581 1.00 0.00 C \r\n> HETATM 9032 O6 Man G 482 -8.775 24.200 -74.986 1.00 0.00 O \r\n> HETATM 9033 H1 Man G 482 -11.188 21.527 -78.445 1.00 0.00 H \r\n> HETATM 9034 H2 Man G 482 -10.282 22.426 -80.596 1.00 0.00 H \r\n> HETATM 9035 H3 Man G 482 -8.724 21.830 -78.752 1.00 0.00 H \r\n> HETATM 9036 H4 Man G 482 -9.048 24.807 -78.047 1.00 0.00 H \r\n> HETATM 9037 H5 Man G 482 -9.820 22.217 -76.582 1.00 0.00 H \r\n> HETATM 9038 HO2 Man G 482 -9.749 24.701 -80.653 1.00 0.00 H \r\n> HETATM 9039 HO4 Man G 482 -6.911 23.946 -77.692 1.00 0.00 H \r\n> HETATM 9040 1H6 Man G 482 -10.745 23.611 -74.868 1.00 0.00 H \r\n> HETATM 9041 2H6 Man G 482 -10.424 25.102 -75.828 1.00 0.00 H \r\n> HETATM 9042 C1 Man G 483 -7.231 22.111 -80.571 1.00 0.00 C \r\n> HETATM 9043 C2 Man G 483 -5.762 21.945 -80.107 1.00 0.00 C \r\n> HETATM 9044 C3 Man G 483 -4.974 23.200 -80.489 1.00 0.00 C \r\n> HETATM 9045 C4 Man G 483 -5.047 23.343 -82.010 1.00 0.00 C \r\n> HETATM 9046 O4 Man G 483 -4.327 24.499 -82.412 1.00 0.00 O \r\n> HETATM 9047 C5 Man G 483 -6.519 23.475 -82.403 1.00 0.00 C \r\n> HETATM 9048 O5 Man G 483 -7.263 22.302 -81.986 1.00 0.00 O \r\n> HETATM 9049 O2 Man G 483 -5.190 20.810 -80.739 1.00 0.00 O \r\n> HETATM 9050 O3 Man G 483 -3.613 23.070 -80.069 1.00 0.00 O \r\n> HETATM 9051 C6 Man G 483 -6.656 23.621 -83.900 1.00 0.00 C \r\n> HETATM 9052 O6 Man G 483 -8.020 23.746 -84.276 1.00 0.00 O \r\n> HETATM 9053 H1 Man G 483 -7.810 21.217 -80.295 1.00 0.00 H \r\n> HETATM 9054 H2 Man G 483 -5.745 21.809 -79.015 1.00 0.00 H \r\n> HETATM 9055 H3 Man G 483 -5.428 24.072 -79.994 1.00 0.00 H \r\n> HETATM 9056 H4 Man G 483 -4.604 22.450 -82.475 1.00 0.00 H \r\n> HETATM 9057 HO4 Man G 483 -3.949 24.941 -81.623 1.00 0.00 H \r\n> HETATM 9058 H5 Man G 483 -6.942 24.365 -81.913 1.00 0.00 H \r\n> HETATM 9059 HO2 Man G 483 -4.260 20.706 -80.446 1.00 0.00 H \r\n> HETATM 9060 HO3 Man G 483 -3.581 22.952 -79.097 1.00 0.00 H \r\n> HETATM 9061 1H6 Man G 483 -6.232 22.730 -84.386 1.00 0.00 H \r\n> HETATM 9062 2H6 Man G 483 -6.112 24.520 -84.224 1.00 0.00 H \r\n> HETATM 9063 HO6 Man G 483 -8.513 22.948 -83.991 1.00 0.00 H \r\n9109,9150c9109,9150\r\n< HETATM 9065 C1 Man G 484 -10.494 6.954 -80.476 1.00 0.00 C \r\n< HETATM 9066 C2 Man G 484 -9.943 7.374 -81.863 1.00 0.00 C \r\n< HETATM 9067 C3 Man G 484 -9.753 6.123 -82.723 1.00 0.00 C \r\n< HETATM 9068 O3 Man G 484 -9.245 6.486 -84.009 1.00 0.00 O \r\n< HETATM 9069 C4 Man G 484 -8.759 5.213 -81.999 1.00 0.00 C \r\n< HETATM 9070 C5 Man G 484 -9.350 4.859 -80.633 1.00 0.00 C \r\n< HETATM 9071 O5 Man G 484 -9.574 6.059 -79.850 1.00 0.00 O \r\n< HETATM 9072 O2 Man G 484 -8.696 8.034 -81.698 1.00 0.00 O \r\n< HETATM 9073 O4 Man G 484 -8.551 4.034 -82.764 1.00 0.00 O \r\n< HETATM 9074 C6 Man G 484 -8.410 3.959 -79.867 1.00 0.00 C \r\n< HETATM 9075 O6 Man G 484 -9.099 2.835 -79.339 1.00 0.00 O \r\n< HETATM 9076 H1 Man G 484 -10.642 7.847 -79.851 1.00 0.00 H \r\n< HETATM 9077 H2 Man G 484 -10.662 8.054 -82.343 1.00 0.00 H \r\n< HETATM 9078 H3 Man G 484 -10.724 5.620 -82.842 1.00 0.00 H \r\n< HETATM 9079 H4 Man G 484 -7.806 5.749 -81.878 1.00 0.00 H \r\n< HETATM 9080 H5 Man G 484 -10.308 4.340 -80.781 1.00 0.00 H \r\n< HETATM 9081 HO2 Man G 484 -8.820 8.831 -81.141 1.00 0.00 H \r\n< HETATM 9082 HO4 Man G 484 -7.914 3.452 -82.300 1.00 0.00 H \r\n< HETATM 9083 1H6 Man G 484 -7.965 4.528 -79.038 1.00 0.00 H \r\n< HETATM 9084 2H6 Man G 484 -7.620 3.606 -80.546 1.00 0.00 H \r\n< HETATM 9085 C1 Man G 485 -10.387 6.689 -84.960 1.00 0.00 C \r\n< HETATM 9086 C2 Man G 485 -10.797 5.326 -85.574 1.00 0.00 C \r\n< HETATM 9087 C3 Man G 485 -9.601 4.737 -86.324 1.00 0.00 C \r\n< HETATM 9088 C4 Man G 485 -9.212 5.729 -87.422 1.00 0.00 C \r\n< HETATM 9089 O4 Man G 485 -8.101 5.222 -88.147 1.00 0.00 O \r\n< HETATM 9090 C5 Man G 485 -8.845 7.055 -86.753 1.00 0.00 C \r\n< HETATM 9091 O5 Man G 485 -9.972 7.574 -86.002 1.00 0.00 O \r\n< HETATM 9092 O2 Man G 485 -11.879 5.519 -86.475 1.00 0.00 O \r\n< HETATM 9093 O3 Man G 485 -9.957 3.477 -86.900 1.00 0.00 O \r\n< HETATM 9094 C6 Man G 485 -8.450 8.079 -87.790 1.00 0.00 C \r\n< HETATM 9095 O6 Man G 485 -8.107 9.315 -87.180 1.00 0.00 O \r\n< HETATM 9096 H1 Man G 485 -11.237 7.120 -84.412 1.00 0.00 H \r\n< HETATM 9097 H2 Man G 485 -11.105 4.647 -84.765 1.00 0.00 H \r\n< HETATM 9098 H3 Man G 485 -8.770 4.595 -85.617 1.00 0.00 H \r\n< HETATM 9099 H4 Man G 485 -10.067 5.865 -88.101 1.00 0.00 H \r\n< HETATM 9100 HO4 Man G 485 -7.839 4.353 -87.777 1.00 0.00 H \r\n< HETATM 9101 H5 Man G 485 -8.000 6.889 -86.068 1.00 0.00 H \r\n< HETATM 9102 HO2 Man G 485 -12.138 4.657 -86.863 1.00 0.00 H \r\n< HETATM 9103 HO3 Man G 485 -10.229 2.859 -86.190 1.00 0.00 H \r\n< HETATM 9104 1H6 Man G 485 -9.296 8.241 -88.474 1.00 0.00 H \r\n< HETATM 9105 2H6 Man G 485 -7.581 7.704 -88.351 1.00 0.00 H \r\n< HETATM 9106 HO6 Man G 485 -7.353 9.180 -86.569 1.00 0.00 H \r\n---\r\n> HETATM 9065 C1 Man G 484 -8.859 24.935 -73.681 1.00 0.00 C \r\n> HETATM 9066 C2 Man G 484 -7.434 25.134 -73.107 1.00 0.00 C \r\n> HETATM 9067 C3 Man G 484 -6.789 23.764 -72.886 1.00 0.00 C \r\n> HETATM 9068 O3 Man G 484 -5.471 23.924 -72.356 1.00 0.00 O \r\n> HETATM 9069 C4 Man G 484 -7.668 22.996 -71.897 1.00 0.00 C \r\n> HETATM 9070 C5 Man G 484 -9.062 22.858 -72.512 1.00 0.00 C \r\n> HETATM 9071 O5 Man G 484 -9.638 24.164 -72.765 1.00 0.00 O \r\n> HETATM 9072 O2 Man G 484 -7.514 25.830 -71.871 1.00 0.00 O \r\n> HETATM 9073 O4 Man G 484 -7.106 21.713 -71.661 1.00 0.00 O \r\n> HETATM 9074 C6 Man G 484 -9.979 22.105 -71.578 1.00 0.00 C \r\n> HETATM 9075 O6 Man G 484 -10.309 22.893 -70.444 1.00 0.00 O \r\n> HETATM 9076 H1 Man G 484 -9.331 25.914 -73.852 1.00 0.00 H \r\n> HETATM 9077 H2 Man G 484 -6.837 25.719 -73.823 1.00 0.00 H \r\n> HETATM 9078 H3 Man G 484 -6.735 23.235 -73.849 1.00 0.00 H \r\n> HETATM 9079 H4 Man G 484 -7.719 23.558 -70.952 1.00 0.00 H \r\n> HETATM 9080 H5 Man G 484 -8.982 22.308 -73.461 1.00 0.00 H \r\n> HETATM 9081 HO2 Man G 484 -7.930 26.705 -72.015 1.00 0.00 H \r\n> HETATM 9082 HO4 Man G 484 -7.049 21.221 -72.507 1.00 0.00 H \r\n> HETATM 9083 1H6 Man G 484 -9.473 21.188 -71.240 1.00 0.00 H \r\n> HETATM 9084 2H6 Man G 484 -10.904 21.847 -72.115 1.00 0.00 H \r\n> HETATM 9085 C1 Man G 485 -4.582 24.535 -73.398 1.00 0.00 C \r\n> HETATM 9086 C2 Man G 485 -3.171 23.899 -73.312 1.00 0.00 C \r\n> HETATM 9087 C3 Man G 485 -2.590 24.161 -71.921 1.00 0.00 C \r\n> HETATM 9088 C4 Man G 485 -2.512 25.678 -71.733 1.00 0.00 C \r\n> HETATM 9089 O4 Man G 485 -1.976 25.969 -70.451 1.00 0.00 O \r\n> HETATM 9090 C5 Man G 485 -3.928 26.243 -71.855 1.00 0.00 C \r\n> HETATM 9091 O5 Man G 485 -4.485 25.940 -73.159 1.00 0.00 O \r\n> HETATM 9092 O2 Man G 485 -2.330 24.478 -74.299 1.00 0.00 O \r\n> HETATM 9093 O3 Man G 485 -1.287 23.583 -71.818 1.00 0.00 O \r\n> HETATM 9094 C6 Man G 485 -3.916 27.743 -71.678 1.00 0.00 C \r\n> HETATM 9095 O6 Man G 485 -3.407 28.100 -70.402 1.00 0.00 O \r\n> HETATM 9096 H1 Man G 485 -5.014 24.347 -74.392 1.00 0.00 H \r\n> HETATM 9097 H2 Man G 485 -3.255 22.816 -73.486 1.00 0.00 H \r\n> HETATM 9098 H3 Man G 485 -3.252 23.710 -71.166 1.00 0.00 H \r\n> HETATM 9099 H4 Man G 485 -1.861 26.101 -72.512 1.00 0.00 H \r\n> HETATM 9100 HO4 Man G 485 -2.628 26.487 -69.934 1.00 0.00 H \r\n> HETATM 9101 H5 Man G 485 -4.562 25.792 -71.077 1.00 0.00 H \r\n> HETATM 9102 HO2 Man G 485 -2.707 24.314 -75.188 1.00 0.00 H \r\n> HETATM 9103 HO3 Man G 485 -1.345 22.616 -71.966 1.00 0.00 H \r\n> HETATM 9104 1H6 Man G 485 -4.944 28.123 -71.772 1.00 0.00 H \r\n> HETATM 9105 2H6 Man G 485 -3.278 28.190 -72.455 1.00 0.00 H \r\n> HETATM 9106 HO6 Man G 485 -3.969 27.705 -69.703 1.00 0.00 H \r\n9152,9173c9152,9173\r\n< HETATM 9108 C1 Man G 486 -8.396 2.314 -78.121 1.00 0.00 C \r\n< HETATM 9109 C2 Man G 486 -9.164 1.087 -77.566 1.00 0.00 C \r\n< HETATM 9110 C3 Man G 486 -10.586 1.514 -77.197 1.00 0.00 C \r\n< HETATM 9111 C4 Man G 486 -10.476 2.608 -76.134 1.00 0.00 C \r\n< HETATM 9112 O4 Man G 486 -11.777 3.037 -75.759 1.00 0.00 O \r\n< HETATM 9113 C5 Man G 486 -9.688 3.774 -76.734 1.00 0.00 C \r\n< HETATM 9114 O5 Man G 486 -8.362 3.341 -77.129 1.00 0.00 O \r\n< HETATM 9115 O2 Man G 486 -8.498 0.593 -76.413 1.00 0.00 O \r\n< HETATM 9116 O3 Man G 486 -11.314 0.396 -76.682 1.00 0.00 O \r\n< HETATM 9117 C6 Man G 486 -9.546 4.891 -75.728 1.00 0.00 C \r\n< HETATM 9118 O6 Man G 486 -8.861 4.445 -74.567 1.00 0.00 O \r\n< HETATM 9119 H1 Man G 486 -7.373 2.017 -78.397 1.00 0.00 H \r\n< HETATM 9120 H2 Man G 486 -9.195 0.305 -78.339 1.00 0.00 H \r\n< HETATM 9121 H3 Man G 486 -11.090 1.896 -78.097 1.00 0.00 H \r\n< HETATM 9122 H4 Man G 486 -9.952 2.203 -75.255 1.00 0.00 H \r\n< HETATM 9123 HO4 Man G 486 -12.446 2.534 -76.268 1.00 0.00 H \r\n< HETATM 9124 H5 Man G 486 -10.223 4.150 -77.618 1.00 0.00 H \r\n< HETATM 9125 HO2 Man G 486 -7.585 0.326 -76.651 1.00 0.00 H \r\n< HETATM 9126 HO3 Man G 486 -11.355 -0.309 -77.362 1.00 0.00 H \r\n< HETATM 9127 1H6 Man G 486 -10.547 5.242 -75.438 1.00 0.00 H \r\n< HETATM 9128 2H6 Man G 486 -8.977 5.714 -76.184 1.00 0.00 H \r\n< HETATM 9129 HO6 Man G 486 -7.966 4.130 -74.815 1.00 0.00 H \r\n---\r\n> HETATM 9108 C1 Man G 486 -10.856 22.030 -69.345 1.00 0.00 C \r\n> HETATM 9109 C2 Man G 486 -11.687 22.901 -68.369 1.00 0.00 C \r\n> HETATM 9110 C3 Man G 486 -10.784 23.982 -67.773 1.00 0.00 C \r\n> HETATM 9111 C4 Man G 486 -9.647 23.275 -67.033 1.00 0.00 C \r\n> HETATM 9112 O4 Man G 486 -8.779 24.243 -66.461 1.00 0.00 O \r\n> HETATM 9113 C5 Man G 486 -8.886 22.416 -68.044 1.00 0.00 C \r\n> HETATM 9114 O5 Man G 486 -9.768 21.432 -68.640 1.00 0.00 O \r\n> HETATM 9115 O2 Man G 486 -12.205 22.084 -67.329 1.00 0.00 O \r\n> HETATM 9116 O3 Man G 486 -11.530 24.799 -66.867 1.00 0.00 O \r\n> HETATM 9117 C6 Man G 486 -7.746 21.690 -67.370 1.00 0.00 C \r\n> HETATM 9118 O6 Man G 486 -6.827 22.608 -66.796 1.00 0.00 O \r\n> HETATM 9119 H1 Man G 486 -11.497 21.253 -69.786 1.00 0.00 H \r\n> HETATM 9120 H2 Man G 486 -12.516 23.367 -68.922 1.00 0.00 H \r\n> HETATM 9121 H3 Man G 486 -10.388 24.606 -68.588 1.00 0.00 H \r\n> HETATM 9122 H4 Man G 486 -10.074 22.646 -66.238 1.00 0.00 H \r\n> HETATM 9123 HO4 Man G 486 -9.107 25.142 -66.673 1.00 0.00 H \r\n> HETATM 9124 H5 Man G 486 -8.483 23.066 -68.835 1.00 0.00 H \r\n> HETATM 9125 HO2 Man G 486 -12.780 21.390 -67.714 1.00 0.00 H \r\n> HETATM 9126 HO3 Man G 486 -12.272 25.224 -67.346 1.00 0.00 H \r\n> HETATM 9127 1H6 Man G 486 -7.220 21.077 -68.117 1.00 0.00 H \r\n> HETATM 9128 2H6 Man G 486 -8.152 21.047 -66.576 1.00 0.00 H \r\n> HETATM 9129 HO6 Man G 486 -6.460 23.186 -67.498 1.00 0.00 H \r\n9498,9638c9498,9638\r\n< ACCEPT LOG 1 1 10176.5 1\r\n< ACCEPT LOG 10 FINAL 5 7795.55\r\n< ACCEPT LOG 100 FINAL 50 -421.253\r\n< ACCEPT LOG 101 51 -421.102 1\r\n< ACCEPT LOG 102 FINAL 51 -421.102\r\n< ACCEPT LOG 103 52 -421.214 1\r\n< ACCEPT LOG 104 FINAL 52 -421.214\r\n< ACCEPT LOG 105 53 -421.214 1\r\n< ACCEPT LOG 106 FINAL 53 -421.214\r\n< ACCEPT LOG 107 54 -421.137 1\r\n< ACCEPT LOG 108 FINAL 54 -421.137\r\n< ACCEPT LOG 109 55 -421.137 1\r\n< ACCEPT LOG 11 6 7795.42 1\r\n< ACCEPT LOG 110 FINAL 55 -421.137\r\n< ACCEPT LOG 111 56 -421.192 1\r\n< ACCEPT LOG 112 FINAL 56 -421.192\r\n< ACCEPT LOG 113 57 -421.732 1\r\n< ACCEPT LOG 114 FINAL 57 -421.732\r\n< ACCEPT LOG 115 58 13998.4 0\r\n< ACCEPT LOG 116 FINAL 58 -421.732\r\n< ACCEPT LOG 117 59 1402.47 0\r\n< ACCEPT LOG 118 FINAL 59 -421.732\r\n< ACCEPT LOG 119 60 -394.31 0\r\n< ACCEPT LOG 12 FINAL 6 7795.42\r\n< ACCEPT LOG 120 FINAL 60 -421.732\r\n< ACCEPT LOG 121 61 -421.49 1\r\n< ACCEPT LOG 122 FINAL 61 -421.49\r\n< ACCEPT LOG 123 62 -421.836 1\r\n< ACCEPT LOG 124 FINAL 62 -421.836\r\n< ACCEPT LOG 125 63 -421.836 1\r\n< ACCEPT LOG 126 FINAL 63 -421.836\r\n< ACCEPT LOG 127 64 -421.928 1\r\n< ACCEPT LOG 128 FINAL 64 -421.928\r\n< ACCEPT LOG 129 65 9198.79 0\r\n< ACCEPT LOG 13 7 10268.5 0\r\n< ACCEPT LOG 130 FINAL 65 -421.928\r\n< ACCEPT LOG 131 66 -421.869 1\r\n< ACCEPT LOG 132 FINAL 66 -421.869\r\n< ACCEPT LOG 133 67 -421.192 0\r\n< ACCEPT LOG 134 FINAL 67 -421.869\r\n< ACCEPT LOG 135 68 -422.034 1\r\n< ACCEPT LOG 136 FINAL 68 -422.034\r\n< ACCEPT LOG 137 69 -421.832 1\r\n< ACCEPT LOG 138 FINAL 69 -421.832\r\n< ACCEPT LOG 139 70 105.889 0\r\n< ACCEPT LOG 14 FINAL 7 7795.42\r\n< ACCEPT LOG 140 FINAL 70 -421.832\r\n< ACCEPT LOG 141 FINAL END -431.443\r\n< ACCEPT LOG 15 8 3081.78 1\r\n< ACCEPT LOG 16 FINAL 8 3081.78\r\n< ACCEPT LOG 17 9 3081.78 1\r\n< ACCEPT LOG 18 FINAL 9 3081.78\r\n< ACCEPT LOG 19 10 3490.24 0\r\n< ACCEPT LOG 2 FINAL 1 10176.5\r\n< ACCEPT LOG 20 FINAL 10 3081.78\r\n< ACCEPT LOG 21 11 3082.01 1\r\n< ACCEPT LOG 22 FINAL 11 3082.01\r\n< ACCEPT LOG 23 12 3083.47 1\r\n< ACCEPT LOG 24 FINAL 12 3083.47\r\n< ACCEPT LOG 25 13 3083.47 1\r\n< ACCEPT LOG 26 FINAL 13 3083.47\r\n< ACCEPT LOG 27 14 3086.02 0\r\n< ACCEPT LOG 28 FINAL 14 3083.47\r\n< ACCEPT LOG 29 15 2400.38 1\r\n< ACCEPT LOG 3 2 8704.96 1\r\n< ACCEPT LOG 30 FINAL 15 2400.38\r\n< ACCEPT LOG 31 16 2400.43 1\r\n< ACCEPT LOG 32 FINAL 16 2400.43\r\n< ACCEPT LOG 33 17 2371.37 1\r\n< ACCEPT LOG 34 FINAL 17 2371.37\r\n< ACCEPT LOG 35 18 2377.51 0\r\n< ACCEPT LOG 36 FINAL 18 2371.37\r\n< ACCEPT LOG 37 19 2438.46 0\r\n< ACCEPT LOG 38 FINAL 19 2371.37\r\n< ACCEPT LOG 39 20 2239.25 1\r\n< ACCEPT LOG 4 FINAL 2 8704.96\r\n< ACCEPT LOG 40 FINAL 20 2239.25\r\n< ACCEPT LOG 41 21 2238.74 1\r\n< ACCEPT LOG 42 FINAL 21 2238.74\r\n< ACCEPT LOG 43 22 2238.88 1\r\n< ACCEPT LOG 44 FINAL 22 2238.88\r\n< ACCEPT LOG 45 23 2241.07 0\r\n< ACCEPT LOG 46 FINAL 23 2238.88\r\n< ACCEPT LOG 47 24 -405.569 1\r\n< ACCEPT LOG 48 FINAL 24 -405.569\r\n< ACCEPT LOG 49 25 -341.62 0\r\n< ACCEPT LOG 5 3 8694.19 1\r\n< ACCEPT LOG 50 FINAL 25 -405.569\r\n< ACCEPT LOG 51 26 -408.3 1\r\n< ACCEPT LOG 52 FINAL 26 -408.3\r\n< ACCEPT LOG 53 27 -408.395 1\r\n< ACCEPT LOG 54 FINAL 27 -408.395\r\n< ACCEPT LOG 55 28 -408.656 1\r\n< ACCEPT LOG 56 FINAL 28 -408.656\r\n< ACCEPT LOG 57 29 -408.748 1\r\n< ACCEPT LOG 58 FINAL 29 -408.748\r\n< ACCEPT LOG 59 30 -418.947 1\r\n< ACCEPT LOG 6 FINAL 3 8694.19\r\n< ACCEPT LOG 60 FINAL 30 -418.947\r\n< ACCEPT LOG 61 31 -419.661 1\r\n< ACCEPT LOG 62 FINAL 31 -419.661\r\n< ACCEPT LOG 63 32 -355.412 0\r\n< ACCEPT LOG 64 FINAL 32 -419.661\r\n< ACCEPT LOG 65 33 -376.268 0\r\n< ACCEPT LOG 66 FINAL 33 -419.661\r\n< ACCEPT LOG 67 34 -352.885 0\r\n< ACCEPT LOG 68 FINAL 34 -419.661\r\n< ACCEPT LOG 69 35 26568.5 0\r\n< ACCEPT LOG 7 4 7811.48 1\r\n< ACCEPT LOG 70 FINAL 35 -419.661\r\n< ACCEPT LOG 71 36 -407.932 0\r\n< ACCEPT LOG 72 FINAL 36 -419.661\r\n< ACCEPT LOG 73 37 -418.853 0\r\n< ACCEPT LOG 74 FINAL 37 -419.661\r\n< ACCEPT LOG 75 38 -419.485 1\r\n< ACCEPT LOG 76 FINAL 38 -419.485\r\n< ACCEPT LOG 77 39 -218.257 0\r\n< ACCEPT LOG 78 FINAL 39 -419.485\r\n< ACCEPT LOG 79 40 -419.301 1\r\n< ACCEPT LOG 8 FINAL 4 7811.48\r\n< ACCEPT LOG 80 FINAL 40 -419.301\r\n< ACCEPT LOG 81 41 -420.077 1\r\n< ACCEPT LOG 82 FINAL 41 -420.077\r\n< ACCEPT LOG 83 42 2370.86 0\r\n< ACCEPT LOG 84 FINAL 42 -420.077\r\n< ACCEPT LOG 85 43 9484.93 0\r\n< ACCEPT LOG 86 FINAL 43 -420.077\r\n< ACCEPT LOG 87 44 -410.73 0\r\n< ACCEPT LOG 88 FINAL 44 -420.077\r\n< ACCEPT LOG 89 45 -419.587 1\r\n< ACCEPT LOG 9 5 7795.55 1\r\n< ACCEPT LOG 90 FINAL 45 -419.587\r\n< ACCEPT LOG 91 46 -418.862 1\r\n< ACCEPT LOG 92 FINAL 46 -418.862\r\n< ACCEPT LOG 93 47 -420.399 1\r\n< ACCEPT LOG 94 FINAL 47 -420.399\r\n< ACCEPT LOG 95 48 -414.262 0\r\n< ACCEPT LOG 96 FINAL 48 -420.399\r\n< ACCEPT LOG 97 49 -420.367 1\r\n< ACCEPT LOG 98 FINAL 49 -420.367\r\n< ACCEPT LOG 99 50 -421.253 1\r\n---\r\n> ACCEPT LOG 1 1 10173.1 1\r\n> ACCEPT LOG 10 FINAL 5 8384.98\r\n> ACCEPT LOG 100 FINAL 50 1656.02\r\n> ACCEPT LOG 101 51 1656.02 1\r\n> ACCEPT LOG 102 FINAL 51 1656.02\r\n> ACCEPT LOG 103 52 1655.87 1\r\n> ACCEPT LOG 104 FINAL 52 1655.87\r\n> ACCEPT LOG 105 53 2187 0\r\n> ACCEPT LOG 106 FINAL 53 1655.87\r\n> ACCEPT LOG 107 54 1654.49 1\r\n> ACCEPT LOG 108 FINAL 54 1654.49\r\n> ACCEPT LOG 109 55 2825.84 0\r\n> ACCEPT LOG 11 6 12737.7 0\r\n> ACCEPT LOG 110 FINAL 55 1654.49\r\n> ACCEPT LOG 111 56 1654.5 1\r\n> ACCEPT LOG 112 FINAL 56 1654.5\r\n> ACCEPT LOG 113 57 1653.29 1\r\n> ACCEPT LOG 114 FINAL 57 1653.29\r\n> ACCEPT LOG 115 58 1653.71 1\r\n> ACCEPT LOG 116 FINAL 58 1653.71\r\n> ACCEPT LOG 117 59 1648.11 1\r\n> ACCEPT LOG 118 FINAL 59 1648.11\r\n> ACCEPT LOG 119 60 1650.1 0\r\n> ACCEPT LOG 12 FINAL 6 8384.98\r\n> ACCEPT LOG 120 FINAL 60 1648.11\r\n> ACCEPT LOG 121 61 2077.16 0\r\n> ACCEPT LOG 122 FINAL 61 1648.11\r\n> ACCEPT LOG 123 62 1654.4 0\r\n> ACCEPT LOG 124 FINAL 62 1648.11\r\n> ACCEPT LOG 125 63 1903.7 0\r\n> ACCEPT LOG 126 FINAL 63 1648.11\r\n> ACCEPT LOG 127 64 1824.26 0\r\n> ACCEPT LOG 128 FINAL 64 1648.11\r\n> ACCEPT LOG 129 65 1648.09 1\r\n> ACCEPT LOG 13 7 8410.18 0\r\n> ACCEPT LOG 130 FINAL 65 1648.09\r\n> ACCEPT LOG 131 66 1647.99 1\r\n> ACCEPT LOG 132 FINAL 66 1647.99\r\n> ACCEPT LOG 133 67 1647.99 1\r\n> ACCEPT LOG 134 FINAL 67 1647.99\r\n> ACCEPT LOG 135 68 1610.56 1\r\n> ACCEPT LOG 136 FINAL 68 1610.56\r\n> ACCEPT LOG 137 69 1610.56 1\r\n> ACCEPT LOG 138 FINAL 69 1610.56\r\n> ACCEPT LOG 139 70 2278.4 0\r\n> ACCEPT LOG 14 FINAL 7 8384.98\r\n> ACCEPT LOG 140 FINAL 70 1610.56\r\n> ACCEPT LOG 141 FINAL END 1216.54\r\n> ACCEPT LOG 15 8 8160.62 1\r\n> ACCEPT LOG 16 FINAL 8 8160.62\r\n> ACCEPT LOG 17 9 7799.21 1\r\n> ACCEPT LOG 18 FINAL 9 7799.21\r\n> ACCEPT LOG 19 10 7842.61 0\r\n> ACCEPT LOG 2 FINAL 1 10173.1\r\n> ACCEPT LOG 20 FINAL 10 7799.21\r\n> ACCEPT LOG 21 11 4671.55 1\r\n> ACCEPT LOG 22 FINAL 11 4671.55\r\n> ACCEPT LOG 23 12 4452.44 1\r\n> ACCEPT LOG 24 FINAL 12 4452.44\r\n> ACCEPT LOG 25 13 4452.55 1\r\n> ACCEPT LOG 26 FINAL 13 4452.55\r\n> ACCEPT LOG 27 14 4451.99 1\r\n> ACCEPT LOG 28 FINAL 14 4451.99\r\n> ACCEPT LOG 29 15 4452 1\r\n> ACCEPT LOG 3 2 8701.68 1\r\n> ACCEPT LOG 30 FINAL 15 4452\r\n> ACCEPT LOG 31 16 4530.33 0\r\n> ACCEPT LOG 32 FINAL 16 4452\r\n> ACCEPT LOG 33 17 4663.29 0\r\n> ACCEPT LOG 34 FINAL 17 4452\r\n> ACCEPT LOG 35 18 4452.76 0\r\n> ACCEPT LOG 36 FINAL 18 4452\r\n> ACCEPT LOG 37 19 4453.26 1\r\n> ACCEPT LOG 38 FINAL 19 4453.26\r\n> ACCEPT LOG 39 20 5622.89 0\r\n> ACCEPT LOG 4 FINAL 2 8701.68\r\n> ACCEPT LOG 40 FINAL 20 4453.26\r\n> ACCEPT LOG 41 21 3845.68 1\r\n> ACCEPT LOG 42 FINAL 21 3845.68\r\n> ACCEPT LOG 43 22 2850.22 1\r\n> ACCEPT LOG 44 FINAL 22 2850.22\r\n> ACCEPT LOG 45 23 2554.79 1\r\n> ACCEPT LOG 46 FINAL 23 2554.79\r\n> ACCEPT LOG 47 24 2648.65 0\r\n> ACCEPT LOG 48 FINAL 24 2554.79\r\n> ACCEPT LOG 49 25 2605.63 0\r\n> ACCEPT LOG 5 3 8384.98 1\r\n> ACCEPT LOG 50 FINAL 25 2554.79\r\n> ACCEPT LOG 51 26 2554.25 1\r\n> ACCEPT LOG 52 FINAL 26 2554.25\r\n> ACCEPT LOG 53 27 2553.95 1\r\n> ACCEPT LOG 54 FINAL 27 2553.95\r\n> ACCEPT LOG 55 28 2554.14 0\r\n> ACCEPT LOG 56 FINAL 28 2553.95\r\n> ACCEPT LOG 57 29 2391.01 1\r\n> ACCEPT LOG 58 FINAL 29 2391.01\r\n> ACCEPT LOG 59 30 2390.64 1\r\n> ACCEPT LOG 6 FINAL 3 8384.98\r\n> ACCEPT LOG 60 FINAL 30 2390.64\r\n> ACCEPT LOG 61 31 2402.61 0\r\n> ACCEPT LOG 62 FINAL 31 2390.64\r\n> ACCEPT LOG 63 32 4213.41 0\r\n> ACCEPT LOG 64 FINAL 32 2390.64\r\n> ACCEPT LOG 65 33 2378.96 1\r\n> ACCEPT LOG 66 FINAL 33 2378.96\r\n> ACCEPT LOG 67 34 2378.62 1\r\n> ACCEPT LOG 68 FINAL 34 2378.62\r\n> ACCEPT LOG 69 35 1735.45 1\r\n> ACCEPT LOG 7 4 8766.26 0\r\n> ACCEPT LOG 70 FINAL 35 1735.45\r\n> ACCEPT LOG 71 36 1808.17 0\r\n> ACCEPT LOG 72 FINAL 36 1735.45\r\n> ACCEPT LOG 73 37 1727.81 1\r\n> ACCEPT LOG 74 FINAL 37 1727.81\r\n> ACCEPT LOG 75 38 1715.53 1\r\n> ACCEPT LOG 76 FINAL 38 1715.53\r\n> ACCEPT LOG 77 39 1769.95 0\r\n> ACCEPT LOG 78 FINAL 39 1715.53\r\n> ACCEPT LOG 79 40 1715.77 1\r\n> ACCEPT LOG 8 FINAL 4 8384.98\r\n> ACCEPT LOG 80 FINAL 40 1715.77\r\n> ACCEPT LOG 81 41 1715.76 1\r\n> ACCEPT LOG 82 FINAL 41 1715.76\r\n> ACCEPT LOG 83 42 5952.32 0\r\n> ACCEPT LOG 84 FINAL 42 1715.76\r\n> ACCEPT LOG 85 43 1714.05 1\r\n> ACCEPT LOG 86 FINAL 43 1714.05\r\n> ACCEPT LOG 87 44 1686.36 1\r\n> ACCEPT LOG 88 FINAL 44 1686.36\r\n> ACCEPT LOG 89 45 1686.47 1\r\n> ACCEPT LOG 9 5 14613 0\r\n> ACCEPT LOG 90 FINAL 45 1686.47\r\n> ACCEPT LOG 91 46 1686.44 1\r\n> ACCEPT LOG 92 FINAL 46 1686.44\r\n> ACCEPT LOG 93 47 2819.65 0\r\n> ACCEPT LOG 94 FINAL 47 1686.44\r\n> ACCEPT LOG 95 48 1656.17 1\r\n> ACCEPT LOG 96 FINAL 48 1656.17\r\n> ACCEPT LOG 97 49 3349.73 0\r\n> ACCEPT LOG 98 FINAL 49 1656.17\r\n> ACCEPT LOG 99 50 1656.02 1\r\n9645c9645\r\n< pose -3053.67 460.952 1803.44 6.3985 98.3471 106.908 -53.8349 -605.286 2.83831 -53.1877 -213.524 -51.6066 -54.6662 -3.38376 76.2389 795.861 -114.027 0.52803 221.539 26.7003 171.993 -431.443\r\n---\r\n> pose -3074.01 2095.63 1828.99 6.2677 95.6778 106.939 -53.0805 -601.985 2.83831 -53.1877 -213.524 -50.717 -54.2949 -3.38376 76.2389 795.463 -114.027 0.52803 221.539 32.6484 171.993 1216.54\r\n9669,9671c9669,9671\r\n< ALA_24 -4.19964 0.252 1.79352 0.00193 0.0039 0 0.21739 -0.24067 0 0 0 0 0 0 -0.06289 0 0.54353 0 1.32468 0 0.87021 0.50396\r\n< SER_25 -1.93254 0.11393 1.72628 0.00169 6e-05 0.04971 -0.10944 -0.08939 0 0 0 0 0 0 0.10687 0.21672 -0.1135 0 -0.28969 0 0.43153 0.11221\r\n< THR_26 -4.21985 0.45873 3.55382 0.00815 0.08366 0.06342 -0.42241 -0.56987 0 0 0 0 0 0 0.13256 0.17085 -0.73581 0 1.15175 0 0.05079 -0.2742\r\n---\r\n> ALA_24 -4.19933 0.252 1.79352 0.00193 0.0039 0 0.21739 -0.24067 0 0 0 0 0 0 -0.06289 0 0.54353 0 1.32468 0 0.87021 0.50426\r\n> SER_25 -1.54757 0.0605 1.71656 0.00169 6e-05 0.04971 -0.17904 0.0846 0 0 0 0 0 0 0.10687 0.21672 -0.1135 0 -0.28969 0 0.43153 0.53842\r\n> THR_26 -4.18256 0.45873 3.54777 0.00815 0.08366 0.06342 -0.42241 -0.56873 0 0 0 0 0 0 0.13256 0.17085 -0.73581 0 1.15175 0 0.05079 -0.24182\r\n9690,9693c9690,9693\r\n< GLU_45 -6.83917 2.03771 7.08412 0.0085 0.05597 0.3866 0.26515 -3.67025 0 0 0 0 -1.07714 0 0.11875 2.67499 -0.09078 0 -2.72453 0 0.06389 -1.70619\r\n< ASN_46 -7.62191 1.44682 6.55004 0.00616 0.02131 0.25538 -0.1709 -1.90071 0 0 0 -1.13887 0 0 0.20495 1.80336 0.05115 0 -1.34026 0 4.01491 2.18143\r\n< TYR_47 -6.68384 0.3591 3.78208 0.02888 0.30009 0.46235 -0.31181 -0.96898 0 0 0 0 0 0 -0.03417 3.00957 -0.28698 0.02492 0.58223 0 4.13357 4.397\r\n< LYS_48 -8.12846 1.41528 6.7788 0.01325 0.20414 0.29343 0.47167 -4.39005 0 0 0 0 -0.37814 0 -0.0113 3.06003 0.02346 0 -0.71458 0 0.14102 -1.22145\r\n---\r\n> GLU_45 -6.85715 2.03771 7.13372 0.0085 0.05597 0.3866 0.24813 -3.5466 0 0 0 0 -1.07714 0 0.11875 2.67499 -0.09078 0 -2.72453 0 0.06389 -1.56793\r\n> ASN_46 -7.71571 1.44682 6.66257 0.00616 0.02131 0.25538 -0.16021 -1.93983 0 0 0 -1.13887 0 0 0.20495 1.80336 0.05115 0 -1.34026 0 4.01491 2.17172\r\n> TYR_47 -8.59255 37.0543 5.82778 0.02888 0.30009 0.46235 -0.01056 -1.09722 0 0 0 0 0 0 -0.03417 3.00957 -0.28698 0.02492 0.58223 0 4.13357 41.4022\r\n> LYS_48 -8.15017 1.41528 6.79084 0.01325 0.20414 0.29343 0.46807 -4.38348 0 0 0 0 -0.37814 0 -0.0113 3.06003 0.02346 0 -0.71458 0 0.14102 -1.22815\r\n9703,9712c9703,9712\r\n< SER_58 -2.93561 0.33519 2.63697 0.00176 0.00212 0.04254 -0.06513 -0.92863 0 0 0 0 0 0 0.08957 0.9638 -0.37065 0 -0.28969 0 1.15036 0.6326\r\n< GLY_59 -2.6096 0.18965 1.74355 0.00012 0 0 -0.09686 -0.88538 0 0 0 0 0 0 -0.09868 0 -1.51213 0 0.79816 0 1.57357 -0.89761\r\n< SER_60 -3.38934 0.26989 3.54261 0.00226 0.00854 0.05672 0.05177 -1.18167 0 0 0 0 0 0 -0.00119 0.21504 -0.4855 0 -0.28969 0 0.50864 -0.69191\r\n< LYS_61 -8.12528 0.69294 8.08068 0.0106 0.07488 0.20201 -0.3656 -2.64171 0 0 0 0 0 0 0.02577 2.56356 -0.07935 0 -0.71458 0 0.4656 0.18951\r\n< SER_62 -2.78158 0.19229 3.21431 0.00345 0.01146 0.095 0.08538 -1.66032 0 0 0 0 0 0 0.45745 0.57741 0.27658 0 -0.28969 0 1.86498 2.04671\r\n< GLY_63 -2.28162 0.11215 3.40832 0.00016 0 0 0.16471 -0.21079 0 0 0 0 0 0 0.00924 0 -0.95254 0 0.79816 0 2.79631 3.84411\r\n< SER_64 -2.8402 0.13818 3.48151 0.00151 0 0.02304 -0.06688 -1.20481 0 0 0 0 0 0 0.17661 0.60175 0.38433 0 -0.28969 0 1.76656 2.17192\r\n< THR_65 -5.15397 0.26183 3.71531 0.01056 0.13261 0.05684 -0.06977 -1.59597 0 0 0 0 -0.80846 0 0.25888 0.05756 -0.05745 0 1.15175 0 0.58176 -1.45854\r\n< ALA_66 -5.66631 0.63043 2.24112 0.0014 0 0 0.22717 -1.51531 0 0 0 0 0 0 0.3592 0 0.09982 0 1.32468 0 0.08452 -2.21328\r\n< THR_67 -5.24846 0.44131 3.62056 0.00978 0.12048 0.05086 -0.16459 -1.39755 0 0 0 0 0 0 0.17135 0.18396 -0.13922 0 1.15175 0 0.09089 -1.10889\r\n---\r\n> SER_58 -2.93561 0.33519 2.63697 0.00176 0.00212 0.04254 -0.06513 -0.92863 0 0 0 0 0 0 0.08957 0.9638 -0.37065 0 -0.28969 0 1.15036 0.63261\r\n> GLY_59 -2.58641 0.18947 1.71125 0.00012 0 0 -0.098 -0.81336 0 0 0 0 0 0 -0.09868 0 -1.51213 0 0.79816 0 1.57357 -0.83602\r\n> SER_60 -2.88945 0.08565 3.05374 0.00228 0.00948 0.05662 0.05936 -1.24104 0 0 0 0 0 0 -0.00119 0.21635 -0.4855 0 -0.28969 0 0.50864 -0.91475\r\n> LYS_61 -8.16278 0.69327 8.13938 0.0106 0.07488 0.20201 -0.38488 -2.53287 0 0 0 0 0 0 0.02577 2.56356 -0.07935 0 -0.71458 0 0.4656 0.30061\r\n> SER_62 -2.64579 0.19684 3.11921 0.003 0.00568 0.12554 0.05278 -1.57355 0 0 0 0 0 0 0.45745 1.79347 0.27658 0 -0.28969 0 1.86498 3.38648\r\n> GLY_63 -2.50641 0.11215 3.52812 0.00016 0 0 0.209 -0.14024 0 0 0 0 0 0 0.00924 0 -0.95254 0 0.79816 0 2.79631 3.85394\r\n> SER_64 -2.85149 0.13818 3.52078 0.00151 0 0.02304 -0.07752 -1.18831 0 0 0 0 0 0 0.17661 0.60175 0.38433 0 -0.28969 0 1.76656 2.20575\r\n> THR_65 -5.23337 0.26183 3.98622 0.01056 0.13261 0.05684 -0.06715 -1.77938 0 0 0 0 -0.80846 0 0.25888 0.05756 -0.05745 0 1.15175 0 0.58176 -1.44781\r\n> ALA_66 -5.66738 0.63043 2.2418 0.0014 0 0 0.22703 -1.54279 0 0 0 0 0 0 0.3592 0 0.09982 0 1.32468 0 0.08452 -2.24128\r\n> THR_67 -5.24942 0.44131 3.62135 0.00978 0.12048 0.05086 -0.17023 -1.40348 0 0 0 0 0 0 0.17135 0.18396 -0.13922 0 1.15175 0 0.09089 -1.12062\r\n9714c9714\r\n< THR_69 -4.6696 0.25016 3.28811 0.00927 0.11243 0.05322 -0.18204 -1.01097 0 0 0 0 0 0 -0.02359 0.06536 -0.17276 0 1.15175 0 0.13976 -0.98889\r\n---\r\n> THR_69 -4.66961 0.25016 3.2882 0.00927 0.11243 0.05322 -0.18207 -1.011 0 0 0 0 0 0 -0.02359 0.06536 -0.17276 0 1.15175 0 0.13976 -0.98888\r\n10092,10095c10092,10095\r\n< LEU_447 -3.98572 0.50176 1.78789 0.01604 0.51592 0.08878 -0.07002 0.1563 0 0 0 0 0 0 0.15219 0.44792 -0.24704 0 1.66147 0 0.28451 1.31001\r\n< THR_448 -2.33874 0.15763 2.78983 0.00602 0.04614 0.0625 -0.21916 -0.31094 0 0 0 0 -0.46698 0 0.26659 0.07871 0.06266 0 1.15175 0 -0.30127 0.98475\r\n< ASP_449 -4.81719 0.28457 6.16608 0.00486 0.02336 0.3479 -0.42337 -1.43026 0 0 0 -0.29694 0 0 0.03061 3.37174 0.21019 0 -2.14574 0 -0.06927 1.25656\r\n< ASN_450 -5.32965 0.3288 6.24801 0.00706 0.04194 0.61318 -0.3313 -0.79864 0 0 0 -0.29694 -0.699 0 -0.04696 5.7441 -0.08376 0 -1.34026 0 0.198 4.25458\r\n---\r\n> LEU_447 -3.98599 0.50176 1.78789 0.01604 0.51592 0.08878 -0.07002 0.1563 0 0 0 0 0 0 0.15219 0.44792 -0.24704 0 1.66147 0 0.28451 1.30974\r\n> THR_448 -2.51412 0.15763 2.89708 0.00602 0.04614 0.0625 -0.18736 -0.29881 0 0 0 0 -0.46698 0 0.26659 0.07871 0.06266 0 1.15175 0 -0.30127 0.96055\r\n> ASP_449 -4.82368 0.28457 6.16608 0.00486 0.02336 0.3479 -0.42337 -1.43014 0 0 0 -0.29694 0 0 0.03061 3.37174 0.21019 0 -2.14574 0 -0.06927 1.25018\r\n> ASN_450 -5.33069 0.3288 6.24801 0.00706 0.04194 0.61318 -0.3313 -0.79831 0 0 0 -0.29694 -0.699 0 -0.04696 5.7441 -0.08376 0 -1.34026 0 0.198 4.25387\r\n10141c10141\r\n< GLN_496 -6.16029 0.62948 5.3353 0.00647 0.02412 0.18277 -0.28467 -1.48118 0 0 0 0 0 0 0.12702 2.55907 -0.13798 0 -1.45095 0 -0.38177 -1.03261\r\n---\r\n> GLN_496 -6.16016 0.62948 5.3353 0.00647 0.02412 0.18277 -0.28467 -1.48129 0 0 0 0 0 0 0.12702 2.55907 -0.13798 0 -1.45095 0 -0.38177 -1.0326\r\n10143,10150c10143,10150\r\n< HIS_D_498 -5.88318 0.45092 3.41563 0.00489 0.02881 0.42751 -0.28666 -1.06629 0 0 0 -0.45364 0 0 -0.00402 2.14936 -0.35575 0 -0.30065 0 -0.24877 -2.12184\r\n< PHE_499 -7.32885 0.80962 3.58377 0.02265 0.03468 0.28447 -0.22666 0.1252 0.03824 0 0 0 0 0 -0.03326 2.3188 -0.21396 0 1.21829 0 0.23741 0.87041\r\n< PRO_500 -2.54214 0.92804 1.80307 0.0034 0.01059 0.07211 -0.19059 -0.18015 0.09489 0 0 0 0 0 0.41199 0.27665 -0.40039 0 -1.64321 0 0.33436 -1.02138\r\n< ASN_501 -1.55604 0.131 1.51421 0.00621 0.0274 0.32576 -0.04202 -0.10449 0 0 0 0 0 0 -0.08847 3.37572 -0.99151 0 -1.34026 0 -0.37107 0.88645\r\n< LYS_502 -5.58804 1.20238 4.34586 0.00739 0.03143 0.11892 -0.06156 -1.33949 0 0 0 0 0 0 0.07403 1.0764 0.07986 0 -0.71458 0 -0.49114 -1.25854\r\n< ALA_503 -3.64132 0.35359 2.38507 0.00141 0 0 0.20211 -0.86539 0 0 0 0 0 0 0.04218 0 -0.04145 0 1.32468 0 -0.21394 -0.45306\r\n< ILE_504 -7.31422 0.96513 0.7845 0.03131 0.87208 0.0962 -0.19026 -0.4119 0 0 0 0 0 0 0.00144 1.29038 -0.58686 0 2.30374 0 -0.25227 -2.41071\r\n< LYS_505 -7.64093 0.27221 7.38481 0.01333 0.2516 0.21269 -0.30086 -3.48839 0 0 0 0 0 0 0.0316 2.5192 0.15137 0 -0.71458 0 -0.11953 -1.42748\r\n---\r\n> HIS_D_498 -5.8834 0.45092 3.41563 0.00489 0.02881 0.42751 -0.28666 -1.06629 0 0 0 -0.45364 0 0 -0.00402 2.14936 -0.35575 0 -0.30065 0 -0.24877 -2.12206\r\n> PHE_499 -7.39592 0.97977 3.63923 0.02265 0.03468 0.28447 -0.23263 0.15952 0.03824 0 0 0 0 0 -0.03326 2.3188 -0.21396 0 1.21829 0 0.23741 1.05729\r\n> PRO_500 -2.59611 0.99906 1.98256 0.0034 0.01059 0.07211 -0.26427 0.33712 0.09489 0 0 0 0 0 0.41199 0.27665 -0.40039 0 -1.64321 0 0.33436 -0.38127\r\n> ASN_501 -1.78953 0.30536 2.10717 0.00768 0.04081 0.31627 -0.02598 1.1275 0 0 0 0 0 0 -0.08847 1.51274 -0.99151 0 -1.34026 0 -0.37107 0.81071\r\n> LYS_502 -6.53274 73.9806 6.57077 0.00737 0.0337 0.12231 0.30267 -2.82159 0 0 0 0 0 0 0.07403 1.00507 0.07986 0 -0.71458 0 -0.49114 71.6164\r\n> ALA_503 -3.6719 0.35353 2.53124 0.00141 0 0 0.186 -0.92428 0 0 0 0 0 0 0.04218 0 -0.04145 0 1.32468 0 -0.21394 -0.41251\r\n> ILE_504 -7.31359 0.96513 0.78468 0.03131 0.87208 0.0962 -0.19026 -0.41168 0 0 0 0 0 0 0.00144 1.29038 -0.58686 0 2.30374 0 -0.25227 -2.40969\r\n> LYS_505 -6.99469 0.23554 5.47663 0.01333 0.2516 0.21269 -0.2631 -2.6827 0 0 0 0 0 0 0.0316 2.5192 0.15137 0 -0.71458 0 -0.11953 -1.88264\r\n10152c10152\r\n< GLU_507 -5.8444 1.19847 5.59912 0.00579 0.02522 0.21901 -0.37489 -2.61661 0.00921 0 0 0 0 0 0.63122 2.98063 0.04812 0 -2.72453 0 0.11825 -0.72538\r\n---\r\n> GLU_507 -5.84266 1.19847 5.579 0.00579 0.02522 0.21901 -0.36806 -2.6206 0.00921 0 0 0 0 0 0.63122 2.98063 0.04812 0 -2.72453 0 0.11825 -0.74092\r\n10182c10182\r\n< ASN_537 -1.70619 0.04819 1.88686 0.00858 0.06123 0.69367 -0.22739 -0.08664 0 0 0 0 0 0 0.99723 1.83046 -0.56463 0 -1.34026 0 1.45661 3.05773\r\n---\r\n> ASN_537 -1.69476 0.04819 1.8543 0.00858 0.06123 0.69367 -0.22423 -0.08744 0 0 0 0 0 0 0.99723 1.83046 -0.56463 0 -1.34026 0 1.45661 3.03897\r\n10184c10184\r\n< THR_539 -3.50544 0.49098 1.88578 0.00939 0.11336 0.04805 -0.28045 -0.36282 0 0 0 0 0 0 0.06952 0.68869 0.11616 0 1.15175 0 0.30152 0.72646\r\n---\r\n> THR_539 -3.50542 0.49098 1.88578 0.00939 0.11336 0.04805 -0.28045 -0.36282 0 0 0 0 0 0 0.06952 0.68869 0.11616 0 1.15175 0 0.30152 0.72649\r\n10186c10186\r\n< ASN_541 -2.24537 0.08991 2.07048 0.00473 0.01008 0.2385 -0.34846 -0.056 0 0 0 0 0 0 1.03081 1.74074 0.46501 0 -1.34026 0 0.36929 2.02945\r\n---\r\n> ASN_541 -2.24308 0.08991 2.05083 0.00473 0.01008 0.2385 -0.34004 -0.03035 0 0 0 0 0 0 1.03081 1.74074 0.46501 0 -1.34026 0 0.36929 2.04617\r\n10213c10213\r\n< ARG_568 -8.13913 0.45531 6.24584 0.01724 0.21307 0.5072 -0.17255 -2.90732 0 0 0 0 -0.60128 0 -0.00419 2.69535 -0.10072 0 -0.09474 0 0.11111 -1.77482\r\n---\r\n> ARG_568 -8.37435 0.45531 6.2979 0.01724 0.21307 0.5072 -0.04156 -2.80198 0 0 0 0 -0.60128 0 -0.00419 2.69535 -0.10072 0 -0.09474 0 0.11111 -1.72164\r\n10215,10224c10215,10224\r\n< GLY_570 -2.61314 0.28117 2.9728 0.00011 0 0 0.14091 0.43327 0 0 0 -0.18992 0 0 0.52717 0 -0.94607 0 0.79816 0 -0.07147 1.33299\r\n< GLY_571 -3.19196 0.48739 2.45256 9e-05 0 0 -0.01427 -0.31739 0 0 0 -0.53241 0 0 0.16439 0 -1.51463 0 0.79816 0 0.16185 -1.50622\r\n< ASN:N-glycosylated_572 -3.72848 1.5634 4.05657 0.0066 0.04254 0.31946 -0.46176 0.72086 0 0 0 -0.22304 0 0 0.3185 0 -0.9714 0 -1.34026 0 0.16869 0.47169\r\n< ASP_573 -3.08452 0.12659 4.55765 0.00481 0.0177 0.9547 -0.22719 -0.11655 0 0 0 0 0 0 1.11121 5.59918 -0.15644 0 -2.14574 0 -0.02605 6.61533\r\n< ASP_574 -3.19622 0.24975 4.30656 0.00565 0.03303 0.35659 -0.38323 1.55299 0 0 0 0 0 0 0.86767 2.45341 -0.36374 0 -2.14574 0 -0.28895 3.44777\r\n< ASN:N-glycosylated_575 -5.34849 8.01531 6.77964 0.18567 4.71793 0.84989 -0.34749 -0.29183 0 0 0 -0.22178 0 0 0.26842 0 0.03087 0 -1.34026 0 -0.38184 12.916\r\n< ASP_576 -4.89828 1.02047 5.79076 0.00559 0.0203 0.35592 -0.08985 -0.89417 0 0 0 0 0 0 -0.05556 2.20091 -0.48023 0 -2.14574 0 -0.30852 0.52162\r\n< THR_577 -6.13334 6.36026 5.8024 0.01304 0.38182 0.07552 -0.17244 -0.85799 0 0 0 0 0 0 -0.00419 0.41899 0.34036 0 1.15175 0 0.93074 8.30693\r\n< GLU_578 -6.15245 0.32015 6.10236 0.00828 0.08036 0.60441 0.18468 -2.81384 0 0 0 0 -0.60128 0 -0.03716 3.96373 0.1316 0 -2.72453 0 1.36955 0.43586\r\n< THR_579 -5.10113 0.10336 3.93659 0.00869 0.10158 0.05618 -0.32418 -1.0899 0 0 0 0 0 0 -0.02649 0.08957 0.03835 0 1.15175 0 0.30325 -0.75238\r\n---\r\n> GLY_570 -2.62876 0.28117 2.97098 0.00011 0 0 0.1395 0.44416 0 0 0 -0.18992 0 0 0.52717 0 -0.94607 0 0.79816 0 -0.07147 1.32504\r\n> GLY_571 -3.61359 7.15837 3.00293 9e-05 0 0 -0.1657 0.29147 0 0 0 -0.53241 0 0 0.16439 0 -1.51463 0 0.79816 0 0.16185 5.75092\r\n> ASN:N-glycosylated_572 -4.74391 43.9545 5.1492 0.01572 0.11073 0.41947 -0.41028 1.08886 0 0 0 0 0 0 0.3185 0 -0.9714 0 -1.34026 0 0.16869 43.7598\r\n> ASP_573 -2.83812 0.12659 4.04463 0.00481 0.0177 0.9547 -0.33407 -0.82638 0 0 0 0 0 0 1.11121 5.59918 -0.15644 0 -2.14574 0 -0.02605 5.53199\r\n> ASP_574 -3.85344 6.52521 4.86422 0.00503 0.02731 0.34474 -0.12715 1.25007 0 0 0 0 0 0 0.86767 2.73477 -0.36374 0 -2.14574 0 -0.28895 9.84002\r\n> ASN:N-glycosylated_575 -5.34528 22.29 5.93161 0.01341 0.15556 0.31453 -0.30129 -0.16882 0 0 0 0 0 0 0.26842 0 0.03087 0 -1.34026 0 -0.38184 21.4669\r\n> ASP_576 -5.32902 73.4898 7.47046 0.00767 0.06704 0.83058 0.60084 -1.47837 0 0 0 0 0 0 -0.05556 2.23779 -0.48023 0 -2.14574 0 -0.30852 74.9067\r\n> THR_577 -4.32215 0.52461 3.21625 0.01304 0.38182 0.07552 -0.2861 -0.45753 0 0 0 0 0 0 -0.00419 0.41899 0.34036 0 1.15175 0 0.93074 1.98312\r\n> GLU_578 -6.15638 0.31844 6.11195 0.00828 0.08036 0.60441 0.1648 -2.7418 0 0 0 0 -0.60128 0 -0.03716 3.96373 0.1316 0 -2.72453 0 1.36955 0.49197\r\n> THR_579 -5.08371 0.10336 3.87269 0.00869 0.10158 0.05618 -0.31444 -1.10539 0 0 0 0 0 0 -0.02649 0.08957 0.03835 0 1.15175 0 0.30325 -0.80461\r\n10230,10243c10230,10243\r\n< ->4)-beta-D-Glcp:2-AcNH_585 -5.20577 2.12083 7.22773 0.02616 0.19869 0.91114 -0.20237 -0.50147 0 0 0 -0.22178 -0.26211 0 0 0 0 0 0 0.04414 0 4.13519\r\n< ->4)-beta-D-Glcp:2-AcNH_586 -4.10393 1.04517 6.24408 0.03248 0.33491 0.88753 -0.33814 0.22778 0 0 0 0 -0.26211 0 0 0 0 0 0 0.03375 0 4.10151\r\n< ->3)-beta-D-Manp:->6)-branch_587 -3.57129 2.74821 4.82742 0.01626 0.11779 0.50025 -0.25682 0.3462 0 0 0 0 0 0 0 0 0 0 0 0.23182 0 4.95984\r\n< ->4)-alpha-D-Manp:non-reducing_end_588 -1.24854 1.33335 1.66227 0.01306 0.05171 0.38882 -0.09811 -0.15521 0 0 0 0 0 0 0 0 0 0 0 1.30791 0 3.25527\r\n< ->3)-alpha-D-Manp:->6)-branch_589 -4.3108 12.9357 6.04218 0.01399 0.05772 0.46464 -0.37214 0.40587 0 0 0 0 0 0 0 0 0 0 0 7.48942 0 22.7266\r\n< ->4)-alpha-D-Manp:non-reducing_end_590 -1.88742 11.5324 2.90702 0.01284 0.04141 0.51872 -0.00798 0.16836 0 0 0 0 0 0 0 0 0 0 0 2.4268 0 15.7121\r\n< ->4)-alpha-D-Manp:non-reducing_end_591 -1.25165 0.57408 1.40549 0.01306 0.05171 0.38882 -0.19619 -0.15832 0 0 0 0 0 0 0 0 0 0 0 3.58633 0 4.41333\r\n< ->4)-beta-D-Glcp:2-AcNH_592 -4.40738 7.40784 4.98188 0.03305 0.34277 1.00665 -0.22538 0.11467 0 0 0 -0.22304 0 0 0 0 0 0 0 1.09273 0 10.1238\r\n< ->4)-beta-D-Glcp:2-AcNH_593 -4.41179 6.96436 5.88168 0.03208 0.32035 1.01953 -0.12545 -0.08651 0 0 0 0 0 0 0 0 0 0 0 3.74107 0 13.3353\r\n< ->3)-beta-D-Manp:->6)-branch_594 -4.00729 2.21201 5.27582 0.01518 0.10901 0.60939 -0.39853 -0.33212 0 0 0 0 0 0 0 0 0 0 0 0.17094 0 3.65442\r\n< ->4)-alpha-D-Manp:non-reducing_end_595 -1.62618 0.92793 2.07783 0.01282 0.04141 0.51872 -0.17809 -0.14713 0 0 0 0 0 0 0 0 0 0 0 0.12692 0 1.75423\r\n< ->3)-alpha-D-Manp:->6)-branch_596 -3.42252 2.15327 4.1083 0.01608 0.15734 0.37105 -0.47305 -0.05885 0 0 0 0 0 0 0 0 0 0 0 0.52006 0 3.37168\r\n< ->4)-alpha-D-Manp:non-reducing_end_597 -1.378 0.83209 1.68816 0.01306 0.05171 0.38882 -0.20242 -0.20793 0 0 0 0 0 0 0 0 0 0 0 1.80112 0 2.9866\r\n< ->4)-alpha-D-Manp:non-reducing_end_598 -1.35332 0.62188 1.54887 0.01365 0.05957 0.61565 -0.1841 0.05334 0 0 0 0 0 0 0 0 0 0 0 4.12725 0 5.50278\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_585 -6.22471 60.4165 7.7483 0.03417 0.31275 1.15258 0.02525 -0.69055 0 0 0 0 -0.07643 0 0 0 0 0 0 1.7149 0 64.4128\r\n> ->4)-beta-D-Glcp:2-AcNH_586 -6.25476 49.0275 8.81126 0.06243 2.04715 0.7694 -0.09269 0.46861 0 0 0 0 -0.07643 0 0 0 0 0 0 3.95267 0 58.7151\r\n> ->3)-beta-D-Manp:->6)-branch_587 -9.27962 512.829 13.4284 0.01391 0.05626 0.40141 -0.55727 1.31077 0 0 0 0 0 0 0 0 0 0 0 2.92263 0 521.125\r\n> ->4)-alpha-D-Manp:non-reducing_end_588 -6.37897 523.654 9.46664 0.01484 0.16995 0.37922 -0.41195 0.47715 0 0 0 0 0 0 0 0 0 0 0 5.53813 0 532.909\r\n> ->3)-alpha-D-Manp:->6)-branch_589 -7.11219 135.104 9.59524 0.01423 0.12492 0.43378 -0.72271 0.27471 0 0 0 0 0 0 0 0 0 0 0 4.61186 0 142.324\r\n> ->4)-alpha-D-Manp:non-reducing_end_590 -1.26003 1.46018 1.64506 0.01404 0.12861 0.38875 -0.11064 -0.11692 0 0 0 0 0 0 0 0 0 0 0 0.73524 0 2.88429\r\n> ->4)-alpha-D-Manp:non-reducing_end_591 -3.31911 148.361 4.19018 0.01265 0.03714 0.51886 -0.31488 -0.22667 0 0 0 0 0 0 0 0 0 0 0 7.42941 0 156.689\r\n> ->4)-beta-D-Glcp:2-AcNH_592 -5.39374 2.63713 5.74752 0.02858 0.25325 1.05374 -0.21804 0.25218 0 0 0 0 0 0 0 0 0 0 0 0.01999 0 4.38061\r\n> ->4)-beta-D-Glcp:2-AcNH_593 -3.28555 1.86272 3.95589 0.03249 0.33556 0.89704 -0.26625 0.17802 0 0 0 0 0 0 0 0 0 0 0 1.04411 0 4.75403\r\n> ->3)-beta-D-Manp:->6)-branch_594 -3.5848 2.39411 4.24563 0.01408 0.04818 0.5531 -0.35024 -0.03903 0 0 0 0 0 0 0 0 0 0 0 1.92466 0 5.20568\r\n> ->4)-alpha-D-Manp:non-reducing_end_595 -1.25032 1.18112 1.50726 0.01307 0.05177 0.38873 -0.1479 0.18548 0 0 0 0 0 0 0 0 0 0 0 1.51128 0 3.44049\r\n> ->3)-alpha-D-Manp:->6)-branch_596 -3.66515 1.88534 4.43815 0.01367 0.06499 0.59658 -0.40482 -0.2558 0 0 0 0 0 0 0 0 0 0 0 0.22216 0 2.89512\r\n> ->4)-alpha-D-Manp:non-reducing_end_597 -1.42824 0.97789 1.87162 0.01284 0.04139 0.51837 -0.13642 -0.1049 0 0 0 0 0 0 0 0 0 0 0 0.64554 0 2.39808\r\n> ->4)-alpha-D-Manp:non-reducing_end_598 -1.22441 0.43818 1.44327 0.01266 0.03719 0.51779 -0.167 -0.11726 0 0 0 0 0 0 0 0 0 0 0 0.37585 0 1.31626\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/simple_glycosylation/multiple_score.sc /home/benchmark/working_dir/master:61997/simple_glycosylation/multiple_score.sc\r\n3c3\r\n< SCORE: -431.443 -3.384 -3053.669 795.861 -605.286 6.398 98.347 106.908 460.952 1803.438 -51.607 -213.524 -54.666 -53.188 -53.835 76.239 -114.027 2.838 171.993 221.539 26.700 0.528 multiple_pareto_4JAN_CH103_GP120_renum_0001_0001\r\n---\r\n> SCORE: 1216.541 -3.384 -3074.013 795.463 -601.985 6.268 95.678 106.939 2095.634 1828.987 -50.717 -213.524 -54.295 -53.188 -53.081 76.239 -114.027 2.838 171.993 221.539 32.648 0.528 multiple_pareto_4JAN_CH103_GP120_renum_0001_0001\r\n", "state": "failed" }, "simple_grafting_movers": { "log": "", "state": "passed" }, "simple_hbondstoatom": { "log": "", "state": "passed" }, "simple_metric_cache": { "log": "", "state": "passed" }, "simple_metric_features": { "log": "", "state": "passed" }, "simple_metric_filter": { "log": "", "state": "passed" }, "simple_metrics": { "log": "", "state": "passed" }, "simple_metrics_in_protocols": { "log": "", "state": "passed" }, "simple_metrics_per_residue": { "log": "Brief Diff:\nFiles /home/benchmark/working_dir/master:61996/simple_metrics_per_residue/3gml_0001.pdb and /home/benchmark/working_dir/master:61997/simple_metrics_per_residue/3gml_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/simple_metrics_per_residue/log and /home/benchmark/working_dir/master:61997/simple_metrics_per_residue/log differ\r\nFiles /home/benchmark/working_dir/master:61996/simple_metrics_per_residue/per_res_score.sc and /home/benchmark/working_dir/master:61997/simple_metrics_per_residue/per_res_score.sc differ\r\nFiles /home/benchmark/working_dir/master:61996/simple_metrics_per_residue/per_res_two_glycans_0001.pdb and /home/benchmark/working_dir/master:61997/simple_metrics_per_residue/per_res_two_glycans_0001.pdb differ\r\nFiles /home/benchmark/working_dir/master:61996/simple_metrics_per_residue/score.sc and /home/benchmark/working_dir/master:61997/simple_metrics_per_residue/score.sc differ\r\n\n\nFull Diff:\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/simple_metrics_per_residue/3gml_0001.pdb /home/benchmark/working_dir/master:61997/simple_metrics_per_residue/3gml_0001.pdb\r\n5,7c5,7\r\n< LINK ND2 ASN A 20 C1 NAG A 288 1.52 \r\n< LINK ND2 ASN A 42 C1 NAG A 289 1.52 \r\n< LINK ND2 ASN A 165 C1 NAG A 294 1.49 \r\n---\r\n> LINK ND2 ASN A 20 C1 NAG A 288 1.49 \r\n> LINK ND2 ASN A 42 C1 NAG A 289 1.48 \r\n> LINK ND2 ASN A 165 C1 NAG A 294 1.46 \r\n231,234c231,234\r\n< ATOM 214 CB ASN A 20 2.858 6.007 -2.200 1.00 33.59 C \r\n< ATOM 215 CG ASN A 20 1.428 6.407 -2.132 1.00 37.66 C \r\n< ATOM 216 OD1 ASN A 20 0.935 6.798 -1.056 1.00 33.34 O \r\n< ATOM 217 ND2 ASN A 20 0.749 6.311 -3.265 1.00 44.15 N \r\n---\r\n> ATOM 214 CB ASN A 20 2.852 6.006 -2.201 1.00 33.59 C \r\n> ATOM 215 CG ASN A 20 1.419 6.416 -2.115 1.00 37.66 C \r\n> ATOM 216 OD1 ASN A 20 0.941 6.805 -1.034 1.00 33.34 O \r\n> ATOM 217 ND2 ASN A 20 0.730 6.336 -3.244 1.00 44.15 N \r\n237,239c237,239\r\n< ATOM 220 1HB ASN A 20 3.474 6.856 -1.899 1.00 40.31 H \r\n< ATOM 221 2HB ASN A 20 3.111 5.775 -3.235 1.00 40.31 H \r\n< ATOM 222 1HD2 ASN A 20 -0.190 6.521 -3.322 1.00 52.98 H \r\n---\r\n> ATOM 220 1HB ASN A 20 3.478 6.851 -1.914 1.00 40.31 H \r\n> ATOM 221 2HB ASN A 20 3.088 5.766 -3.238 1.00 40.31 H \r\n> ATOM 222 2HD2 ASN A 20 1.199 6.011 -4.069 1.00 52.98 H \r\n595,598c595,598\r\n< ATOM 578 CB ASN A 42 -8.579 -1.728 5.190 1.00 18.34 C \r\n< ATOM 579 CG ASN A 42 -7.599 -0.753 5.707 1.00 20.80 C \r\n< ATOM 580 OD1 ASN A 42 -6.527 -1.134 6.180 1.00 18.91 O \r\n< ATOM 581 ND2 ASN A 42 -7.945 0.507 5.626 1.00 18.43 N \r\n---\r\n> ATOM 578 CB ASN A 42 -8.579 -1.725 5.191 1.00 18.34 C \r\n> ATOM 579 CG ASN A 42 -7.583 -0.747 5.703 1.00 20.80 C \r\n> ATOM 580 OD1 ASN A 42 -6.521 -1.138 6.188 1.00 18.91 O \r\n> ATOM 581 ND2 ASN A 42 -7.901 0.520 5.594 1.00 18.43 N \r\n601,603c601,603\r\n< ATOM 584 1HB ASN A 42 -8.062 -2.522 4.652 1.00 22.01 H \r\n< ATOM 585 2HB ASN A 42 -9.227 -1.219 4.481 1.00 22.01 H \r\n< ATOM 586 1HD2 ASN A 42 -7.360 1.190 5.988 1.00 22.12 H \r\n---\r\n> ATOM 584 1HB ASN A 42 -8.067 -2.522 4.651 1.00 22.01 H \r\n> ATOM 585 2HB ASN A 42 -9.228 -1.216 4.484 1.00 22.01 H \r\n> ATOM 586 2HD2 ASN A 42 -8.774 0.785 5.188 1.00 22.12 H \r\n2542,2545c2542,2545\r\n< ATOM 2525 CB ASN A 165 2.046 -23.320 20.956 1.00 17.62 C \r\n< ATOM 2526 CG ASN A 165 3.360 -23.293 20.353 1.00 18.44 C \r\n< ATOM 2527 OD1 ASN A 165 3.539 -22.979 19.171 1.00 19.90 O \r\n< ATOM 2528 ND2 ASN A 165 4.315 -23.630 21.156 1.00 17.54 N \r\n---\r\n> ATOM 2525 CB ASN A 165 2.048 -23.331 20.955 1.00 17.62 C \r\n> ATOM 2526 CG ASN A 165 3.368 -23.271 20.357 1.00 18.44 C \r\n> ATOM 2527 OD1 ASN A 165 3.543 -22.948 19.174 1.00 19.90 O \r\n> ATOM 2528 ND2 ASN A 165 4.334 -23.584 21.164 1.00 17.54 N \r\n2548,2550c2548,2550\r\n< ATOM 2531 1HB ASN A 165 1.946 -22.467 21.627 1.00 21.14 H \r\n< ATOM 2532 2HB ASN A 165 1.973 -24.213 21.573 1.00 21.14 H \r\n< ATOM 2533 1HD2 ASN A 165 5.236 -23.657 20.849 1.00 21.05 H \r\n---\r\n> ATOM 2531 1HB ASN A 165 1.937 -22.495 21.648 1.00 21.14 H \r\n> ATOM 2532 2HB ASN A 165 1.985 -24.242 21.551 1.00 21.14 H \r\n> ATOM 2533 2HD2 ASN A 165 4.114 -23.839 22.113 1.00 21.05 H \r\n4238,4265c4238,4265\r\n< HETATM 4221 C1 NAG A 288 -0.745 6.591 -3.351 1.00 57.18 C \r\n< HETATM 4222 C2 NAG A 288 -1.067 8.059 -3.811 1.00 65.55 C \r\n< HETATM 4223 C3 NAG A 288 -2.587 8.202 -3.847 1.00 64.68 C \r\n< HETATM 4224 O3 NAG A 288 -2.935 9.502 -4.302 1.00 67.44 O \r\n< HETATM 4225 C4 NAG A 288 -3.166 7.158 -4.795 1.00 64.24 C \r\n< HETATM 4226 C5 NAG A 288 -2.779 5.773 -4.276 1.00 62.98 C \r\n< HETATM 4227 O5 NAG A 288 -1.338 5.651 -4.259 1.00 60.04 O \r\n< HETATM 4228 O4 NAG A 288 -4.576 7.304 -4.854 1.00 65.95 O \r\n< HETATM 4229 C6 NAG A 288 -3.349 4.643 -5.100 1.00 62.37 C \r\n< HETATM 4230 O6 NAG A 288 -2.365 4.105 -5.972 1.00 64.31 O \r\n< HETATM 4231 N2 NAG A 288 -0.570 8.984 -2.808 1.00 69.85 N \r\n< HETATM 4232 C7 NAG A 288 0.432 9.762 -3.120 1.00 72.75 C \r\n< HETATM 4233 C8 NAG A 288 0.995 10.702 -2.099 1.00 73.13 C \r\n< HETATM 4234 O7 NAG A 288 0.901 9.710 -4.260 1.00 74.72 O \r\n< HETATM 4235 H1 NAG A 288 -1.209 6.447 -2.353 1.00 68.62 H \r\n< HETATM 4236 H2 NAG A 288 -0.627 8.253 -4.802 1.00 78.66 H \r\n< HETATM 4237 H3 NAG A 288 -2.979 8.054 -2.833 1.00 77.62 H \r\n< HETATM 4238 HO3 NAG A 288 -3.840 9.726 -3.984 1.00 80.93 H \r\n< HETATM 4239 H4 NAG A 288 -2.739 7.323 -5.796 1.00 77.09 H \r\n< HETATM 4240 H5 NAG A 288 -3.144 5.670 -3.245 1.00 75.58 H \r\n< HETATM 4241 HO4 NAG A 288 -5.000 6.426 -4.832 1.00 79.14 H \r\n< HETATM 4242 1H6 NAG A 288 -4.192 5.019 -5.697 1.00 74.84 H \r\n< HETATM 4243 2H6 NAG A 288 -3.692 3.850 -4.417 1.00 74.84 H \r\n< HETATM 4244 HO6 NAG A 288 -2.770 3.942 -6.855 1.00 77.17 H \r\n< HETATM 4245 HN2 NAG A 288 -0.861 8.896 -1.868 1.00 83.82 H \r\n< HETATM 4246 H81 NAG A 288 0.319 10.754 -1.237 1.00 87.76 H \r\n< HETATM 4247 H82 NAG A 288 1.057 11.714 -2.522 1.00 87.76 H \r\n< HETATM 4248 H83 NAG A 288 2.009 10.379 -1.823 1.00 87.76 H \r\n---\r\n> HETATM 4221 C1 NAG A 288 -0.735 6.590 -3.332 1.00 57.18 C \r\n> HETATM 4222 C2 NAG A 288 -1.065 8.038 -3.788 1.00 65.55 C \r\n> HETATM 4223 C3 NAG A 288 -2.584 8.161 -3.860 1.00 64.68 C \r\n> HETATM 4224 O3 NAG A 288 -2.944 9.465 -4.317 1.00 67.44 O \r\n> HETATM 4225 C4 NAG A 288 -3.122 7.115 -4.831 1.00 64.24 C \r\n> HETATM 4226 C5 NAG A 288 -2.723 5.738 -4.307 1.00 62.98 C \r\n> HETATM 4227 O5 NAG A 288 -1.285 5.642 -4.251 1.00 60.04 O \r\n> HETATM 4228 O4 NAG A 288 -4.533 7.230 -4.920 1.00 65.95 O \r\n> HETATM 4229 C6 NAG A 288 -3.248 4.597 -5.143 1.00 62.37 C \r\n> HETATM 4230 O6 NAG A 288 -2.244 4.122 -6.029 1.00 64.31 O \r\n> HETATM 4231 N2 NAG A 288 -0.609 8.956 -2.765 1.00 69.85 N \r\n> HETATM 4232 C7 NAG A 288 0.400 9.741 -3.033 1.00 72.75 C \r\n> HETATM 4233 C8 NAG A 288 0.911 10.674 -1.984 1.00 73.13 C \r\n> HETATM 4234 O7 NAG A 288 0.918 9.702 -4.151 1.00 74.72 O \r\n> HETATM 4235 H1 NAG A 288 -1.187 6.429 -2.359 1.00 68.62 H \r\n> HETATM 4236 H2 NAG A 288 -0.600 8.249 -4.761 1.00 78.66 H \r\n> HETATM 4237 H3 NAG A 288 -2.993 8.004 -2.855 1.00 77.62 H \r\n> HETATM 4238 HO3 NAG A 288 -3.573 9.866 -3.689 1.00 80.93 H \r\n> HETATM 4239 H4 NAG A 288 -2.678 7.292 -5.821 1.00 77.09 H \r\n> HETATM 4240 H5 NAG A 288 -3.117 5.626 -3.286 1.00 75.58 H \r\n> HETATM 4241 HO4 NAG A 288 -4.946 6.379 -4.667 1.00 79.14 H \r\n> HETATM 4242 1H6 NAG A 288 -4.114 4.940 -5.724 1.00 74.84 H \r\n> HETATM 4243 2H6 NAG A 288 -3.543 3.775 -4.472 1.00 74.84 H \r\n> HETATM 4244 HO6 NAG A 288 -2.662 3.860 -6.880 1.00 77.17 H \r\n> HETATM 4245 HN2 NAG A 288 -0.927 8.851 -1.831 1.00 83.82 H \r\n> HETATM 4246 H81 NAG A 288 0.122 10.849 -1.241 1.00 87.76 H \r\n> HETATM 4247 H82 NAG A 288 1.154 11.645 -2.435 1.00 87.76 H \r\n> HETATM 4248 H83 NAG A 288 1.824 10.259 -1.540 1.00 87.76 H \r\n4267,4384c4267,4384\r\n< HETATM 4250 C1 NAG A 289 -7.039 1.569 6.218 1.00 31.65 C \r\n< HETATM 4251 C2 NAG A 289 -7.155 2.935 5.472 1.00 37.12 C \r\n< HETATM 4252 C3 NAG A 289 -6.193 3.888 6.176 1.00 39.14 C \r\n< HETATM 4253 C4 NAG A 289 -6.584 3.982 7.650 1.00 41.87 C \r\n< HETATM 4254 O4 NAG A 289 -5.655 4.800 8.346 1.00 48.85 O \r\n< HETATM 4255 C5 NAG A 289 -6.490 2.599 8.272 1.00 42.18 C \r\n< HETATM 4256 O5 NAG A 289 -7.376 1.707 7.597 1.00 34.16 O \r\n< HETATM 4257 O3 NAG A 289 -6.243 5.174 5.560 1.00 41.05 O \r\n< HETATM 4258 C6 NAG A 289 -6.848 2.589 9.739 1.00 44.30 C \r\n< HETATM 4259 O6 NAG A 289 -8.087 3.228 9.977 1.00 47.47 O \r\n< HETATM 4260 N2 NAG A 289 -6.694 2.747 4.112 1.00 36.18 N \r\n< HETATM 4261 C7 NAG A 289 -7.506 2.947 3.105 1.00 41.19 C \r\n< HETATM 4262 C8 NAG A 289 -7.018 2.755 1.713 1.00 41.22 C \r\n< HETATM 4263 O7 NAG A 289 -8.666 3.300 3.312 1.00 44.12 O \r\n< HETATM 4264 H1 NAG A 289 -5.964 1.249 6.142 1.00 37.98 H \r\n< HETATM 4265 H2 NAG A 289 -8.189 3.308 5.510 1.00 44.54 H \r\n< HETATM 4266 H3 NAG A 289 -5.173 3.490 6.079 1.00 46.97 H \r\n< HETATM 4267 H4 NAG A 289 -7.616 4.363 7.718 1.00 50.24 H \r\n< HETATM 4268 H5 NAG A 289 -5.462 2.233 8.157 1.00 50.62 H \r\n< HETATM 4269 HO3 NAG A 289 -6.377 5.860 6.259 1.00 49.26 H \r\n< HETATM 4270 1H6 NAG A 289 -6.062 3.112 10.305 1.00 53.16 H \r\n< HETATM 4271 2H6 NAG A 289 -6.916 1.543 10.079 1.00 53.16 H \r\n< HETATM 4272 HO6 NAG A 289 -8.153 3.478 10.924 1.00 56.96 H \r\n< HETATM 4273 HN2 NAG A 289 -5.782 2.376 3.943 1.00 43.42 H \r\n< HETATM 4274 H81 NAG A 289 -5.921 2.674 1.717 1.00 49.46 H \r\n< HETATM 4275 H82 NAG A 289 -7.279 3.632 1.108 1.00 49.46 H \r\n< HETATM 4276 H83 NAG A 289 -7.505 1.876 1.273 1.00 49.46 H \r\n< HETATM 4277 C1 NAG A 290 -6.276 6.038 8.857 1.00 56.44 C \r\n< HETATM 4278 C2 NAG A 290 -5.301 6.730 9.832 1.00 58.27 C \r\n< HETATM 4279 C3 NAG A 290 -5.999 7.974 10.355 1.00 60.62 C \r\n< HETATM 4280 C4 NAG A 290 -6.360 8.857 9.160 1.00 61.87 C \r\n< HETATM 4281 O4 NAG A 290 -6.968 10.051 9.640 1.00 64.14 O \r\n< HETATM 4282 C5 NAG A 290 -7.327 8.063 8.260 1.00 60.76 C \r\n< HETATM 4283 O5 NAG A 290 -6.662 6.877 7.783 1.00 59.93 O \r\n< HETATM 4284 O3 NAG A 290 -5.135 8.661 11.254 1.00 61.84 O \r\n< HETATM 4285 C6 NAG A 290 -7.837 8.811 7.048 1.00 59.63 C \r\n< HETATM 4286 O6 NAG A 290 -6.780 9.179 6.175 1.00 60.49 O \r\n< HETATM 4287 N2 NAG A 290 -5.082 5.855 10.972 1.00 57.51 N \r\n< HETATM 4288 C7 NAG A 290 -4.015 5.092 11.016 1.00 58.51 C \r\n< HETATM 4289 C8 NAG A 290 -2.991 5.080 9.926 1.00 57.05 C \r\n< HETATM 4290 O7 NAG A 290 -3.877 4.366 12.005 1.00 53.11 O \r\n< HETATM 4291 H1 NAG A 290 -7.135 5.685 9.445 1.00 67.73 H \r\n< HETATM 4292 H2 NAG A 290 -4.366 6.988 9.321 1.00 69.92 H \r\n< HETATM 4293 H3 NAG A 290 -6.910 7.668 10.889 1.00 72.74 H \r\n< HETATM 4294 H4 NAG A 290 -5.428 9.067 8.613 1.00 74.24 H \r\n< HETATM 4295 H5 NAG A 290 -8.191 7.760 8.867 1.00 72.91 H \r\n< HETATM 4296 HO3 NAG A 290 -5.545 9.507 11.526 1.00 74.21 H \r\n< HETATM 4297 1H6 NAG A 290 -8.376 9.714 7.371 1.00 71.56 H \r\n< HETATM 4298 2H6 NAG A 290 -8.523 8.152 6.499 1.00 71.56 H \r\n< HETATM 4299 HO6 NAG A 290 -6.793 8.606 5.389 1.00 72.59 H \r\n< HETATM 4300 HN2 NAG A 290 -5.729 5.853 11.721 1.00 69.01 H \r\n< HETATM 4301 H81 NAG A 290 -3.012 6.034 9.381 1.00 68.46 H \r\n< HETATM 4302 H82 NAG A 290 -3.234 4.289 9.200 1.00 68.46 H \r\n< HETATM 4303 H83 NAG A 290 -2.003 4.859 10.353 1.00 68.46 H \r\n< HETATM 4304 C1 BMA A 291 -6.408 11.267 8.981 1.00 62.77 C \r\n< HETATM 4305 C2 BMA A 291 -7.476 12.370 9.019 1.00 60.71 C \r\n< HETATM 4306 C3 BMA A 291 -6.926 13.556 8.248 1.00 60.82 C \r\n< HETATM 4307 O3 BMA A 291 -7.867 14.631 8.363 1.00 56.48 O \r\n< HETATM 4308 C4 BMA A 291 -5.599 13.979 8.884 1.00 63.78 C \r\n< HETATM 4309 C5 BMA A 291 -4.633 12.799 8.811 1.00 65.15 C \r\n< HETATM 4310 O5 BMA A 291 -5.166 11.675 9.560 1.00 64.52 O \r\n< HETATM 4311 O2 BMA A 291 -7.800 12.724 10.354 1.00 60.03 O \r\n< HETATM 4312 O4 BMA A 291 -5.042 15.079 8.186 1.00 65.56 O \r\n< HETATM 4313 C6 BMA A 291 -3.262 13.161 9.320 1.00 66.41 C \r\n< HETATM 4314 O6 BMA A 291 -2.316 12.148 9.000 1.00 70.19 O \r\n< HETATM 4315 H1 BMA A 291 -6.288 10.974 7.932 1.00 75.32 H \r\n< HETATM 4316 H2 BMA A 291 -8.373 11.990 8.509 1.00 72.85 H \r\n< HETATM 4317 H3 BMA A 291 -6.775 13.248 7.204 1.00 72.98 H \r\n< HETATM 4318 H4 BMA A 291 -5.782 14.257 9.932 1.00 76.54 H \r\n< HETATM 4319 H5 BMA A 291 -4.546 12.501 7.757 1.00 78.18 H \r\n< HETATM 4320 HO2 BMA A 291 -8.237 11.958 10.791 1.00 72.04 H \r\n< HETATM 4321 HO4 BMA A 291 -4.559 14.749 7.391 1.00 78.67 H \r\n< HETATM 4322 1H6 BMA A 291 -3.302 13.287 10.411 1.00 79.69 H \r\n< HETATM 4323 2H6 BMA A 291 -2.949 14.101 8.843 1.00 79.69 H \r\n< HETATM 4324 HO6 BMA A 291 -1.411 12.509 9.096 1.00 84.23 H \r\n< HETATM 4325 C1 MAN A 292 -8.452 15.028 7.049 1.00 53.34 C \r\n< HETATM 4326 C2 MAN A 292 -9.179 16.386 7.217 1.00 50.49 C \r\n< HETATM 4327 O2 MAN A 292 -9.661 16.859 5.955 1.00 56.75 O \r\n< HETATM 4328 C3 MAN A 292 -10.373 16.169 8.140 1.00 45.57 C \r\n< HETATM 4329 C4 MAN A 292 -11.271 15.107 7.508 1.00 41.60 C \r\n< HETATM 4330 C5 MAN A 292 -10.490 13.809 7.347 1.00 44.28 C \r\n< HETATM 4331 O5 MAN A 292 -9.329 14.027 6.504 1.00 49.38 O \r\n< HETATM 4332 O3 MAN A 292 -11.106 17.384 8.282 1.00 39.84 O \r\n< HETATM 4333 O4 MAN A 292 -12.376 14.887 8.352 1.00 38.96 O \r\n< HETATM 4334 C6 MAN A 292 -11.364 12.762 6.696 1.00 42.38 C \r\n< HETATM 4335 O6 MAN A 292 -10.704 11.511 6.614 1.00 38.32 O \r\n< HETATM 4336 H1 MAN A 292 -7.566 15.199 6.423 1.00 64.01 H \r\n< HETATM 4337 H2 MAN A 292 -8.482 17.097 7.684 1.00 60.59 H \r\n< HETATM 4338 H3 MAN A 292 -10.017 15.845 9.130 1.00 54.68 H \r\n< HETATM 4339 H4 MAN A 292 -11.615 15.469 6.528 1.00 49.92 H \r\n< HETATM 4340 H5 MAN A 292 -10.182 13.456 8.338 1.00 53.14 H \r\n< HETATM 4341 HO3 MAN A 292 -12.000 17.272 7.886 1.00 47.81 H \r\n< HETATM 4342 HO4 MAN A 292 -12.064 14.552 9.221 1.00 46.75 H \r\n< HETATM 4343 1H6 MAN A 292 -11.619 13.096 5.679 1.00 50.86 H \r\n< HETATM 4344 2H6 MAN A 292 -12.280 12.645 7.291 1.00 50.86 H \r\n< HETATM 4345 HO6 MAN A 292 -11.261 10.878 6.117 1.00 45.98 H \r\n< HETATM 4346 C1 MAN A 293 -8.785 17.906 5.336 1.00 65.16 C \r\n< HETATM 4347 C2 MAN A 293 -9.577 18.646 4.234 1.00 67.28 C \r\n< HETATM 4348 C3 MAN A 293 -9.862 17.672 3.096 1.00 69.23 C \r\n< HETATM 4349 O3 MAN A 293 -10.568 18.342 2.050 1.00 69.06 O \r\n< HETATM 4350 C4 MAN A 293 -8.524 17.147 2.581 1.00 71.03 C \r\n< HETATM 4351 C5 MAN A 293 -7.809 16.431 3.727 1.00 70.37 C \r\n< HETATM 4352 O5 MAN A 293 -7.557 17.364 4.825 1.00 67.18 O \r\n< HETATM 4353 O2 MAN A 293 -8.825 19.747 3.754 1.00 69.58 O \r\n< HETATM 4354 O4 MAN A 293 -8.717 16.253 1.496 1.00 73.32 O \r\n< HETATM 4355 C6 MAN A 293 -6.501 15.823 3.262 1.00 70.73 C \r\n< HETATM 4356 O6 MAN A 293 -5.873 15.086 4.305 1.00 70.26 O \r\n< HETATM 4357 H1 MAN A 293 -8.625 18.624 6.151 1.00 78.19 H \r\n< HETATM 4358 H2 MAN A 293 -10.524 19.007 4.663 1.00 80.74 H \r\n< HETATM 4359 H3 MAN A 293 -10.480 16.849 3.479 1.00 83.08 H \r\n< HETATM 4360 HO3 MAN A 293 -11.165 17.709 1.603 1.00 82.87 H \r\n< HETATM 4361 H4 MAN A 293 -7.923 18.006 2.241 1.00 85.24 H \r\n< HETATM 4362 H5 MAN A 293 -8.461 15.620 4.079 1.00 84.44 H \r\n< HETATM 4363 HO2 MAN A 293 -9.183 20.034 2.889 1.00 83.50 H \r\n< HETATM 4364 HO4 MAN A 293 -8.539 15.337 1.802 1.00 87.98 H \r\n< HETATM 4365 1H6 MAN A 293 -5.826 16.627 2.937 1.00 84.88 H \r\n< HETATM 4366 2H6 MAN A 293 -6.704 15.140 2.423 1.00 84.88 H \r\n< HETATM 4367 HO6 MAN A 293 -5.041 15.540 4.570 1.00 84.31 H \r\n---\r\n> HETATM 4250 C1 NAG A 289 -7.030 1.558 6.190 1.00 31.65 C \r\n> HETATM 4251 C2 NAG A 289 -7.160 2.908 5.450 1.00 37.12 C \r\n> HETATM 4252 C3 NAG A 289 -6.214 3.874 6.165 1.00 39.14 C \r\n> HETATM 4253 C4 NAG A 289 -6.617 3.964 7.634 1.00 41.87 C \r\n> HETATM 4254 O4 NAG A 289 -5.692 4.776 8.347 1.00 48.85 O \r\n> HETATM 4255 C5 NAG A 289 -6.519 2.580 8.250 1.00 42.18 C \r\n> HETATM 4256 O5 NAG A 289 -7.385 1.680 7.563 1.00 34.16 O \r\n> HETATM 4257 O3 NAG A 289 -6.267 5.161 5.550 1.00 41.05 O \r\n> HETATM 4258 C6 NAG A 289 -6.902 2.588 9.714 1.00 44.30 C \r\n> HETATM 4259 O6 NAG A 289 -8.168 3.182 9.922 1.00 47.47 O \r\n> HETATM 4260 N2 NAG A 289 -6.687 2.733 4.088 1.00 36.18 N \r\n> HETATM 4261 C7 NAG A 289 -7.491 2.946 3.071 1.00 41.19 C \r\n> HETATM 4262 C8 NAG A 289 -6.996 2.775 1.680 1.00 41.22 C \r\n> HETATM 4263 O7 NAG A 289 -8.654 3.293 3.270 1.00 44.12 O \r\n> HETATM 4264 H1 NAG A 289 -5.977 1.241 6.120 1.00 37.98 H \r\n> HETATM 4265 H2 NAG A 289 -8.200 3.265 5.481 1.00 44.54 H \r\n> HETATM 4266 H3 NAG A 289 -5.192 3.478 6.072 1.00 46.97 H \r\n> HETATM 4267 H4 NAG A 289 -7.650 4.343 7.701 1.00 50.24 H \r\n> HETATM 4268 H5 NAG A 289 -5.484 2.224 8.157 1.00 50.62 H \r\n> HETATM 4269 HO3 NAG A 289 -6.409 5.838 6.243 1.00 49.26 H \r\n> HETATM 4270 1H6 NAG A 289 -6.145 3.149 10.280 1.00 53.16 H \r\n> HETATM 4271 2H6 NAG A 289 -6.935 1.547 10.077 1.00 53.16 H \r\n> HETATM 4272 HO6 NAG A 289 -8.821 2.486 10.148 1.00 56.96 H \r\n> HETATM 4273 HN2 NAG A 289 -5.775 2.369 3.925 1.00 43.42 H \r\n> HETATM 4274 H81 NAG A 289 -5.897 2.698 1.686 1.00 49.46 H \r\n> HETATM 4275 H82 NAG A 289 -7.256 3.659 1.086 1.00 49.46 H \r\n> HETATM 4276 H83 NAG A 289 -7.476 1.901 1.220 1.00 49.46 H \r\n> HETATM 4277 C1 NAG A 290 -6.307 6.017 8.859 1.00 56.44 C \r\n> HETATM 4278 C2 NAG A 290 -5.333 6.695 9.839 1.00 58.27 C \r\n> HETATM 4279 C3 NAG A 290 -6.027 7.945 10.361 1.00 60.62 C \r\n> HETATM 4280 C4 NAG A 290 -6.383 8.829 9.167 1.00 61.87 C \r\n> HETATM 4281 O4 NAG A 290 -6.976 10.036 9.638 1.00 64.14 O \r\n> HETATM 4282 C5 NAG A 290 -7.353 8.040 8.261 1.00 60.76 C \r\n> HETATM 4283 O5 NAG A 290 -6.691 6.851 7.786 1.00 59.93 O \r\n> HETATM 4284 O3 NAG A 290 -5.159 8.636 11.259 1.00 61.84 O \r\n> HETATM 4285 C6 NAG A 290 -7.846 8.782 7.042 1.00 59.63 C \r\n> HETATM 4286 O6 NAG A 290 -6.779 9.138 6.182 1.00 60.49 O \r\n> HETATM 4287 N2 NAG A 290 -5.107 5.817 10.970 1.00 57.51 N \r\n> HETATM 4288 C7 NAG A 290 -4.026 5.069 11.013 1.00 58.51 C \r\n> HETATM 4289 C8 NAG A 290 -2.996 5.074 9.927 1.00 57.05 C \r\n> HETATM 4290 O7 NAG A 290 -3.881 4.336 11.996 1.00 53.11 O \r\n> HETATM 4291 H1 NAG A 290 -7.168 5.660 9.447 1.00 67.73 H \r\n> HETATM 4292 H2 NAG A 290 -4.398 6.960 9.329 1.00 69.92 H \r\n> HETATM 4293 H3 NAG A 290 -6.946 7.648 10.894 1.00 72.74 H \r\n> HETATM 4294 H4 NAG A 290 -5.447 9.031 8.620 1.00 74.24 H \r\n> HETATM 4295 H5 NAG A 290 -8.220 7.740 8.865 1.00 72.91 H \r\n> HETATM 4296 HO3 NAG A 290 -5.563 9.498 11.508 1.00 74.21 H \r\n> HETATM 4297 1H6 NAG A 290 -8.383 9.690 7.353 1.00 71.56 H \r\n> HETATM 4298 2H6 NAG A 290 -8.534 8.122 6.493 1.00 71.56 H \r\n> HETATM 4299 HO6 NAG A 290 -6.796 8.561 5.385 1.00 72.59 H \r\n> HETATM 4300 HN2 NAG A 290 -5.763 5.788 11.712 1.00 69.01 H \r\n> HETATM 4301 H81 NAG A 290 -3.009 6.038 9.401 1.00 68.46 H \r\n> HETATM 4302 H82 NAG A 290 -3.235 4.297 9.187 1.00 68.46 H \r\n> HETATM 4303 H83 NAG A 290 -2.010 4.841 10.357 1.00 68.46 H \r\n> HETATM 4304 C1 BMA A 291 -6.408 11.243 8.972 1.00 62.77 C \r\n> HETATM 4305 C2 BMA A 291 -7.468 12.349 9.021 1.00 60.71 C \r\n> HETATM 4306 C3 BMA A 291 -6.926 13.535 8.246 1.00 60.82 C \r\n> HETATM 4307 O3 BMA A 291 -7.871 14.610 8.365 1.00 56.48 O \r\n> HETATM 4308 C4 BMA A 291 -5.592 13.955 8.879 1.00 63.78 C \r\n> HETATM 4309 C5 BMA A 291 -4.622 12.776 8.803 1.00 65.15 C \r\n> HETATM 4310 O5 BMA A 291 -5.159 11.651 9.547 1.00 64.52 O \r\n> HETATM 4311 O2 BMA A 291 -7.776 12.710 10.359 1.00 60.03 O \r\n> HETATM 4312 O4 BMA A 291 -5.045 15.065 8.190 1.00 65.56 O \r\n> HETATM 4313 C6 BMA A 291 -3.256 13.144 9.328 1.00 66.41 C \r\n> HETATM 4314 O6 BMA A 291 -2.305 12.127 9.044 1.00 70.19 O \r\n> HETATM 4315 H1 BMA A 291 -6.294 10.948 7.925 1.00 75.32 H \r\n> HETATM 4316 H2 BMA A 291 -8.373 11.973 8.527 1.00 72.85 H \r\n> HETATM 4317 H3 BMA A 291 -6.783 13.228 7.197 1.00 72.98 H \r\n> HETATM 4318 H4 BMA A 291 -5.775 14.223 9.927 1.00 76.54 H \r\n> HETATM 4319 H5 BMA A 291 -4.524 12.481 7.746 1.00 78.18 H \r\n> HETATM 4320 HO2 BMA A 291 -8.502 12.136 10.694 1.00 72.04 H \r\n> HETATM 4321 HO4 BMA A 291 -4.575 14.751 7.390 1.00 78.67 H \r\n> HETATM 4322 1H6 BMA A 291 -3.320 13.283 10.419 1.00 79.69 H \r\n> HETATM 4323 2H6 BMA A 291 -2.933 14.077 8.848 1.00 79.69 H \r\n> HETATM 4324 HO6 BMA A 291 -1.405 12.495 9.136 1.00 84.23 H \r\n> HETATM 4325 C1 MAN A 292 -8.451 15.023 7.052 1.00 53.34 C \r\n> HETATM 4326 C2 MAN A 292 -9.179 16.381 7.228 1.00 50.49 C \r\n> HETATM 4327 O2 MAN A 292 -9.662 16.855 5.964 1.00 56.75 O \r\n> HETATM 4328 C3 MAN A 292 -10.369 16.157 8.153 1.00 45.57 C \r\n> HETATM 4329 C4 MAN A 292 -11.266 15.101 7.513 1.00 41.60 C \r\n> HETATM 4330 C5 MAN A 292 -10.485 13.805 7.343 1.00 44.28 C \r\n> HETATM 4331 O5 MAN A 292 -9.322 14.024 6.495 1.00 49.38 O \r\n> HETATM 4332 O3 MAN A 292 -11.106 17.370 8.318 1.00 39.84 O \r\n> HETATM 4333 O4 MAN A 292 -12.378 14.879 8.347 1.00 38.96 O \r\n> HETATM 4334 C6 MAN A 292 -11.365 12.754 6.697 1.00 42.38 C \r\n> HETATM 4335 O6 MAN A 292 -10.705 11.507 6.596 1.00 38.32 O \r\n> HETATM 4336 H1 MAN A 292 -7.557 15.197 6.435 1.00 64.01 H \r\n> HETATM 4337 H2 MAN A 292 -8.478 17.092 7.697 1.00 60.59 H \r\n> HETATM 4338 H3 MAN A 292 -10.010 15.820 9.134 1.00 54.68 H \r\n> HETATM 4339 H4 MAN A 292 -11.605 15.475 6.533 1.00 49.92 H \r\n> HETATM 4340 H5 MAN A 292 -10.174 13.451 8.331 1.00 53.14 H \r\n> HETATM 4341 HO3 MAN A 292 -11.972 17.289 7.855 1.00 47.81 H \r\n> HETATM 4342 HO4 MAN A 292 -12.069 14.575 9.230 1.00 46.75 H \r\n> HETATM 4343 1H6 MAN A 292 -11.640 13.095 5.687 1.00 50.86 H \r\n> HETATM 4344 2H6 MAN A 292 -12.269 12.626 7.307 1.00 50.86 H \r\n> HETATM 4345 HO6 MAN A 292 -11.265 10.879 6.087 1.00 45.98 H \r\n> HETATM 4346 C1 MAN A 293 -8.792 17.904 5.340 1.00 65.16 C \r\n> HETATM 4347 C2 MAN A 293 -9.582 18.649 4.237 1.00 67.28 C \r\n> HETATM 4348 C3 MAN A 293 -9.865 17.678 3.095 1.00 69.23 C \r\n> HETATM 4349 O3 MAN A 293 -10.561 18.356 2.050 1.00 69.06 O \r\n> HETATM 4350 C4 MAN A 293 -8.528 17.156 2.582 1.00 71.03 C \r\n> HETATM 4351 C5 MAN A 293 -7.808 16.437 3.725 1.00 70.37 C \r\n> HETATM 4352 O5 MAN A 293 -7.559 17.369 4.826 1.00 67.18 O \r\n> HETATM 4353 O2 MAN A 293 -8.820 19.753 3.773 1.00 69.58 O \r\n> HETATM 4354 O4 MAN A 293 -8.736 16.256 1.505 1.00 73.32 O \r\n> HETATM 4355 C6 MAN A 293 -6.501 15.843 3.239 1.00 70.73 C \r\n> HETATM 4356 O6 MAN A 293 -5.889 15.038 4.240 1.00 70.26 O \r\n> HETATM 4357 H1 MAN A 293 -8.631 18.618 6.160 1.00 78.19 H \r\n> HETATM 4358 H2 MAN A 293 -10.531 19.009 4.667 1.00 80.74 H \r\n> HETATM 4359 H3 MAN A 293 -10.488 16.854 3.469 1.00 83.08 H \r\n> HETATM 4360 HO3 MAN A 293 -11.003 17.703 1.472 1.00 82.87 H \r\n> HETATM 4361 H4 MAN A 293 -7.930 18.009 2.229 1.00 85.24 H \r\n> HETATM 4362 H5 MAN A 293 -8.452 15.620 4.073 1.00 84.44 H \r\n> HETATM 4363 HO2 MAN A 293 -9.181 20.060 2.914 1.00 83.50 H \r\n> HETATM 4364 HO4 MAN A 293 -8.745 15.335 1.852 1.00 87.98 H \r\n> HETATM 4365 1H6 MAN A 293 -5.812 16.656 2.964 1.00 84.88 H \r\n> HETATM 4366 2H6 MAN A 293 -6.703 15.212 2.361 1.00 84.88 H \r\n> HETATM 4367 HO6 MAN A 293 -5.065 15.470 4.552 1.00 84.31 H \r\n4386,4480c4386,4480\r\n< HETATM 4369 C1 NAG A 294 5.751 -23.565 20.755 1.00 25.73 C \r\n< HETATM 4370 C2 NAG A 294 6.672 -23.444 22.004 1.00 26.82 C \r\n< HETATM 4371 C3 NAG A 294 8.104 -23.330 21.508 1.00 29.21 C \r\n< HETATM 4372 C4 NAG A 294 8.437 -24.563 20.665 1.00 29.24 C \r\n< HETATM 4373 O4 NAG A 294 9.715 -24.381 20.056 1.00 31.00 O \r\n< HETATM 4374 C5 NAG A 294 7.439 -24.645 19.509 1.00 30.77 C \r\n< HETATM 4375 O5 NAG A 294 6.087 -24.732 19.991 1.00 27.00 O \r\n< HETATM 4376 O3 NAG A 294 8.955 -23.268 22.651 1.00 30.68 O \r\n< HETATM 4377 C6 NAG A 294 7.719 -25.840 18.620 1.00 30.26 C \r\n< HETATM 4378 O6 NAG A 294 6.646 -26.076 17.702 1.00 34.69 O \r\n< HETATM 4379 N2 NAG A 294 6.317 -22.230 22.732 1.00 28.14 N \r\n< HETATM 4380 C7 NAG A 294 5.452 -22.314 23.717 1.00 28.35 C \r\n< HETATM 4381 C8 NAG A 294 4.994 -21.087 24.437 1.00 28.94 C \r\n< HETATM 4382 O7 NAG A 294 5.021 -23.415 24.046 1.00 30.82 O \r\n< HETATM 4383 H1 NAG A 294 5.912 -22.666 20.115 1.00 30.88 H \r\n< HETATM 4384 H2 NAG A 294 6.553 -24.336 22.637 1.00 32.18 H \r\n< HETATM 4385 H3 NAG A 294 8.207 -22.408 20.916 1.00 35.05 H \r\n< HETATM 4386 H4 NAG A 294 8.401 -25.465 21.287 1.00 35.09 H \r\n< HETATM 4387 H5 NAG A 294 7.523 -23.730 18.915 1.00 36.92 H \r\n< HETATM 4388 HO3 NAG A 294 9.871 -23.493 22.392 1.00 36.82 H \r\n< HETATM 4389 1H6 NAG A 294 7.837 -26.732 19.254 1.00 36.31 H \r\n< HETATM 4390 2H6 NAG A 294 8.644 -25.666 18.059 1.00 36.31 H \r\n< HETATM 4391 HN2 NAG A 294 6.824 -21.389 22.579 1.00 33.77 H \r\n< HETATM 4392 H81 NAG A 294 5.782 -20.319 24.396 1.00 34.73 H \r\n< HETATM 4393 H82 NAG A 294 4.828 -21.327 25.498 1.00 34.73 H \r\n< HETATM 4394 H83 NAG A 294 4.041 -20.742 24.008 1.00 34.73 H \r\n< HETATM 4395 C1 NAG A 295 10.857 -25.023 20.739 1.00 31.36 C \r\n< HETATM 4396 C2 NAG A 295 11.970 -25.225 19.696 1.00 33.66 C \r\n< HETATM 4397 C3 NAG A 295 13.107 -25.970 20.384 1.00 34.31 C \r\n< HETATM 4398 C4 NAG A 295 13.587 -25.117 21.567 1.00 38.45 C \r\n< HETATM 4399 O4 NAG A 295 14.527 -25.853 22.353 1.00 39.50 O \r\n< HETATM 4400 C5 NAG A 295 12.417 -24.889 22.513 1.00 38.68 C \r\n< HETATM 4401 O5 NAG A 295 11.320 -24.255 21.838 1.00 37.44 O \r\n< HETATM 4402 O3 NAG A 295 14.143 -26.171 19.430 1.00 35.17 O \r\n< HETATM 4403 C6 NAG A 295 12.864 -23.960 23.617 1.00 36.28 C \r\n< HETATM 4404 O6 NAG A 295 11.765 -23.338 24.255 1.00 40.42 O \r\n< HETATM 4405 N2 NAG A 295 11.438 -26.001 18.586 1.00 33.59 N \r\n< HETATM 4406 C7 NAG A 295 11.734 -25.616 17.361 1.00 36.01 C \r\n< HETATM 4407 C8 NAG A 295 11.158 -26.315 16.176 1.00 36.98 C \r\n< HETATM 4408 O7 NAG A 295 12.494 -24.665 17.194 1.00 36.63 O \r\n< HETATM 4409 H1 NAG A 295 10.487 -26.017 21.036 1.00 37.63 H \r\n< HETATM 4410 H2 NAG A 295 12.317 -24.240 19.348 1.00 40.39 H \r\n< HETATM 4411 H3 NAG A 295 12.742 -26.946 20.732 1.00 41.17 H \r\n< HETATM 4412 H4 NAG A 295 13.985 -24.162 21.192 1.00 46.14 H \r\n< HETATM 4413 H5 NAG A 295 12.093 -25.850 22.938 1.00 46.42 H \r\n< HETATM 4414 HO3 NAG A 295 15.009 -26.237 19.898 1.00 42.20 H \r\n< HETATM 4415 1H6 NAG A 295 13.508 -23.181 23.184 1.00 43.54 H \r\n< HETATM 4416 2H6 NAG A 295 13.435 -24.536 24.364 1.00 43.54 H \r\n< HETATM 4417 HO6 NAG A 295 11.898 -22.370 24.272 1.00 48.50 H \r\n< HETATM 4418 HN2 NAG A 295 11.015 -26.879 18.751 1.00 40.31 H \r\n< HETATM 4419 H81 NAG A 295 10.675 -27.248 16.499 1.00 44.38 H \r\n< HETATM 4420 H82 NAG A 295 11.963 -26.590 15.481 1.00 44.38 H \r\n< HETATM 4421 H83 NAG A 295 10.465 -25.642 15.652 1.00 44.38 H \r\n< HETATM 4422 C1 BMA A 296 15.958 -25.497 22.135 1.00 40.12 C \r\n< HETATM 4423 C2 BMA A 296 16.751 -25.944 23.372 1.00 40.83 C \r\n< HETATM 4424 C3 BMA A 296 18.212 -25.535 23.197 1.00 44.92 C \r\n< HETATM 4425 O3 BMA A 296 18.960 -26.019 24.323 1.00 49.52 O \r\n< HETATM 4426 C4 BMA A 296 18.722 -26.201 21.924 1.00 41.06 C \r\n< HETATM 4427 C5 BMA A 296 17.871 -25.738 20.742 1.00 38.61 C \r\n< HETATM 4428 O5 BMA A 296 16.481 -26.100 20.947 1.00 40.47 O \r\n< HETATM 4429 O2 BMA A 296 16.666 -27.349 23.521 1.00 37.78 O \r\n< HETATM 4430 O4 BMA A 296 20.075 -25.825 21.699 1.00 38.33 O \r\n< HETATM 4431 C6 BMA A 296 18.343 -26.408 19.479 1.00 39.59 C \r\n< HETATM 4432 O6 BMA A 296 17.453 -26.143 18.399 1.00 39.16 O \r\n< HETATM 4433 H1 BMA A 296 15.973 -24.402 22.068 1.00 48.14 H \r\n< HETATM 4434 H2 BMA A 296 16.331 -25.453 24.261 1.00 49.00 H \r\n< HETATM 4435 H3 BMA A 296 18.273 -24.437 23.124 1.00 53.90 H \r\n< HETATM 4436 H4 BMA A 296 18.657 -27.293 22.037 1.00 49.27 H \r\n< HETATM 4437 H5 BMA A 296 17.953 -24.648 20.635 1.00 46.33 H \r\n< HETATM 4438 HO2 BMA A 296 16.661 -27.583 24.477 1.00 45.34 H \r\n< HETATM 4439 HO4 BMA A 296 20.105 -24.991 21.181 1.00 46.00 H \r\n< HETATM 4440 1H6 BMA A 296 18.401 -27.494 19.643 1.00 47.51 H \r\n< HETATM 4441 2H6 BMA A 296 19.344 -26.018 19.227 1.00 47.51 H \r\n< HETATM 4442 C1 MAN A 298 19.558 -24.939 25.150 1.00 56.29 C \r\n< HETATM 4443 C2 MAN A 298 20.569 -25.564 26.137 1.00 58.35 C \r\n< HETATM 4444 C3 MAN A 298 19.809 -26.442 27.132 1.00 59.67 C \r\n< HETATM 4445 O3 MAN A 298 20.712 -27.034 28.065 1.00 60.15 O \r\n< HETATM 4446 C4 MAN A 298 18.812 -25.547 27.863 1.00 60.16 C \r\n< HETATM 4447 C5 MAN A 298 17.846 -24.951 26.835 1.00 59.94 C \r\n< HETATM 4448 O5 MAN A 298 18.577 -24.159 25.855 1.00 59.63 O \r\n< HETATM 4449 O2 MAN A 298 21.235 -24.527 26.832 1.00 60.27 O \r\n< HETATM 4450 O4 MAN A 298 18.106 -26.321 28.816 1.00 56.38 O \r\n< HETATM 4451 C6 MAN A 298 16.838 -24.045 27.503 1.00 60.48 C \r\n< HETATM 4452 O6 MAN A 298 15.840 -23.633 26.581 1.00 63.96 O \r\n< HETATM 4453 H1 MAN A 298 20.123 -24.345 24.419 1.00 67.55 H \r\n< HETATM 4454 H2 MAN A 298 21.297 -26.166 25.579 1.00 70.02 H \r\n< HETATM 4455 H3 MAN A 298 19.283 -27.237 26.586 1.00 71.60 H \r\n< HETATM 4456 HO3 MAN A 298 21.199 -27.760 27.625 1.00 72.18 H \r\n< HETATM 4457 H4 MAN A 298 19.359 -24.744 28.376 1.00 72.19 H \r\n< HETATM 4458 H5 MAN A 298 17.314 -25.769 26.338 1.00 71.93 H \r\n< HETATM 4459 HO2 MAN A 298 21.952 -24.913 27.377 1.00 72.32 H \r\n< HETATM 4460 HO4 MAN A 298 17.560 -26.996 28.361 1.00 67.66 H \r\n< HETATM 4461 1H6 MAN A 298 17.354 -23.155 27.890 1.00 72.58 H \r\n< HETATM 4462 2H6 MAN A 298 16.359 -24.589 28.328 1.00 72.58 H \r\n< HETATM 4463 HO6 MAN A 298 15.274 -22.947 26.996 1.00 76.75 H \r\n---\r\n> HETATM 4369 C1 NAG A 294 5.735 -23.536 20.766 1.00 25.73 C \r\n> HETATM 4370 C2 NAG A 294 6.658 -23.424 22.006 1.00 26.82 C \r\n> HETATM 4371 C3 NAG A 294 8.091 -23.319 21.518 1.00 29.21 C \r\n> HETATM 4372 C4 NAG A 294 8.415 -24.556 20.670 1.00 29.24 C \r\n> HETATM 4373 O4 NAG A 294 9.696 -24.381 20.060 1.00 31.00 O \r\n> HETATM 4374 C5 NAG A 294 7.412 -24.627 19.520 1.00 30.77 C \r\n> HETATM 4375 O5 NAG A 294 6.053 -24.704 20.007 1.00 27.00 O \r\n> HETATM 4376 O3 NAG A 294 8.938 -23.269 22.661 1.00 30.68 O \r\n> HETATM 4377 C6 NAG A 294 7.678 -25.834 18.640 1.00 30.26 C \r\n> HETATM 4378 O6 NAG A 294 6.617 -26.056 17.714 1.00 34.69 O \r\n> HETATM 4379 N2 NAG A 294 6.317 -22.213 22.737 1.00 28.14 N \r\n> HETATM 4380 C7 NAG A 294 5.451 -22.288 23.726 1.00 28.35 C \r\n> HETATM 4381 C8 NAG A 294 5.015 -21.062 24.454 1.00 28.94 C \r\n> HETATM 4382 O7 NAG A 294 4.999 -23.389 24.041 1.00 30.82 O \r\n> HETATM 4383 H1 NAG A 294 5.892 -22.649 20.133 1.00 30.88 H \r\n> HETATM 4384 H2 NAG A 294 6.531 -24.316 22.639 1.00 32.18 H \r\n> HETATM 4385 H3 NAG A 294 8.202 -22.395 20.923 1.00 35.05 H \r\n> HETATM 4386 H4 NAG A 294 8.376 -25.457 21.290 1.00 35.09 H \r\n> HETATM 4387 H5 NAG A 294 7.499 -23.718 18.919 1.00 36.92 H \r\n> HETATM 4388 HO3 NAG A 294 9.852 -23.499 22.407 1.00 36.82 H \r\n> HETATM 4389 1H6 NAG A 294 7.768 -26.719 19.282 1.00 36.31 H \r\n> HETATM 4390 2H6 NAG A 294 8.619 -25.681 18.095 1.00 36.31 H \r\n> HETATM 4391 HN2 NAG A 294 6.830 -21.374 22.587 1.00 33.77 H \r\n> HETATM 4392 H81 NAG A 294 5.817 -20.310 24.424 1.00 34.73 H \r\n> HETATM 4393 H82 NAG A 294 4.844 -21.308 25.514 1.00 34.73 H \r\n> HETATM 4394 H83 NAG A 294 4.071 -20.693 24.030 1.00 34.73 H \r\n> HETATM 4395 C1 NAG A 295 10.841 -25.020 20.743 1.00 31.36 C \r\n> HETATM 4396 C2 NAG A 295 11.957 -25.218 19.701 1.00 33.66 C \r\n> HETATM 4397 C3 NAG A 295 13.098 -25.959 20.387 1.00 34.31 C \r\n> HETATM 4398 C4 NAG A 295 13.578 -25.105 21.568 1.00 38.45 C \r\n> HETATM 4399 O4 NAG A 295 14.525 -25.839 22.349 1.00 39.50 O \r\n> HETATM 4400 C5 NAG A 295 12.406 -24.882 22.517 1.00 38.68 C \r\n> HETATM 4401 O5 NAG A 295 11.305 -24.252 21.844 1.00 37.44 O \r\n> HETATM 4402 O3 NAG A 295 14.129 -26.166 19.430 1.00 35.17 O \r\n> HETATM 4403 C6 NAG A 295 12.850 -23.958 23.628 1.00 36.28 C \r\n> HETATM 4404 O6 NAG A 295 11.758 -23.290 24.232 1.00 40.42 O \r\n> HETATM 4405 N2 NAG A 295 11.431 -25.995 18.589 1.00 33.59 N \r\n> HETATM 4406 C7 NAG A 295 11.727 -25.612 17.363 1.00 36.01 C \r\n> HETATM 4407 C8 NAG A 295 11.150 -26.315 16.183 1.00 36.98 C \r\n> HETATM 4408 O7 NAG A 295 12.492 -24.666 17.195 1.00 36.63 O \r\n> HETATM 4409 H1 NAG A 295 10.469 -26.014 21.038 1.00 37.63 H \r\n> HETATM 4410 H2 NAG A 295 12.302 -24.233 19.355 1.00 40.39 H \r\n> HETATM 4411 H3 NAG A 295 12.730 -26.936 20.742 1.00 41.17 H \r\n> HETATM 4412 H4 NAG A 295 13.976 -24.146 21.196 1.00 46.14 H \r\n> HETATM 4413 H5 NAG A 295 12.089 -25.843 22.939 1.00 46.42 H \r\n> HETATM 4414 HO3 NAG A 295 14.997 -26.224 19.902 1.00 42.20 H \r\n> HETATM 4415 1H6 NAG A 295 13.537 -23.208 23.214 1.00 43.54 H \r\n> HETATM 4416 2H6 NAG A 295 13.376 -24.547 24.400 1.00 43.54 H \r\n> HETATM 4417 HO6 NAG A 295 11.926 -22.323 24.236 1.00 48.50 H \r\n> HETATM 4418 HN2 NAG A 295 11.001 -26.868 18.755 1.00 40.31 H \r\n> HETATM 4419 H81 NAG A 295 10.679 -27.254 16.507 1.00 44.38 H \r\n> HETATM 4420 H82 NAG A 295 11.951 -26.580 15.480 1.00 44.38 H \r\n> HETATM 4421 H83 NAG A 295 10.444 -25.646 15.668 1.00 44.38 H \r\n> HETATM 4422 C1 BMA A 296 15.952 -25.486 22.121 1.00 40.12 C \r\n> HETATM 4423 C2 BMA A 296 16.744 -25.925 23.372 1.00 40.83 C \r\n> HETATM 4424 C3 BMA A 296 18.201 -25.523 23.188 1.00 44.92 C \r\n> HETATM 4425 O3 BMA A 296 18.956 -25.998 24.321 1.00 49.52 O \r\n> HETATM 4426 C4 BMA A 296 18.715 -26.202 21.919 1.00 41.06 C \r\n> HETATM 4427 C5 BMA A 296 17.865 -25.751 20.733 1.00 38.61 C \r\n> HETATM 4428 O5 BMA A 296 16.477 -26.102 20.946 1.00 40.47 O \r\n> HETATM 4429 O2 BMA A 296 16.650 -27.330 23.526 1.00 37.78 O \r\n> HETATM 4430 O4 BMA A 296 20.066 -25.839 21.697 1.00 38.33 O \r\n> HETATM 4431 C6 BMA A 296 18.324 -26.441 19.476 1.00 39.59 C \r\n> HETATM 4432 O6 BMA A 296 17.457 -26.135 18.388 1.00 39.16 O \r\n> HETATM 4433 H1 BMA A 296 15.978 -24.392 22.048 1.00 48.14 H \r\n> HETATM 4434 H2 BMA A 296 16.323 -25.422 24.251 1.00 49.00 H \r\n> HETATM 4435 H3 BMA A 296 18.269 -24.427 23.106 1.00 53.90 H \r\n> HETATM 4436 H4 BMA A 296 18.645 -27.292 22.047 1.00 49.27 H \r\n> HETATM 4437 H5 BMA A 296 17.954 -24.661 20.610 1.00 46.33 H \r\n> HETATM 4438 HO2 BMA A 296 17.289 -27.632 24.205 1.00 45.34 H \r\n> HETATM 4439 HO4 BMA A 296 20.106 -25.061 21.099 1.00 46.00 H \r\n> HETATM 4440 1H6 BMA A 296 18.314 -27.531 19.644 1.00 47.51 H \r\n> HETATM 4441 2H6 BMA A 296 19.347 -26.110 19.243 1.00 47.51 H \r\n> HETATM 4442 C1 MAN A 298 19.537 -24.908 25.154 1.00 56.29 C \r\n> HETATM 4443 C2 MAN A 298 20.561 -25.516 26.136 1.00 58.35 C \r\n> HETATM 4444 C3 MAN A 298 19.817 -26.410 27.129 1.00 59.67 C \r\n> HETATM 4445 O3 MAN A 298 20.733 -27.009 28.046 1.00 60.15 O \r\n> HETATM 4446 C4 MAN A 298 18.802 -25.535 27.866 1.00 60.16 C \r\n> HETATM 4447 C5 MAN A 298 17.827 -24.955 26.838 1.00 59.94 C \r\n> HETATM 4448 O5 MAN A 298 18.543 -24.146 25.858 1.00 59.63 O \r\n> HETATM 4449 O2 MAN A 298 21.213 -24.471 26.834 1.00 60.27 O \r\n> HETATM 4450 O4 MAN A 298 18.112 -26.322 28.817 1.00 56.38 O \r\n> HETATM 4451 C6 MAN A 298 16.800 -24.075 27.514 1.00 60.48 C \r\n> HETATM 4452 O6 MAN A 298 15.816 -23.638 26.590 1.00 63.96 O \r\n> HETATM 4453 H1 MAN A 298 20.097 -24.302 24.421 1.00 67.55 H \r\n> HETATM 4454 H2 MAN A 298 21.298 -26.109 25.574 1.00 70.02 H \r\n> HETATM 4455 H3 MAN A 298 19.298 -27.204 26.575 1.00 71.60 H \r\n> HETATM 4456 HO3 MAN A 298 21.258 -27.689 27.571 1.00 72.18 H \r\n> HETATM 4457 H4 MAN A 298 19.341 -24.727 28.378 1.00 72.19 H \r\n> HETATM 4458 H5 MAN A 298 17.313 -25.784 26.339 1.00 71.93 H \r\n> HETATM 4459 HO2 MAN A 298 21.991 -24.834 27.309 1.00 72.32 H \r\n> HETATM 4460 HO4 MAN A 298 17.536 -26.965 28.353 1.00 67.66 H \r\n> HETATM 4461 1H6 MAN A 298 17.302 -23.198 27.944 1.00 72.58 H \r\n> HETATM 4462 2H6 MAN A 298 16.306 -24.652 28.308 1.00 72.58 H \r\n> HETATM 4463 HO6 MAN A 298 15.245 -22.965 27.014 1.00 76.75 H \r\n4482,4503c4482,4503\r\n< HETATM 4465 C1 MAN A 297 17.931 -26.720 17.115 1.00 38.85 C \r\n< HETATM 4466 C2 MAN A 297 17.109 -26.143 15.945 1.00 38.89 C \r\n< HETATM 4467 C3 MAN A 297 15.678 -26.638 16.051 1.00 38.77 C \r\n< HETATM 4468 O3 MAN A 297 14.937 -26.146 14.940 1.00 40.75 O \r\n< HETATM 4469 C4 MAN A 297 15.719 -28.163 16.024 1.00 39.62 C \r\n< HETATM 4470 C5 MAN A 297 16.557 -28.662 17.206 1.00 42.78 C \r\n< HETATM 4471 O5 MAN A 297 17.912 -28.146 17.115 1.00 40.85 O \r\n< HETATM 4472 O2 MAN A 297 17.662 -26.583 14.715 1.00 34.84 O \r\n< HETATM 4473 O4 MAN A 297 14.401 -28.672 16.115 1.00 43.26 O \r\n< HETATM 4474 C6 MAN A 297 16.628 -30.174 17.195 1.00 42.01 C \r\n< HETATM 4475 O6 MAN A 297 17.588 -30.656 18.126 1.00 45.81 O \r\n< HETATM 4476 H1 MAN A 297 18.951 -26.316 17.026 1.00 46.62 H \r\n< HETATM 4477 H2 MAN A 297 17.131 -25.048 15.994 1.00 46.67 H \r\n< HETATM 4478 H3 MAN A 297 15.224 -26.270 16.984 1.00 46.52 H \r\n< HETATM 4479 HO3 MAN A 297 14.088 -26.628 14.881 1.00 48.90 H \r\n< HETATM 4480 H4 MAN A 297 16.170 -28.488 15.076 1.00 47.54 H \r\n< HETATM 4481 H5 MAN A 297 16.090 -28.328 18.146 1.00 51.34 H \r\n< HETATM 4482 HO2 MAN A 297 17.316 -26.031 13.988 1.00 41.81 H \r\n< HETATM 4483 HO4 MAN A 297 14.112 -28.663 17.053 1.00 51.91 H \r\n< HETATM 4484 1H6 MAN A 297 16.909 -30.509 16.188 1.00 50.41 H \r\n< HETATM 4485 2H6 MAN A 297 15.640 -30.576 17.462 1.00 50.41 H \r\n< HETATM 4486 HO6 MAN A 297 17.599 -31.636 18.105 1.00 54.97 H \r\n---\r\n> HETATM 4465 C1 MAN A 297 17.935 -26.719 17.105 1.00 38.85 C \r\n> HETATM 4466 C2 MAN A 297 17.112 -26.145 15.938 1.00 38.89 C \r\n> HETATM 4467 C3 MAN A 297 15.683 -26.637 16.049 1.00 38.77 C \r\n> HETATM 4468 O3 MAN A 297 14.926 -26.141 14.948 1.00 40.75 O \r\n> HETATM 4469 C4 MAN A 297 15.722 -28.162 16.019 1.00 39.62 C \r\n> HETATM 4470 C5 MAN A 297 16.558 -28.662 17.199 1.00 42.78 C \r\n> HETATM 4471 O5 MAN A 297 17.910 -28.145 17.109 1.00 40.85 O \r\n> HETATM 4472 O2 MAN A 297 17.664 -26.589 14.707 1.00 34.84 O \r\n> HETATM 4473 O4 MAN A 297 14.401 -28.669 16.102 1.00 43.26 O \r\n> HETATM 4474 C6 MAN A 297 16.632 -30.171 17.188 1.00 42.01 C \r\n> HETATM 4475 O6 MAN A 297 17.602 -30.650 18.111 1.00 45.81 O \r\n> HETATM 4476 H1 MAN A 297 18.959 -26.320 17.020 1.00 46.62 H \r\n> HETATM 4477 H2 MAN A 297 17.138 -25.048 15.981 1.00 46.67 H \r\n> HETATM 4478 H3 MAN A 297 15.243 -26.275 16.991 1.00 46.52 H \r\n> HETATM 4479 HO3 MAN A 297 14.083 -26.635 14.887 1.00 48.90 H \r\n> HETATM 4480 H4 MAN A 297 16.173 -28.483 15.069 1.00 47.54 H \r\n> HETATM 4481 H5 MAN A 297 16.090 -28.328 18.140 1.00 51.34 H \r\n> HETATM 4482 HO2 MAN A 297 17.076 -26.318 13.969 1.00 41.81 H \r\n> HETATM 4483 HO4 MAN A 297 14.102 -28.641 17.037 1.00 51.91 H \r\n> HETATM 4484 1H6 MAN A 297 16.901 -30.506 16.178 1.00 50.41 H \r\n> HETATM 4485 2H6 MAN A 297 15.645 -30.578 17.467 1.00 50.41 H \r\n> HETATM 4486 HO6 MAN A 297 17.669 -31.626 18.037 1.00 54.97 H \r\n4505,4525c4505,4525\r\n< HETATM 4488 C1 FUC A 299 6.880 -25.661 16.273 1.00 39.59 C \r\n< HETATM 4489 C2 FUC A 299 5.801 -26.330 15.392 1.00 41.16 C \r\n< HETATM 4490 C3 FUC A 299 4.434 -25.783 15.795 1.00 43.20 C \r\n< HETATM 4491 O3 FUC A 299 3.385 -26.511 15.143 1.00 47.91 O \r\n< HETATM 4492 C4 FUC A 299 4.450 -24.273 15.523 1.00 44.69 C \r\n< HETATM 4493 C5 FUC A 299 5.558 -23.673 16.392 1.00 40.82 C \r\n< HETATM 4494 O5 FUC A 299 6.859 -24.233 16.070 1.00 40.79 O \r\n< HETATM 4495 O2 FUC A 299 5.846 -27.738 15.500 1.00 40.42 O \r\n< HETATM 4496 O4 FUC A 299 4.708 -23.971 14.154 1.00 41.40 O \r\n< HETATM 4497 C6 FUC A 299 5.633 -22.183 16.188 1.00 38.66 C \r\n< HETATM 4498 H1 FUC A 299 7.849 -26.117 16.027 1.00 47.51 H \r\n< HETATM 4499 H2 FUC A 299 5.986 -26.051 14.357 1.00 49.39 H \r\n< HETATM 4500 H3 FUC A 299 4.307 -25.942 16.872 1.00 51.84 H \r\n< HETATM 4501 HO3 FUC A 299 3.376 -27.430 15.486 1.00 57.49 H \r\n< HETATM 4502 H4 FUC A 299 3.490 -23.847 15.828 1.00 53.63 H \r\n< HETATM 4503 H5 FUC A 299 5.325 -23.871 17.445 1.00 48.98 H \r\n< HETATM 4504 HO2 FUC A 299 5.454 -28.137 14.688 1.00 48.50 H \r\n< HETATM 4505 HO4 FUC A 299 4.000 -24.346 13.547 1.00 49.68 H \r\n< HETATM 4506 1H6 FUC A 299 6.469 -21.782 16.777 1.00 46.39 H \r\n< HETATM 4507 2H6 FUC A 299 5.783 -21.968 15.119 1.00 46.39 H \r\n< HETATM 4508 3H6 FUC A 299 4.691 -21.738 16.537 1.00 46.39 H \r\n---\r\n> HETATM 4488 C1 FUC A 299 6.870 -25.643 16.285 1.00 39.59 C \r\n> HETATM 4489 C2 FUC A 299 5.795 -26.318 15.400 1.00 41.16 C \r\n> HETATM 4490 C3 FUC A 299 4.426 -25.768 15.799 1.00 43.20 C \r\n> HETATM 4491 O3 FUC A 299 3.359 -26.483 15.157 1.00 47.91 O \r\n> HETATM 4492 C4 FUC A 299 4.448 -24.259 15.531 1.00 44.69 C \r\n> HETATM 4493 C5 FUC A 299 5.553 -23.660 16.401 1.00 40.82 C \r\n> HETATM 4494 O5 FUC A 299 6.851 -24.220 16.084 1.00 40.79 O \r\n> HETATM 4495 O2 FUC A 299 5.844 -27.726 15.515 1.00 40.42 O \r\n> HETATM 4496 O4 FUC A 299 4.713 -23.963 14.164 1.00 41.40 O \r\n> HETATM 4497 C6 FUC A 299 5.634 -22.175 16.191 1.00 38.66 C \r\n> HETATM 4498 H1 FUC A 299 7.845 -26.100 16.051 1.00 47.51 H \r\n> HETATM 4499 H2 FUC A 299 5.990 -26.041 14.364 1.00 49.39 H \r\n> HETATM 4500 H3 FUC A 299 4.301 -25.929 16.878 1.00 51.84 H \r\n> HETATM 4501 HO3 FUC A 299 3.153 -27.296 15.677 1.00 57.49 H \r\n> HETATM 4502 H4 FUC A 299 3.486 -23.835 15.827 1.00 53.63 H \r\n> HETATM 4503 H5 FUC A 299 5.316 -23.854 17.457 1.00 48.98 H \r\n> HETATM 4504 HO2 FUC A 299 5.436 -28.131 14.711 1.00 48.50 H \r\n> HETATM 4505 HO4 FUC A 299 4.007 -24.340 13.558 1.00 49.68 H \r\n> HETATM 4506 1H6 FUC A 299 6.474 -21.776 16.774 1.00 46.39 H \r\n> HETATM 4507 2H6 FUC A 299 5.781 -21.968 15.119 1.00 46.39 H \r\n> HETATM 4508 3H6 FUC A 299 4.695 -21.723 16.541 1.00 46.39 H \r\n6835,6890c6835,6890\r\n< fits_fit6_res_rmsd_288A 1.44614\r\n< fits_fit6_res_rmsd_289A 0.278708\r\n< fits_fit6_res_rmsd_290A 0.327372\r\n< fits_fit6_res_rmsd_291A 0.491708\r\n< fits_fit6_res_rmsd_292A 0.118583\r\n< fits_fit6_res_rmsd_293A 0.662166\r\n< fits_fit6_res_rmsd_294A 0.203262\r\n< fits_fit6_res_rmsd_295A 0.220029\r\n< fits_fit6_res_rmsd_296A 0.329899\r\n< fits_fit6_res_rmsd_297A 0.143094\r\n< fits_fit6_res_rmsd_298A 0.330159\r\n< fits_fit6_res_rmsd_299A 0.325343\r\n< fits_fit7_res_rmsd_289A 0.278708\r\n< fits_fit7_res_rmsd_294A 0.203262\r\n< fits_fit7_res_rmsd_295A 0.220029\r\n< fits_fit7_res_rmsd_296A 0.329899\r\n< fits_fit7_res_rmsd_299A 0.325343\r\n< fits_fit8_res_rmsd_294A 0.203262\r\n< fits_fit8_res_rmsd_295A 0.220029\r\n< fits_fit8_res_rmsd_299A 0.325343\r\n< post_res_density_fit_288A 0.648458\r\n< post_res_density_fit_289A 0.724866\r\n< post_res_density_fit_290A 0.655151\r\n< post_res_density_fit_291A 0.649565\r\n< post_res_density_fit_292A 0.599631\r\n< post_res_density_fit_293A 0.623972\r\n< post_res_density_fit_294A 0.849099\r\n< post_res_density_fit_295A 0.811299\r\n< post_res_density_fit_296A 0.752924\r\n< post_res_density_fit_297A 0.675337\r\n< post_res_density_fit_298A 0.630286\r\n< post_res_density_fit_299A 0.820278\r\n< post_res_energy_288A -0.237114\r\n< post_res_energy_289A -0.0592924\r\n< post_res_energy_290A -0.0748908\r\n< post_res_energy_291A -1.32632\r\n< post_res_energy_292A -0.91356\r\n< post_res_energy_293A -1.74021\r\n< post_res_energy_294A -0.18829\r\n< post_res_energy_295A -0.720265\r\n< post_res_energy_296A -0.609025\r\n< post_res_energy_297A -0.300548\r\n< post_res_energy_298A -0.25987\r\n< post_res_energy_299A -0.0865965\r\n< post_res_rmsd_288A 1.44614\r\n< post_res_rmsd_289A 0.278708\r\n< post_res_rmsd_290A 0.327372\r\n< post_res_rmsd_291A 0.491708\r\n< post_res_rmsd_292A 0.118583\r\n< post_res_rmsd_293A 0.662166\r\n< post_res_rmsd_294A 0.203262\r\n< post_res_rmsd_295A 0.220029\r\n< post_res_rmsd_296A 0.329899\r\n< post_res_rmsd_297A 0.143094\r\n< post_res_rmsd_298A 0.330159\r\n< post_res_rmsd_299A 0.325343\r\n---\r\n> fits_fit6_res_rmsd_288A 1.41961\r\n> fits_fit6_res_rmsd_289A 0.273394\r\n> fits_fit6_res_rmsd_290A 0.322674\r\n> fits_fit6_res_rmsd_291A 0.490383\r\n> fits_fit6_res_rmsd_292A 0.115703\r\n> fits_fit6_res_rmsd_293A 0.674497\r\n> fits_fit6_res_rmsd_294A 0.202132\r\n> fits_fit6_res_rmsd_295A 0.220735\r\n> fits_fit6_res_rmsd_296A 0.315797\r\n> fits_fit6_res_rmsd_297A 0.145568\r\n> fits_fit6_res_rmsd_298A 0.330582\r\n> fits_fit6_res_rmsd_299A 0.326963\r\n> fits_fit7_res_rmsd_289A 0.273394\r\n> fits_fit7_res_rmsd_294A 0.202132\r\n> fits_fit7_res_rmsd_295A 0.220735\r\n> fits_fit7_res_rmsd_296A 0.315797\r\n> fits_fit7_res_rmsd_299A 0.326963\r\n> fits_fit8_res_rmsd_294A 0.202132\r\n> fits_fit8_res_rmsd_295A 0.220735\r\n> fits_fit8_res_rmsd_299A 0.326963\r\n> post_res_density_fit_288A 0.656962\r\n> post_res_density_fit_289A 0.728225\r\n> post_res_density_fit_290A 0.660986\r\n> post_res_density_fit_291A 0.647463\r\n> post_res_density_fit_292A 0.600152\r\n> post_res_density_fit_293A 0.625762\r\n> post_res_density_fit_294A 0.850577\r\n> post_res_density_fit_295A 0.81035\r\n> post_res_density_fit_296A 0.756259\r\n> post_res_density_fit_297A 0.67598\r\n> post_res_density_fit_298A 0.63404\r\n> post_res_density_fit_299A 0.8197\r\n> post_res_energy_288A -0.170916\r\n> post_res_energy_289A -0.00367375\r\n> post_res_energy_290A -0.1058\r\n> post_res_energy_291A -1.3707\r\n> post_res_energy_292A -0.950793\r\n> post_res_energy_293A -1.78237\r\n> post_res_energy_294A -0.150481\r\n> post_res_energy_295A -0.744149\r\n> post_res_energy_296A -0.616842\r\n> post_res_energy_297A -0.304393\r\n> post_res_energy_298A -0.263723\r\n> post_res_energy_299A -0.0837719\r\n> post_res_rmsd_288A 1.41961\r\n> post_res_rmsd_289A 0.273394\r\n> post_res_rmsd_290A 0.322674\r\n> post_res_rmsd_291A 0.490383\r\n> post_res_rmsd_292A 0.115703\r\n> post_res_rmsd_293A 0.674497\r\n> post_res_rmsd_294A 0.202132\r\n> post_res_rmsd_295A 0.220735\r\n> post_res_rmsd_296A 0.315797\r\n> post_res_rmsd_297A 0.145568\r\n> post_res_rmsd_298A 0.330582\r\n> post_res_rmsd_299A 0.326963\r\n6903,6905c6903,6905\r\n< pre_res_energy_288A 95.19\r\n< pre_res_energy_289A 14.1283\r\n< pre_res_energy_290A 39.7457\r\n---\r\n> pre_res_energy_288A 94.3443\r\n> pre_res_energy_289A 13.1843\r\n> pre_res_energy_290A 39.7456\r\n6909,6910c6909,6910\r\n< pre_res_energy_294A 42.6607\r\n< pre_res_energy_295A 38.9715\r\n---\r\n> pre_res_energy_294A 41.8433\r\n> pre_res_energy_295A 38.9716\r\n6914,6915c6914,6915\r\n< pre_res_energy_299A 40.05\r\n< pre_res_sasa_288A 230.511\r\n---\r\n> pre_res_energy_299A 40.0126\r\n> pre_res_sasa_288A 228.27\r\n6921c6921\r\n< pre_res_sasa_294A 139.797\r\n---\r\n> pre_res_sasa_294A 139.189\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/simple_metrics_per_residue/log /home/benchmark/working_dir/master:61997/simple_metrics_per_residue/log\r\n547d546\r\n< core.energy_methods.CartesianBondedEnergy: Adding undefined angle ASN: 2HD2,ND2,C1 to DB with theta0 = 2.09415 , Ktheta = 80\r\n548a548\r\n> core.energy_methods.CartesianBondedEnergy: Adding undefined angle ASN: 2HD2,ND2,C1 to DB with theta0 = 2.09415 , Ktheta = 80\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/simple_metrics_per_residue/per_res_score.sc /home/benchmark/working_dir/master:61997/simple_metrics_per_residue/per_res_score.sc\r\n3c3\r\n< SCORE: 118.522 -2.674 -808.412 266.575 -120.920 2.308 48.288 44.133 127.891 517.956 -6.001 -37.191 -5.663 -14.370 -24.808 25.511 229.201 3.998 5.230 1.420 2.705 1.321 0.981 80.224 151.622 217.231 116.318 197.306 134.187 245.605 255.429 3.528 0.000 1.000 2.000 2.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.691 -1.784 0.318 -0.020 -0.254 0.017 0.004 0.024 0.340 4.769 9.249 12.562 13.218 15.950 18.376 17.238 65.756 232.104 207.134 104.412 251.261 128.840 247.008 258.026 3.528 0.000 7.000 6.000 34.850 -30.552 1.033 71.788 46.815 186.818 1494.542 7.463 0.013 572C,592G,593G,594G,595G,596H,597H,598I 148,168,169,170,171,172,173,174 select rosetta_sele, (chain C and resid 572) or (chain G and resid 592,593,594,595) or (chain H and resid 596,597) or (chain I and resid 598) per_res_two_glycans_0001\r\n---\r\n> SCORE: 115.292 -2.674 -808.324 266.575 -121.734 2.311 48.516 44.164 124.380 517.968 -5.157 -37.186 -5.664 -14.370 -24.868 24.674 228.439 3.998 5.230 1.420 2.705 1.321 0.981 82.186 149.798 217.231 116.318 197.306 134.187 245.605 255.429 3.528 0.000 1.000 2.000 2.000 1.000 1.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.694 -1.790 0.325 -0.022 -0.247 0.016 0.005 0.024 0.324 4.667 9.027 12.188 12.660 15.597 17.858 16.978 66.128 238.002 208.163 106.276 253.444 135.368 246.891 271.707 3.528 0.000 7.000 6.000 34.851 -30.552 1.033 71.789 46.815 190.747 1525.979 7.409 0.013 572C,592G,593G,594G,595G,596H,597H,598I 148,168,169,170,171,172,173,174 select rosetta_sele, (chain C and resid 572) or (chain G and resid 592,593,594,595) or (chain H and resid 596,597) or (chain I and resid 598) per_res_two_glycans_0001\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/simple_metrics_per_residue/per_res_two_glycans_0001.pdb /home/benchmark/working_dir/master:61997/simple_metrics_per_residue/per_res_two_glycans_0001.pdb\r\n2364,2366c2364,2366\r\n< ATOM 2324 CG ASN C 572 -19.269 15.078 -85.530 1.00 0.00 C \r\n< ATOM 2325 OD1 ASN C 572 -18.570 15.315 -86.516 1.00 0.00 O \r\n< ATOM 2326 ND2 ASN C 572 -18.868 14.285 -84.540 1.00 0.00 N \r\n---\r\n> ATOM 2324 CG ASN C 572 -19.278 15.058 -85.526 1.00 0.00 C \r\n> ATOM 2325 OD1 ASN C 572 -18.569 15.292 -86.504 1.00 0.00 O \r\n> ATOM 2326 ND2 ASN C 572 -18.896 14.252 -84.539 1.00 0.00 N \r\n2369,2371c2369,2371\r\n< ATOM 2329 1HB ASN C 572 -20.513 16.724 -84.995 1.00 0.00 H \r\n< ATOM 2330 2HB ASN C 572 -21.203 15.147 -84.638 1.00 0.00 H \r\n< ATOM 2331 1HD2 ASN C 572 -18.383 14.672 -83.756 1.00 0.00 H \r\n---\r\n> ATOM 2329 1HB ASN C 572 -20.499 16.725 -85.003 1.00 0.00 H \r\n> ATOM 2330 2HB ASN C 572 -21.210 15.160 -84.633 1.00 0.00 H \r\n> ATOM 2331 2HD2 ASN C 572 -19.117 13.278 -84.575 1.00 0.00 H \r\n2374,2380c2374,2380\r\n< ATOM 2334 C ASP C 573 -21.692 12.554 -89.619 1.00 0.00 C \r\n< ATOM 2335 O ASP C 573 -21.110 13.304 -90.405 1.00 0.00 O \r\n< ATOM 2336 CB ASP C 573 -24.133 13.152 -89.829 1.00 0.00 C \r\n< ATOM 2337 CG ASP C 573 -24.045 14.376 -90.720 1.00 0.00 C \r\n< ATOM 2338 OD1 ASP C 573 -24.521 15.453 -90.298 1.00 0.00 O \r\n< ATOM 2339 OD2 ASP C 573 -23.504 14.267 -91.842 1.00 0.00 O \r\n< ATOM 2340 H ASP C 573 -23.009 14.983 -88.607 1.00 0.00 H \r\n---\r\n> ATOM 2334 C ASP C 573 -21.691 12.554 -89.619 1.00 0.00 C \r\n> ATOM 2335 O ASP C 573 -21.108 13.304 -90.404 1.00 0.00 O \r\n> ATOM 2336 CB ASP C 573 -24.132 13.152 -89.830 1.00 0.00 C \r\n> ATOM 2337 CG ASP C 573 -24.044 14.376 -90.721 1.00 0.00 C \r\n> ATOM 2338 OD1 ASP C 573 -24.520 15.453 -90.299 1.00 0.00 O \r\n> ATOM 2339 OD2 ASP C 573 -23.502 14.267 -91.842 1.00 0.00 O \r\n> ATOM 2340 H ASP C 573 -23.009 14.984 -88.608 1.00 0.00 H \r\n2382,2391c2382,2391\r\n< ATOM 2342 1HB ASP C 573 -24.194 12.263 -90.458 1.00 0.00 H \r\n< ATOM 2343 2HB ASP C 573 -25.056 13.206 -89.250 1.00 0.00 H \r\n< ATOM 2344 N ASP C 574 -21.280 11.315 -89.370 1.00 0.00 N \r\n< ATOM 2345 CA ASP C 574 -19.960 10.850 -89.791 1.00 0.00 C \r\n< ATOM 2346 C ASP C 574 -19.850 10.455 -91.263 1.00 0.00 C \r\n< ATOM 2347 O ASP C 574 -18.786 10.034 -91.711 1.00 0.00 O \r\n< ATOM 2348 CB ASP C 574 -19.543 9.656 -88.930 1.00 0.00 C \r\n< ATOM 2349 CG ASP C 574 -20.437 8.439 -89.131 1.00 0.00 C \r\n< ATOM 2350 OD1 ASP C 574 -21.559 8.613 -89.543 1.00 0.00 O \r\n< ATOM 2351 OD2 ASP C 574 -19.988 7.349 -88.872 1.00 0.00 O \r\n---\r\n> ATOM 2342 1HB ASP C 573 -24.192 12.264 -90.459 1.00 0.00 H \r\n> ATOM 2343 2HB ASP C 573 -25.055 13.206 -89.252 1.00 0.00 H \r\n> ATOM 2344 N ASP C 574 -21.280 11.316 -89.370 1.00 0.00 N \r\n> ATOM 2345 CA ASP C 574 -19.959 10.850 -89.791 1.00 0.00 C \r\n> ATOM 2346 C ASP C 574 -19.849 10.455 -91.262 1.00 0.00 C \r\n> ATOM 2347 O ASP C 574 -18.784 10.034 -91.710 1.00 0.00 O \r\n> ATOM 2348 CB ASP C 574 -19.543 9.656 -88.929 1.00 0.00 C \r\n> ATOM 2349 CG ASP C 574 -20.436 8.440 -89.131 1.00 0.00 C \r\n> ATOM 2350 OD1 ASP C 574 -21.558 8.613 -89.544 1.00 0.00 O \r\n> ATOM 2351 OD2 ASP C 574 -19.987 7.349 -88.871 1.00 0.00 O \r\n2393,2394c2393,2394\r\n< ATOM 2353 HA ASP C 574 -19.328 11.587 -89.652 1.00 0.00 H \r\n< ATOM 2354 1HB ASP C 574 -18.516 9.377 -89.166 1.00 0.00 H \r\n---\r\n> ATOM 2353 HA ASP C 574 -19.327 11.587 -89.652 1.00 0.00 H \r\n> ATOM 2354 1HB ASP C 574 -18.515 9.377 -89.165 1.00 0.00 H \r\n2396,2536c2396,2536\r\n< ATOM 2356 N ASN C 575 -20.937 10.591 -92.014 1.00 0.00 N \r\n< ATOM 2357 CA ASN C 575 -20.846 10.455 -93.462 1.00 0.00 C \r\n< ATOM 2358 C ASN C 575 -20.206 11.707 -94.055 1.00 0.00 C \r\n< ATOM 2359 O ASN C 575 -19.809 11.722 -95.221 1.00 0.00 O \r\n< ATOM 2360 CB ASN C 575 -22.219 10.200 -94.088 1.00 0.00 C \r\n< ATOM 2361 CG ASN C 575 -22.129 9.483 -95.425 1.00 0.00 C \r\n< ATOM 2362 OD1 ASN C 575 -23.140 9.236 -96.080 1.00 0.00 O \r\n< ATOM 2363 ND2 ASN C 575 -20.910 9.149 -95.835 1.00 0.00 N \r\n< ATOM 2364 H ASN C 575 -21.726 10.758 -91.716 1.00 0.00 H \r\n< ATOM 2365 HA ASN C 575 -20.268 9.690 -93.674 1.00 0.00 H \r\n< ATOM 2366 1HB ASN C 575 -22.824 9.599 -93.407 1.00 0.00 H \r\n< ATOM 2367 2HB ASN C 575 -22.735 11.149 -94.232 1.00 0.00 H \r\n< ATOM 2368 1HD2 ASN C 575 -20.788 8.675 -96.707 1.00 0.00 H \r\n< ATOM 2369 N ASP C 576 -20.110 12.754 -93.240 1.00 0.00 N \r\n< ATOM 2370 CA ASP C 576 -19.427 13.982 -93.632 1.00 0.00 C \r\n< ATOM 2371 C ASP C 576 -20.028 14.563 -94.909 1.00 0.00 C \r\n< ATOM 2372 O ASP C 576 -19.327 15.152 -95.731 1.00 0.00 O \r\n< ATOM 2373 CB ASP C 576 -17.932 13.723 -93.836 1.00 0.00 C \r\n< ATOM 2374 CG ASP C 576 -17.222 13.310 -92.554 1.00 0.00 C \r\n< ATOM 2375 OD1 ASP C 576 -17.750 13.564 -91.497 1.00 0.00 O \r\n< ATOM 2376 OD2 ASP C 576 -16.159 12.745 -92.643 1.00 0.00 O \r\n< ATOM 2377 H ASP C 576 -20.436 12.777 -92.444 1.00 0.00 H \r\n< ATOM 2378 HA ASP C 576 -19.534 14.647 -92.918 1.00 0.00 H \r\n< ATOM 2379 1HB ASP C 576 -17.797 12.936 -94.578 1.00 0.00 H \r\n< ATOM 2380 2HB ASP C 576 -17.456 14.623 -94.224 1.00 0.00 H \r\n< ATOM 2381 N THR C 577 -21.336 14.386 -95.063 1.00 0.00 N \r\n< ATOM 2382 CA THR C 577 -22.059 14.927 -96.207 1.00 0.00 C \r\n< ATOM 2383 C THR C 577 -22.873 16.130 -95.752 1.00 0.00 C \r\n< ATOM 2384 O THR C 577 -24.071 16.017 -95.485 1.00 0.00 O \r\n< ATOM 2385 CB THR C 577 -22.979 13.873 -96.850 1.00 0.00 C \r\n< ATOM 2386 OG1 THR C 577 -22.198 12.748 -97.273 1.00 0.00 O \r\n< ATOM 2387 CG2 THR C 577 -23.707 14.461 -98.049 1.00 0.00 C \r\n< ATOM 2388 H THR C 577 -21.833 13.952 -94.512 1.00 0.00 H \r\n< ATOM 2389 HA THR C 577 -21.419 15.223 -96.889 1.00 0.00 H \r\n< ATOM 2390 HB THR C 577 -23.712 13.534 -96.117 1.00 0.00 H \r\n< ATOM 2391 HG1 THR C 577 -21.368 12.734 -96.790 1.00 0.00 H \r\n< ATOM 2392 1HG2 THR C 577 -24.353 13.703 -98.490 1.00 0.00 H \r\n< ATOM 2393 2HG2 THR C 577 -24.311 15.310 -97.728 1.00 0.00 H \r\n< ATOM 2394 3HG2 THR C 577 -22.979 14.793 -98.789 1.00 0.00 H \r\n< ATOM 2395 N GLU C 578 -22.214 17.279 -95.659 1.00 0.00 N \r\n< ATOM 2396 CA GLU C 578 -22.842 18.485 -95.134 1.00 0.00 C \r\n< ATOM 2397 C GLU C 578 -24.104 18.834 -95.913 1.00 0.00 C \r\n< ATOM 2398 O GLU C 578 -24.048 19.173 -97.093 1.00 0.00 O \r\n< ATOM 2399 CB GLU C 578 -21.860 19.657 -95.163 1.00 0.00 C \r\n< ATOM 2400 CG GLU C 578 -20.756 19.566 -94.120 1.00 0.00 C \r\n< ATOM 2401 CD GLU C 578 -21.266 19.808 -92.712 1.00 0.00 C \r\n< ATOM 2402 OE1 GLU C 578 -22.412 20.282 -92.565 1.00 0.00 O \r\n< ATOM 2403 OE2 GLU C 578 -20.520 19.523 -91.751 1.00 0.00 O \r\n< ATOM 2404 H GLU C 578 -21.395 17.387 -95.898 1.00 0.00 H \r\n< ATOM 2405 HA GLU C 578 -23.098 18.328 -94.201 1.00 0.00 H \r\n< ATOM 2406 1HB GLU C 578 -21.392 19.717 -96.146 1.00 0.00 H \r\n< ATOM 2407 2HB GLU C 578 -22.401 20.590 -95.001 1.00 0.00 H \r\n< ATOM 2408 1HG GLU C 578 -20.305 18.575 -94.171 1.00 0.00 H \r\n< ATOM 2409 2HG GLU C 578 -19.986 20.297 -94.358 1.00 0.00 H \r\n< ATOM 2410 N THR C 579 -25.243 18.744 -95.235 1.00 0.00 N \r\n< ATOM 2411 CA THR C 579 -26.528 19.021 -95.858 1.00 0.00 C \r\n< ATOM 2412 C THR C 579 -26.914 20.479 -95.641 1.00 0.00 C \r\n< ATOM 2413 O THR C 579 -26.954 20.957 -94.508 1.00 0.00 O \r\n< ATOM 2414 CB THR C 579 -27.630 18.098 -95.305 1.00 0.00 C \r\n< ATOM 2415 OG1 THR C 579 -27.274 16.729 -95.542 1.00 0.00 O \r\n< ATOM 2416 CG2 THR C 579 -28.963 18.396 -95.975 1.00 0.00 C \r\n< ATOM 2417 H THR C 579 -25.298 18.526 -94.405 1.00 0.00 H \r\n< ATOM 2418 HA THR C 579 -26.468 18.855 -96.822 1.00 0.00 H \r\n< ATOM 2419 HB THR C 579 -27.728 18.252 -94.230 1.00 0.00 H \r\n< ATOM 2420 HG1 THR C 579 -26.431 16.541 -95.124 1.00 0.00 H \r\n< ATOM 2421 1HG2 THR C 579 -29.729 17.734 -95.571 1.00 0.00 H \r\n< ATOM 2422 2HG2 THR C 579 -29.240 19.432 -95.787 1.00 0.00 H \r\n< ATOM 2423 3HG2 THR C 579 -28.872 18.233 -97.049 1.00 0.00 H \r\n< ATOM 2424 N PHE C 580 -27.193 21.180 -96.736 1.00 0.00 N \r\n< ATOM 2425 CA PHE C 580 -27.603 22.578 -96.669 1.00 0.00 C \r\n< ATOM 2426 C PHE C 580 -29.046 22.732 -97.124 1.00 0.00 C \r\n< ATOM 2427 O PHE C 580 -29.487 22.068 -98.060 1.00 0.00 O \r\n< ATOM 2428 CB PHE C 580 -26.685 23.444 -97.532 1.00 0.00 C \r\n< ATOM 2429 CG PHE C 580 -25.295 23.582 -96.986 1.00 0.00 C \r\n< ATOM 2430 CD1 PHE C 580 -24.350 22.594 -97.202 1.00 0.00 C \r\n< ATOM 2431 CD2 PHE C 580 -24.932 24.701 -96.253 1.00 0.00 C \r\n< ATOM 2432 CE1 PHE C 580 -23.068 22.718 -96.699 1.00 0.00 C \r\n< ATOM 2433 CE2 PHE C 580 -23.654 24.831 -95.747 1.00 0.00 C \r\n< ATOM 2434 CZ PHE C 580 -22.721 23.837 -95.971 1.00 0.00 C \r\n< ATOM 2435 H PHE C 580 -27.151 20.866 -97.535 1.00 0.00 H \r\n< ATOM 2436 HA PHE C 580 -27.537 22.890 -95.744 1.00 0.00 H \r\n< ATOM 2437 1HB PHE C 580 -26.616 23.017 -98.532 1.00 0.00 H \r\n< ATOM 2438 2HB PHE C 580 -27.113 24.441 -97.631 1.00 0.00 H \r\n< ATOM 2439 HD1 PHE C 580 -24.579 21.838 -97.693 1.00 0.00 H \r\n< ATOM 2440 HD2 PHE C 580 -25.558 25.372 -96.100 1.00 0.00 H \r\n< ATOM 2441 HE1 PHE C 580 -22.442 22.048 -96.851 1.00 0.00 H \r\n< ATOM 2442 HE2 PHE C 580 -23.422 25.586 -95.257 1.00 0.00 H \r\n< ATOM 2443 HZ PHE C 580 -21.859 23.923 -95.631 1.00 0.00 H \r\n< ATOM 2444 N ARG C 581 -29.776 23.613 -96.450 1.00 0.00 N \r\n< ATOM 2445 CA ARG C 581 -31.167 23.879 -96.793 1.00 0.00 C \r\n< ATOM 2446 C ARG C 581 -31.399 25.374 -96.958 1.00 0.00 C \r\n< ATOM 2447 O ARG C 581 -30.833 26.179 -96.219 1.00 0.00 O \r\n< ATOM 2448 CB ARG C 581 -32.101 23.335 -95.723 1.00 0.00 C \r\n< ATOM 2449 CG ARG C 581 -32.036 21.829 -95.523 1.00 0.00 C \r\n< ATOM 2450 CD ARG C 581 -32.909 21.385 -94.407 1.00 0.00 C \r\n< ATOM 2451 NE ARG C 581 -32.738 19.971 -94.114 1.00 0.00 N \r\n< ATOM 2452 CZ ARG C 581 -33.433 18.978 -94.704 1.00 0.00 C \r\n< ATOM 2453 NH1 ARG C 581 -34.339 19.261 -95.613 1.00 0.00 N \r\n< ATOM 2454 NH2 ARG C 581 -33.203 17.721 -94.368 1.00 0.00 N \r\n< ATOM 2455 H ARG C 581 -29.486 24.075 -95.784 1.00 0.00 H \r\n< ATOM 2456 HA ARG C 581 -31.384 23.437 -97.639 1.00 0.00 H \r\n< ATOM 2457 1HB ARG C 581 -31.872 23.804 -94.767 1.00 0.00 H \r\n< ATOM 2458 2HB ARG C 581 -33.131 23.590 -95.974 1.00 0.00 H \r\n< ATOM 2459 1HG ARG C 581 -32.364 21.328 -96.434 1.00 0.00 H \r\n< ATOM 2460 2HG ARG C 581 -31.011 21.536 -95.295 1.00 0.00 H \r\n< ATOM 2461 1HD ARG C 581 -32.666 21.951 -93.507 1.00 0.00 H \r\n< ATOM 2462 2HD ARG C 581 -33.952 21.555 -94.670 1.00 0.00 H \r\n< ATOM 2463 HE ARG C 581 -32.050 19.714 -93.419 1.00 0.00 H \r\n< ATOM 2464 1HH1 ARG C 581 -34.515 20.221 -95.870 1.00 0.00 H \r\n< ATOM 2465 2HH1 ARG C 581 -34.859 18.517 -96.056 1.00 0.00 H \r\n< ATOM 2466 1HH2 ARG C 581 -32.506 17.504 -93.669 1.00 0.00 H \r\n< ATOM 2467 2HH2 ARG C 581 -33.723 16.977 -94.809 1.00 0.00 H \r\n< ATOM 2468 N PRO C 582 -32.236 25.753 -97.933 1.00 0.00 N \r\n< ATOM 2469 CA PRO C 582 -32.555 27.166 -98.149 1.00 0.00 C \r\n< ATOM 2470 C PRO C 582 -33.534 27.684 -97.102 1.00 0.00 C \r\n< ATOM 2471 O PRO C 582 -34.714 27.347 -97.154 1.00 0.00 O \r\n< ATOM 2472 CB PRO C 582 -33.205 27.164 -99.534 1.00 0.00 C \r\n< ATOM 2473 CG PRO C 582 -33.819 25.815 -99.649 1.00 0.00 C \r\n< ATOM 2474 CD PRO C 582 -32.904 24.873 -98.914 1.00 0.00 C \r\n< ATOM 2475 HA PRO C 582 -31.744 27.716 -98.158 1.00 0.00 H \r\n< ATOM 2476 1HB PRO C 582 -33.944 27.975 -99.604 1.00 0.00 H \r\n< ATOM 2477 2HB PRO C 582 -32.445 27.354-100.306 1.00 0.00 H \r\n< ATOM 2478 1HG PRO C 582 -34.831 25.819 -99.217 1.00 0.00 H \r\n< ATOM 2479 2HG PRO C 582 -33.927 25.535-100.707 1.00 0.00 H \r\n< ATOM 2480 1HD PRO C 582 -33.501 24.092 -98.419 1.00 0.00 H \r\n< ATOM 2481 2HD PRO C 582 -32.191 24.426 -99.622 1.00 0.00 H \r\n< ATOM 2482 N GLY C 583 -33.044 28.487 -96.165 1.00 0.00 N \r\n< ATOM 2483 CA GLY C 583 -33.889 29.028 -95.119 1.00 0.00 C \r\n< ATOM 2484 C GLY C 583 -33.225 30.180 -94.393 1.00 0.00 C \r\n< ATOM 2485 O GLY C 583 -32.570 31.017 -95.015 1.00 0.00 O \r\n< ATOM 2486 H GLY C 583 -32.223 28.731 -96.115 1.00 0.00 H \r\n< ATOM 2487 1HA GLY C 583 -34.830 29.370 -95.552 1.00 0.00 H \r\n< ATOM 2488 2HA GLY C 583 -34.131 28.243 -94.404 1.00 0.00 H \r\n< ATOM 2489 N GLY C 584 -33.396 30.221 -93.076 1.00 0.00 N \r\n< ATOM 2490 CA GLY C 584 -32.810 31.270 -92.262 1.00 0.00 C \r\n< ATOM 2491 C GLY C 584 -33.146 31.102 -90.793 1.00 0.00 C \r\n< ATOM 2492 O GLY C 584 -32.407 31.559 -89.922 1.00 0.00 O \r\n< ATOM 2493 OXT GLY C 584 -34.143 30.519 -90.468 1.00 0.00 O \r\n< ATOM 2494 H GLY C 584 -33.852 29.644 -92.629 1.00 0.00 H \r\n< ATOM 2495 1HA GLY C 584 -31.728 31.265 -92.387 1.00 0.00 H \r\n< ATOM 2496 2HA GLY C 584 -33.169 32.240 -92.606 1.00 0.00 H \r\n---\r\n> ATOM 2356 N ASN C 575 -20.936 10.591 -92.014 1.00 0.00 N \r\n> ATOM 2357 CA ASN C 575 -20.844 10.455 -93.462 1.00 0.00 C \r\n> ATOM 2358 C ASN C 575 -20.203 11.707 -94.055 1.00 0.00 C \r\n> ATOM 2359 O ASN C 575 -19.806 11.723 -95.220 1.00 0.00 O \r\n> ATOM 2360 CB ASN C 575 -22.217 10.200 -94.088 1.00 0.00 C \r\n> ATOM 2361 CG ASN C 575 -22.126 9.483 -95.426 1.00 0.00 C \r\n> ATOM 2362 OD1 ASN C 575 -23.137 9.236 -96.081 1.00 0.00 O \r\n> ATOM 2363 ND2 ASN C 575 -20.907 9.149 -95.834 1.00 0.00 N \r\n> ATOM 2364 H ASN C 575 -21.725 10.759 -91.717 1.00 0.00 H \r\n> ATOM 2365 HA ASN C 575 -20.266 9.690 -93.674 1.00 0.00 H \r\n> ATOM 2366 1HB ASN C 575 -22.822 9.599 -93.408 1.00 0.00 H \r\n> ATOM 2367 2HB ASN C 575 -22.733 11.149 -94.233 1.00 0.00 H \r\n> ATOM 2368 2HD2 ASN C 575 -20.105 9.483 -95.340 1.00 0.00 H \r\n> ATOM 2369 N ASP C 576 -20.108 12.754 -93.240 1.00 0.00 N \r\n> ATOM 2370 CA ASP C 576 -19.424 13.982 -93.631 1.00 0.00 C \r\n> ATOM 2371 C ASP C 576 -20.025 14.563 -94.908 1.00 0.00 C \r\n> ATOM 2372 O ASP C 576 -19.324 15.152 -95.730 1.00 0.00 O \r\n> ATOM 2373 CB ASP C 576 -17.930 13.723 -93.835 1.00 0.00 C \r\n> ATOM 2374 CG ASP C 576 -17.220 13.310 -92.552 1.00 0.00 C \r\n> ATOM 2375 OD1 ASP C 576 -17.749 13.564 -91.496 1.00 0.00 O \r\n> ATOM 2376 OD2 ASP C 576 -16.157 12.746 -92.642 1.00 0.00 O \r\n> ATOM 2377 H ASP C 576 -20.434 12.777 -92.444 1.00 0.00 H \r\n> ATOM 2378 HA ASP C 576 -19.532 14.648 -92.917 1.00 0.00 H \r\n> ATOM 2379 1HB ASP C 576 -17.795 12.936 -94.577 1.00 0.00 H \r\n> ATOM 2380 2HB ASP C 576 -17.454 14.624 -94.222 1.00 0.00 H \r\n> ATOM 2381 N THR C 577 -21.333 14.386 -95.062 1.00 0.00 N \r\n> ATOM 2382 CA THR C 577 -22.056 14.927 -96.207 1.00 0.00 C \r\n> ATOM 2383 C THR C 577 -22.870 16.130 -95.752 1.00 0.00 C \r\n> ATOM 2384 O THR C 577 -24.068 16.017 -95.486 1.00 0.00 O \r\n> ATOM 2385 CB THR C 577 -22.976 13.873 -96.850 1.00 0.00 C \r\n> ATOM 2386 OG1 THR C 577 -22.195 12.748 -97.274 1.00 0.00 O \r\n> ATOM 2387 CG2 THR C 577 -23.703 14.461 -98.050 1.00 0.00 C \r\n> ATOM 2388 H THR C 577 -21.831 13.952 -94.512 1.00 0.00 H \r\n> ATOM 2389 HA THR C 577 -21.416 15.223 -96.889 1.00 0.00 H \r\n> ATOM 2390 HB THR C 577 -23.709 13.534 -96.118 1.00 0.00 H \r\n> ATOM 2391 HG1 THR C 577 -21.365 12.735 -96.790 1.00 0.00 H \r\n> ATOM 2392 1HG2 THR C 577 -24.349 13.703 -98.491 1.00 0.00 H \r\n> ATOM 2393 2HG2 THR C 577 -24.307 15.310 -97.729 1.00 0.00 H \r\n> ATOM 2394 3HG2 THR C 577 -22.975 14.793 -98.789 1.00 0.00 H \r\n> ATOM 2395 N GLU C 578 -22.211 17.279 -95.660 1.00 0.00 N \r\n> ATOM 2396 CA GLU C 578 -22.839 18.485 -95.135 1.00 0.00 C \r\n> ATOM 2397 C GLU C 578 -24.101 18.835 -95.913 1.00 0.00 C \r\n> ATOM 2398 O GLU C 578 -24.045 19.174 -97.094 1.00 0.00 O \r\n> ATOM 2399 CB GLU C 578 -21.857 19.658 -95.163 1.00 0.00 C \r\n> ATOM 2400 CG GLU C 578 -20.753 19.566 -94.120 1.00 0.00 C \r\n> ATOM 2401 CD GLU C 578 -21.264 19.808 -92.711 1.00 0.00 C \r\n> ATOM 2402 OE1 GLU C 578 -22.410 20.282 -92.565 1.00 0.00 O \r\n> ATOM 2403 OE2 GLU C 578 -20.519 19.523 -91.750 1.00 0.00 O \r\n> ATOM 2404 H GLU C 578 -21.392 17.387 -95.898 1.00 0.00 H \r\n> ATOM 2405 HA GLU C 578 -23.095 18.328 -94.201 1.00 0.00 H \r\n> ATOM 2406 1HB GLU C 578 -21.389 19.717 -96.146 1.00 0.00 H \r\n> ATOM 2407 2HB GLU C 578 -22.399 20.590 -95.001 1.00 0.00 H \r\n> ATOM 2408 1HG GLU C 578 -20.302 18.575 -94.170 1.00 0.00 H \r\n> ATOM 2409 2HG GLU C 578 -19.983 20.297 -94.357 1.00 0.00 H \r\n> ATOM 2410 N THR C 579 -25.241 18.745 -95.236 1.00 0.00 N \r\n> ATOM 2411 CA THR C 579 -26.525 19.022 -95.859 1.00 0.00 C \r\n> ATOM 2412 C THR C 579 -26.911 20.479 -95.642 1.00 0.00 C \r\n> ATOM 2413 O THR C 579 -26.951 20.958 -94.510 1.00 0.00 O \r\n> ATOM 2414 CB THR C 579 -27.627 18.098 -95.307 1.00 0.00 C \r\n> ATOM 2415 OG1 THR C 579 -27.271 16.730 -95.544 1.00 0.00 O \r\n> ATOM 2416 CG2 THR C 579 -28.959 18.396 -95.978 1.00 0.00 C \r\n> ATOM 2417 H THR C 579 -25.296 18.527 -94.406 1.00 0.00 H \r\n> ATOM 2418 HA THR C 579 -26.464 18.855 -96.823 1.00 0.00 H \r\n> ATOM 2419 HB THR C 579 -27.726 18.252 -94.232 1.00 0.00 H \r\n> ATOM 2420 HG1 THR C 579 -26.428 16.542 -95.125 1.00 0.00 H \r\n> ATOM 2421 1HG2 THR C 579 -29.726 17.734 -95.574 1.00 0.00 H \r\n> ATOM 2422 2HG2 THR C 579 -29.237 19.433 -95.790 1.00 0.00 H \r\n> ATOM 2423 3HG2 THR C 579 -28.869 18.234 -97.051 1.00 0.00 H \r\n> ATOM 2424 N PHE C 580 -27.190 21.180 -96.738 1.00 0.00 N \r\n> ATOM 2425 CA PHE C 580 -27.599 22.579 -96.671 1.00 0.00 C \r\n> ATOM 2426 C PHE C 580 -29.042 22.733 -97.126 1.00 0.00 C \r\n> ATOM 2427 O PHE C 580 -29.483 22.068 -98.062 1.00 0.00 O \r\n> ATOM 2428 CB PHE C 580 -26.681 23.445 -97.534 1.00 0.00 C \r\n> ATOM 2429 CG PHE C 580 -25.291 23.583 -96.987 1.00 0.00 C \r\n> ATOM 2430 CD1 PHE C 580 -24.346 22.594 -97.203 1.00 0.00 C \r\n> ATOM 2431 CD2 PHE C 580 -24.929 24.701 -96.254 1.00 0.00 C \r\n> ATOM 2432 CE1 PHE C 580 -23.065 22.718 -96.699 1.00 0.00 C \r\n> ATOM 2433 CE2 PHE C 580 -23.651 24.832 -95.748 1.00 0.00 C \r\n> ATOM 2434 CZ PHE C 580 -22.718 23.838 -95.971 1.00 0.00 C \r\n> ATOM 2435 H PHE C 580 -27.147 20.866 -97.537 1.00 0.00 H \r\n> ATOM 2436 HA PHE C 580 -27.534 22.891 -95.745 1.00 0.00 H \r\n> ATOM 2437 1HB PHE C 580 -26.612 23.018 -98.533 1.00 0.00 H \r\n> ATOM 2438 2HB PHE C 580 -27.109 24.441 -97.633 1.00 0.00 H \r\n> ATOM 2439 HD1 PHE C 580 -24.576 21.838 -97.694 1.00 0.00 H \r\n> ATOM 2440 HD2 PHE C 580 -25.555 25.372 -96.101 1.00 0.00 H \r\n> ATOM 2441 HE1 PHE C 580 -22.439 22.048 -96.851 1.00 0.00 H \r\n> ATOM 2442 HE2 PHE C 580 -23.419 25.586 -95.257 1.00 0.00 H \r\n> ATOM 2443 HZ PHE C 580 -21.856 23.923 -95.631 1.00 0.00 H \r\n> ATOM 2444 N ARG C 581 -29.773 23.614 -96.452 1.00 0.00 N \r\n> ATOM 2445 CA ARG C 581 -31.164 23.880 -96.796 1.00 0.00 C \r\n> ATOM 2446 C ARG C 581 -31.396 25.375 -96.961 1.00 0.00 C \r\n> ATOM 2447 O ARG C 581 -30.830 26.179 -96.222 1.00 0.00 O \r\n> ATOM 2448 CB ARG C 581 -32.098 23.336 -95.726 1.00 0.00 C \r\n> ATOM 2449 CG ARG C 581 -32.033 21.829 -95.526 1.00 0.00 C \r\n> ATOM 2450 CD ARG C 581 -32.906 21.386 -94.410 1.00 0.00 C \r\n> ATOM 2451 NE ARG C 581 -32.736 19.971 -94.117 1.00 0.00 N \r\n> ATOM 2452 CZ ARG C 581 -33.430 18.979 -94.707 1.00 0.00 C \r\n> ATOM 2453 NH1 ARG C 581 -34.336 19.261 -95.618 1.00 0.00 N \r\n> ATOM 2454 NH2 ARG C 581 -33.201 17.721 -94.372 1.00 0.00 N \r\n> ATOM 2455 H ARG C 581 -29.483 24.076 -95.786 1.00 0.00 H \r\n> ATOM 2456 HA ARG C 581 -31.381 23.437 -97.642 1.00 0.00 H \r\n> ATOM 2457 1HB ARG C 581 -31.869 23.805 -94.770 1.00 0.00 H \r\n> ATOM 2458 2HB ARG C 581 -33.128 23.591 -95.978 1.00 0.00 H \r\n> ATOM 2459 1HG ARG C 581 -32.360 21.328 -96.438 1.00 0.00 H \r\n> ATOM 2460 2HG ARG C 581 -31.008 21.536 -95.298 1.00 0.00 H \r\n> ATOM 2461 1HD ARG C 581 -32.663 21.951 -93.511 1.00 0.00 H \r\n> ATOM 2462 2HD ARG C 581 -33.949 21.556 -94.674 1.00 0.00 H \r\n> ATOM 2463 HE ARG C 581 -32.048 19.715 -93.422 1.00 0.00 H \r\n> ATOM 2464 1HH1 ARG C 581 -34.512 20.222 -95.875 1.00 0.00 H \r\n> ATOM 2465 2HH1 ARG C 581 -34.856 18.517 -96.060 1.00 0.00 H \r\n> ATOM 2466 1HH2 ARG C 581 -32.504 17.504 -93.672 1.00 0.00 H \r\n> ATOM 2467 2HH2 ARG C 581 -33.720 16.978 -94.813 1.00 0.00 H \r\n> ATOM 2468 N PRO C 582 -32.232 25.753 -97.936 1.00 0.00 N \r\n> ATOM 2469 CA PRO C 582 -32.552 27.167 -98.152 1.00 0.00 C \r\n> ATOM 2470 C PRO C 582 -33.531 27.684 -97.106 1.00 0.00 C \r\n> ATOM 2471 O PRO C 582 -34.711 27.348 -97.158 1.00 0.00 O \r\n> ATOM 2472 CB PRO C 582 -33.201 27.164 -99.538 1.00 0.00 C \r\n> ATOM 2473 CG PRO C 582 -33.815 25.815 -99.653 1.00 0.00 C \r\n> ATOM 2474 CD PRO C 582 -32.900 24.874 -98.917 1.00 0.00 C \r\n> ATOM 2475 HA PRO C 582 -31.740 27.716 -98.161 1.00 0.00 H \r\n> ATOM 2476 1HB PRO C 582 -33.939 27.976 -99.608 1.00 0.00 H \r\n> ATOM 2477 2HB PRO C 582 -32.440 27.354-100.310 1.00 0.00 H \r\n> ATOM 2478 1HG PRO C 582 -34.827 25.820 -99.221 1.00 0.00 H \r\n> ATOM 2479 2HG PRO C 582 -33.922 25.535-100.711 1.00 0.00 H \r\n> ATOM 2480 1HD PRO C 582 -33.497 24.093 -98.423 1.00 0.00 H \r\n> ATOM 2481 2HD PRO C 582 -32.187 24.427 -99.625 1.00 0.00 H \r\n> ATOM 2482 N GLY C 583 -33.041 28.487 -96.168 1.00 0.00 N \r\n> ATOM 2483 CA GLY C 583 -33.886 29.029 -95.123 1.00 0.00 C \r\n> ATOM 2484 C GLY C 583 -33.222 30.181 -94.397 1.00 0.00 C \r\n> ATOM 2485 O GLY C 583 -32.567 31.017 -95.018 1.00 0.00 O \r\n> ATOM 2486 H GLY C 583 -32.220 28.731 -96.118 1.00 0.00 H \r\n> ATOM 2487 1HA GLY C 583 -34.827 29.370 -95.556 1.00 0.00 H \r\n> ATOM 2488 2HA GLY C 583 -34.128 28.243 -94.408 1.00 0.00 H \r\n> ATOM 2489 N GLY C 584 -33.393 30.221 -93.080 1.00 0.00 N \r\n> ATOM 2490 CA GLY C 584 -32.808 31.270 -92.266 1.00 0.00 C \r\n> ATOM 2491 C GLY C 584 -33.145 31.102 -90.797 1.00 0.00 C \r\n> ATOM 2492 O GLY C 584 -32.406 31.559 -89.925 1.00 0.00 O \r\n> ATOM 2493 OXT GLY C 584 -34.142 30.519 -90.472 1.00 0.00 O \r\n> ATOM 2494 H GLY C 584 -33.850 29.645 -92.633 1.00 0.00 H \r\n> ATOM 2495 1HA GLY C 584 -31.726 31.266 -92.390 1.00 0.00 H \r\n> ATOM 2496 2HA GLY C 584 -33.167 32.240 -92.610 1.00 0.00 H \r\n2538,2633c2538,2633\r\n< HETATM 2498 C1 Glc D 585 -20.737 8.273 -97.039 1.00 0.00 C \r\n< HETATM 2499 C2 Glc D 585 -19.302 8.466 -97.528 1.00 0.00 C \r\n< HETATM 2500 C3 Glc D 585 -19.019 7.661 -98.742 1.00 0.00 C \r\n< HETATM 2501 C4 Glc D 585 -19.184 6.212 -98.318 1.00 0.00 C \r\n< HETATM 2502 O4 Glc D 585 -18.912 5.403 -99.417 1.00 0.00 O \r\n< HETATM 2503 C5 Glc D 585 -20.641 5.969 -97.808 1.00 0.00 C \r\n< HETATM 2504 O5 Glc D 585 -20.917 6.864 -96.710 1.00 0.00 O \r\n< HETATM 2505 O3 Glc D 585 -17.669 7.921 -99.199 1.00 0.00 O \r\n< HETATM 2506 C6 Glc D 585 -20.810 4.504 -97.243 1.00 0.00 C \r\n< HETATM 2507 O6 Glc D 585 -22.153 4.180 -96.731 1.00 0.00 O \r\n< HETATM 2508 N2 Glc D 585 -19.138 9.749 -97.854 1.00 0.00 N \r\n< HETATM 2509 CN2 Glc D 585 -18.139 10.388 -97.293 1.00 0.00 C \r\n< HETATM 2510 CAN2 Glc D 585 -17.873 11.828 -97.604 1.00 0.00 C \r\n< HETATM 2511 OCN2 Glc D 585 -17.431 9.784 -96.484 1.00 0.00 O \r\n< HETATM 2512 H1 Glc D 585 -21.459 8.578 -97.811 1.00 0.00 H \r\n< HETATM 2513 H2 Glc D 585 -18.595 8.171 -96.739 1.00 0.00 H \r\n< HETATM 2514 H3 Glc D 585 -19.725 7.916 -99.546 1.00 0.00 H \r\n< HETATM 2515 H4 Glc D 585 -18.478 5.996 -97.504 1.00 0.00 H \r\n< HETATM 2516 H5 Glc D 585 -21.351 6.165 -98.625 1.00 0.00 H \r\n< HETATM 2517 HO3 Glc D 585 -17.044 7.662 -98.453 1.00 0.00 H \r\n< HETATM 2518 1H6 Glc D 585 -20.085 4.359 -96.429 1.00 0.00 H \r\n< HETATM 2519 2H6 Glc D 585 -20.580 3.805 -98.058 1.00 0.00 H \r\n< HETATM 2520 HO6 Glc D 585 -22.405 4.809 -95.960 1.00 0.00 H \r\n< HETATM 2521 HN2 Glc D 585 -19.756 10.200 -98.482 1.00 0.00 H \r\n< HETATM 2522 1HC2 Glc D 585 -18.824 12.344 -97.795 1.00 0.00 H \r\n< HETATM 2523 2HC2 Glc D 585 -17.274 11.900 -98.523 1.00 0.00 H \r\n< HETATM 2524 3HC2 Glc D 585 -17.301 12.281 -96.783 1.00 0.00 H \r\n< HETATM 2525 C1 Glc D 586 -17.926 4.355 -98.993 1.00 0.00 C \r\n< HETATM 2526 C2 Glc D 586 -17.744 3.360-100.137 1.00 0.00 C \r\n< HETATM 2527 C3 Glc D 586 -16.812 2.263 -99.772 1.00 0.00 C \r\n< HETATM 2528 C4 Glc D 586 -15.476 2.934 -99.510 1.00 0.00 C \r\n< HETATM 2529 O4 Glc D 586 -14.551 1.948 -99.179 1.00 0.00 O \r\n< HETATM 2530 C5 Glc D 586 -15.617 3.965 -98.344 1.00 0.00 C \r\n< HETATM 2531 O5 Glc D 586 -16.626 4.938 -98.687 1.00 0.00 O \r\n< HETATM 2532 O3 Glc D 586 -16.716 1.317-100.866 1.00 0.00 O \r\n< HETATM 2533 C6 Glc D 586 -14.276 4.769 -98.128 1.00 0.00 C \r\n< HETATM 2534 O6 Glc D 586 -14.308 5.767 -97.045 1.00 0.00 O \r\n< HETATM 2535 N2 Glc D 586 -18.927 2.804-100.405 1.00 0.00 N \r\n< HETATM 2536 CN2 Glc D 586 -19.405 2.964-101.615 1.00 0.00 C \r\n< HETATM 2537 CAN2 Glc D 586 -18.650 3.739-102.648 1.00 0.00 C \r\n< HETATM 2538 OCN2 Glc D 586 -20.489 2.445-101.894 1.00 0.00 O \r\n< HETATM 2539 H1 Glc D 586 -18.335 3.836 -98.112 1.00 0.00 H \r\n< HETATM 2540 H2 Glc D 586 -17.346 3.877-101.023 1.00 0.00 H \r\n< HETATM 2541 H3 Glc D 586 -17.169 1.738 -98.875 1.00 0.00 H \r\n< HETATM 2542 H4 Glc D 586 -15.157 3.462-100.420 1.00 0.00 H \r\n< HETATM 2543 H5 Glc D 586 -15.917 3.438 -97.425 1.00 0.00 H \r\n< HETATM 2544 HO3 Glc D 586 -16.369 1.818-101.668 1.00 0.00 H \r\n< HETATM 2545 1H6 Glc D 586 -14.025 5.286 -99.066 1.00 0.00 H \r\n< HETATM 2546 2H6 Glc D 586 -13.485 4.043 -97.897 1.00 0.00 H \r\n< HETATM 2547 HO6 Glc D 586 -15.033 6.471 -97.226 1.00 0.00 H \r\n< HETATM 2548 HN2 Glc D 586 -19.426 2.304 -99.711 1.00 0.00 H \r\n< HETATM 2549 1HC2 Glc D 586 -17.570 3.600-102.494 1.00 0.00 H \r\n< HETATM 2550 2HC2 Glc D 586 -18.859 4.811-102.530 1.00 0.00 H \r\n< HETATM 2551 3HC2 Glc D 586 -18.978 3.432-103.651 1.00 0.00 H \r\n< HETATM 2552 C1 Man D 587 -13.366 2.095-100.087 1.00 0.00 C \r\n< HETATM 2553 C2 Man D 587 -12.189 1.327 -99.489 1.00 0.00 C \r\n< HETATM 2554 C3 Man D 587 -10.963 1.463-100.314 1.00 0.00 C \r\n< HETATM 2555 O3 Man D 587 -9.863 0.766 -99.678 1.00 0.00 O \r\n< HETATM 2556 C4 Man D 587 -11.304 0.840-101.656 1.00 0.00 C \r\n< HETATM 2557 C5 Man D 587 -12.508 1.595-102.305 1.00 0.00 C \r\n< HETATM 2558 O5 Man D 587 -13.639 1.547-101.411 1.00 0.00 O \r\n< HETATM 2559 O2 Man D 587 -12.535 0.029 -99.456 1.00 0.00 O \r\n< HETATM 2560 O4 Man D 587 -10.180 0.921-102.471 1.00 0.00 O \r\n< HETATM 2561 C6 Man D 587 -12.967 0.893-103.643 1.00 0.00 C \r\n< HETATM 2562 O6 Man D 587 -13.918 1.663-104.462 1.00 0.00 O \r\n< HETATM 2563 H1 Man D 587 -13.114 3.168-100.167 1.00 0.00 H \r\n< HETATM 2564 H2 Man D 587 -12.002 1.706 -98.473 1.00 0.00 H \r\n< HETATM 2565 H3 Man D 587 -10.696 2.523-100.433 1.00 0.00 H \r\n< HETATM 2566 H4 Man D 587 -11.582 -0.213-101.500 1.00 0.00 H \r\n< HETATM 2567 H5 Man D 587 -12.227 2.644-102.482 1.00 0.00 H \r\n< HETATM 2568 HO2 Man D 587 -13.348 -0.085 -98.894 1.00 0.00 H \r\n< HETATM 2569 HO4 Man D 587 -10.404 0.509-103.355 1.00 0.00 H \r\n< HETATM 2570 1H6 Man D 587 -13.431 -0.071-103.389 1.00 0.00 H \r\n< HETATM 2571 2H6 Man D 587 -12.068 0.711-104.248 1.00 0.00 H \r\n< HETATM 2572 C1 Man D 588 -8.718 1.731 -99.580 1.00 0.00 C \r\n< HETATM 2573 C2 Man D 588 -7.454 0.958 -99.208 1.00 0.00 C \r\n< HETATM 2574 C3 Man D 588 -7.567 0.324 -97.871 1.00 0.00 C \r\n< HETATM 2575 C4 Man D 588 -7.727 1.471 -96.889 1.00 0.00 C \r\n< HETATM 2576 O4 Man D 588 -7.819 0.938 -95.607 1.00 0.00 O \r\n< HETATM 2577 C5 Man D 588 -9.010 2.294 -97.233 1.00 0.00 C \r\n< HETATM 2578 O5 Man D 588 -8.914 2.781 -98.588 1.00 0.00 O \r\n< HETATM 2579 O2 Man D 588 -6.442 1.840 -99.175 1.00 0.00 O \r\n< HETATM 2580 O3 Man D 588 -6.370 -0.443 -97.588 1.00 0.00 O \r\n< HETATM 2581 C6 Man D 588 -9.137 3.567 -96.308 1.00 0.00 C \r\n< HETATM 2582 O6 Man D 588 -9.223 3.288 -94.864 1.00 0.00 O \r\n< HETATM 2583 H1 Man D 588 -8.592 2.197-100.567 1.00 0.00 H \r\n< HETATM 2584 H2 Man D 588 -7.275 0.189 -99.974 1.00 0.00 H \r\n< HETATM 2585 H3 Man D 588 -8.439 -0.345 -97.834 1.00 0.00 H \r\n< HETATM 2586 H4 Man D 588 -6.849 2.129 -96.963 1.00 0.00 H \r\n< HETATM 2587 HO4 Man D 588 -7.752 -0.107 -95.681 1.00 0.00 H \r\n< HETATM 2588 H5 Man D 588 -9.894 1.645 -97.141 1.00 0.00 H \r\n< HETATM 2589 HO2 Man D 588 -6.341 2.265-100.069 1.00 0.00 H \r\n< HETATM 2590 HO3 Man D 588 -6.288 -1.147 -98.304 1.00 0.00 H \r\n< HETATM 2591 1H6 Man D 588 -10.036 4.125 -96.607 1.00 0.00 H \r\n< HETATM 2592 2H6 Man D 588 -8.251 4.193 -96.481 1.00 0.00 H \r\n< HETATM 2593 HO6 Man D 588 -9.304 4.163 -94.333 1.00 0.00 H \r\n---\r\n> HETATM 2498 C1 Glc D 585 -20.734 8.273 -97.039 1.00 0.00 C \r\n> HETATM 2499 C2 Glc D 585 -19.299 8.466 -97.527 1.00 0.00 C \r\n> HETATM 2500 C3 Glc D 585 -19.015 7.661 -98.741 1.00 0.00 C \r\n> HETATM 2501 C4 Glc D 585 -19.180 6.213 -98.318 1.00 0.00 C \r\n> HETATM 2502 O4 Glc D 585 -18.908 5.403 -99.416 1.00 0.00 O \r\n> HETATM 2503 C5 Glc D 585 -20.637 5.970 -97.808 1.00 0.00 C \r\n> HETATM 2504 O5 Glc D 585 -20.914 6.864 -96.710 1.00 0.00 O \r\n> HETATM 2505 O3 Glc D 585 -17.665 7.921 -99.198 1.00 0.00 O \r\n> HETATM 2506 C6 Glc D 585 -20.807 4.505 -97.243 1.00 0.00 C \r\n> HETATM 2507 O6 Glc D 585 -22.150 4.180 -96.731 1.00 0.00 O \r\n> HETATM 2508 N2 Glc D 585 -19.134 9.749 -97.853 1.00 0.00 N \r\n> HETATM 2509 CN2 Glc D 585 -18.136 10.389 -97.292 1.00 0.00 C \r\n> HETATM 2510 CAN2 Glc D 585 -17.870 11.828 -97.603 1.00 0.00 C \r\n> HETATM 2511 OCN2 Glc D 585 -17.428 9.784 -96.483 1.00 0.00 O \r\n> HETATM 2512 H1 Glc D 585 -21.456 8.578 -97.811 1.00 0.00 H \r\n> HETATM 2513 H2 Glc D 585 -18.592 8.171 -96.738 1.00 0.00 H \r\n> HETATM 2514 H3 Glc D 585 -19.720 7.916 -99.546 1.00 0.00 H \r\n> HETATM 2515 H4 Glc D 585 -18.474 5.996 -97.503 1.00 0.00 H \r\n> HETATM 2516 H5 Glc D 585 -21.347 6.165 -98.625 1.00 0.00 H \r\n> HETATM 2517 HO3 Glc D 585 -17.040 7.662 -98.452 1.00 0.00 H \r\n> HETATM 2518 1H6 Glc D 585 -20.082 4.359 -96.429 1.00 0.00 H \r\n> HETATM 2519 2H6 Glc D 585 -20.577 3.805 -98.058 1.00 0.00 H \r\n> HETATM 2520 HO6 Glc D 585 -22.403 4.810 -95.961 1.00 0.00 H \r\n> HETATM 2521 HN2 Glc D 585 -19.753 10.200 -98.482 1.00 0.00 H \r\n> HETATM 2522 1HC2 Glc D 585 -18.821 12.344 -97.795 1.00 0.00 H \r\n> HETATM 2523 2HC2 Glc D 585 -17.270 11.901 -98.522 1.00 0.00 H \r\n> HETATM 2524 3HC2 Glc D 585 -17.298 12.281 -96.782 1.00 0.00 H \r\n> HETATM 2525 C1 Glc D 586 -17.922 4.355 -98.992 1.00 0.00 C \r\n> HETATM 2526 C2 Glc D 586 -17.740 3.360-100.136 1.00 0.00 C \r\n> HETATM 2527 C3 Glc D 586 -16.808 2.263 -99.771 1.00 0.00 C \r\n> HETATM 2528 C4 Glc D 586 -15.471 2.935 -99.508 1.00 0.00 C \r\n> HETATM 2529 O4 Glc D 586 -14.547 1.948 -99.177 1.00 0.00 O \r\n> HETATM 2530 C5 Glc D 586 -15.614 3.965 -98.342 1.00 0.00 C \r\n> HETATM 2531 O5 Glc D 586 -16.622 4.938 -98.685 1.00 0.00 O \r\n> HETATM 2532 O3 Glc D 586 -16.712 1.317-100.865 1.00 0.00 O \r\n> HETATM 2533 C6 Glc D 586 -14.273 4.769 -98.126 1.00 0.00 C \r\n> HETATM 2534 O6 Glc D 586 -14.305 5.768 -97.043 1.00 0.00 O \r\n> HETATM 2535 N2 Glc D 586 -18.922 2.804-100.404 1.00 0.00 N \r\n> HETATM 2536 CN2 Glc D 586 -19.401 2.965-101.615 1.00 0.00 C \r\n> HETATM 2537 CAN2 Glc D 586 -18.645 3.739-102.647 1.00 0.00 C \r\n> HETATM 2538 OCN2 Glc D 586 -20.484 2.445-101.894 1.00 0.00 O \r\n> HETATM 2539 H1 Glc D 586 -18.331 3.837 -98.112 1.00 0.00 H \r\n> HETATM 2540 H2 Glc D 586 -17.341 3.877-101.022 1.00 0.00 H \r\n> HETATM 2541 H3 Glc D 586 -17.165 1.738 -98.874 1.00 0.00 H \r\n> HETATM 2542 H4 Glc D 586 -15.152 3.462-100.418 1.00 0.00 H \r\n> HETATM 2543 H5 Glc D 586 -15.914 3.438 -97.423 1.00 0.00 H \r\n> HETATM 2544 HO3 Glc D 586 -16.364 1.818-101.666 1.00 0.00 H \r\n> HETATM 2545 1H6 Glc D 586 -14.021 5.287 -99.064 1.00 0.00 H \r\n> HETATM 2546 2H6 Glc D 586 -13.482 4.043 -97.894 1.00 0.00 H \r\n> HETATM 2547 HO6 Glc D 586 -15.030 6.471 -97.224 1.00 0.00 H \r\n> HETATM 2548 HN2 Glc D 586 -19.421 2.304 -99.711 1.00 0.00 H \r\n> HETATM 2549 1HC2 Glc D 586 -17.565 3.601-102.493 1.00 0.00 H \r\n> HETATM 2550 2HC2 Glc D 586 -18.854 4.812-102.529 1.00 0.00 H \r\n> HETATM 2551 3HC2 Glc D 586 -18.973 3.432-103.651 1.00 0.00 H \r\n> HETATM 2552 C1 Man D 587 -13.362 2.095-100.085 1.00 0.00 C \r\n> HETATM 2553 C2 Man D 587 -12.185 1.327 -99.486 1.00 0.00 C \r\n> HETATM 2554 C3 Man D 587 -10.959 1.463-100.310 1.00 0.00 C \r\n> HETATM 2555 O3 Man D 587 -9.859 0.766 -99.674 1.00 0.00 O \r\n> HETATM 2556 C4 Man D 587 -11.299 0.840-101.652 1.00 0.00 C \r\n> HETATM 2557 C5 Man D 587 -12.503 1.595-102.302 1.00 0.00 C \r\n> HETATM 2558 O5 Man D 587 -13.634 1.547-101.409 1.00 0.00 O \r\n> HETATM 2559 O2 Man D 587 -12.531 0.029 -99.453 1.00 0.00 O \r\n> HETATM 2560 O4 Man D 587 -10.175 0.921-102.468 1.00 0.00 O \r\n> HETATM 2561 C6 Man D 587 -12.961 0.893-103.640 1.00 0.00 C \r\n> HETATM 2562 O6 Man D 587 -13.913 1.664-104.460 1.00 0.00 O \r\n> HETATM 2563 H1 Man D 587 -13.109 3.168-100.164 1.00 0.00 H \r\n> HETATM 2564 H2 Man D 587 -11.998 1.706 -98.470 1.00 0.00 H \r\n> HETATM 2565 H3 Man D 587 -10.692 2.523-100.430 1.00 0.00 H \r\n> HETATM 2566 H4 Man D 587 -11.577 -0.213-101.497 1.00 0.00 H \r\n> HETATM 2567 H5 Man D 587 -12.221 2.644-102.479 1.00 0.00 H \r\n> HETATM 2568 HO2 Man D 587 -13.344 -0.085 -98.891 1.00 0.00 H \r\n> HETATM 2569 HO4 Man D 587 -10.399 0.509-103.351 1.00 0.00 H \r\n> HETATM 2570 1H6 Man D 587 -13.425 -0.071-103.386 1.00 0.00 H \r\n> HETATM 2571 2H6 Man D 587 -12.063 0.711-104.246 1.00 0.00 H \r\n> HETATM 2572 C1 Man D 588 -8.714 1.731 -99.576 1.00 0.00 C \r\n> HETATM 2573 C2 Man D 588 -7.450 0.958 -99.204 1.00 0.00 C \r\n> HETATM 2574 C3 Man D 588 -7.563 0.324 -97.866 1.00 0.00 C \r\n> HETATM 2575 C4 Man D 588 -7.724 1.471 -96.885 1.00 0.00 C \r\n> HETATM 2576 O4 Man D 588 -7.816 0.939 -95.603 1.00 0.00 O \r\n> HETATM 2577 C5 Man D 588 -9.007 2.294 -97.229 1.00 0.00 C \r\n> HETATM 2578 O5 Man D 588 -8.910 2.781 -98.584 1.00 0.00 O \r\n> HETATM 2579 O2 Man D 588 -6.438 1.840 -99.170 1.00 0.00 O \r\n> HETATM 2580 O3 Man D 588 -6.367 -0.443 -97.583 1.00 0.00 O \r\n> HETATM 2581 C6 Man D 588 -9.134 3.567 -96.304 1.00 0.00 C \r\n> HETATM 2582 O6 Man D 588 -9.221 3.288 -94.861 1.00 0.00 O \r\n> HETATM 2583 H1 Man D 588 -8.587 2.197-100.563 1.00 0.00 H \r\n> HETATM 2584 H2 Man D 588 -7.271 0.189 -99.970 1.00 0.00 H \r\n> HETATM 2585 H3 Man D 588 -8.436 -0.345 -97.830 1.00 0.00 H \r\n> HETATM 2586 H4 Man D 588 -6.845 2.129 -96.958 1.00 0.00 H \r\n> HETATM 2587 HO4 Man D 588 -7.749 -0.107 -95.677 1.00 0.00 H \r\n> HETATM 2588 H5 Man D 588 -9.891 1.645 -97.138 1.00 0.00 H \r\n> HETATM 2589 HO2 Man D 588 -6.337 2.265-100.064 1.00 0.00 H \r\n> HETATM 2590 HO3 Man D 588 -6.285 -1.147 -98.299 1.00 0.00 H \r\n> HETATM 2591 1H6 Man D 588 -10.033 4.125 -96.603 1.00 0.00 H \r\n> HETATM 2592 2H6 Man D 588 -8.248 4.193 -96.477 1.00 0.00 H \r\n> HETATM 2593 HO6 Man D 588 -9.301 4.163 -94.329 1.00 0.00 H \r\n2635,2676c2635,2676\r\n< HETATM 2595 C1 Man E 589 -13.205 2.352-105.588 1.00 0.00 C \r\n< HETATM 2596 C2 Man E 589 -14.110 3.451-106.144 1.00 0.00 C \r\n< HETATM 2597 C3 Man E 589 -15.356 2.897-106.730 1.00 0.00 C \r\n< HETATM 2598 O3 Man E 589 -16.204 3.978-107.191 1.00 0.00 O \r\n< HETATM 2599 C4 Man E 589 -14.907 2.021-107.887 1.00 0.00 C \r\n< HETATM 2600 C5 Man E 589 -13.976 0.881-107.363 1.00 0.00 C \r\n< HETATM 2601 O5 Man E 589 -12.842 1.465-106.687 1.00 0.00 O \r\n< HETATM 2602 O2 Man E 589 -13.426 4.076-107.116 1.00 0.00 O \r\n< HETATM 2603 O4 Man E 589 -16.040 1.486-108.492 1.00 0.00 O \r\n< HETATM 2604 C6 Man E 589 -13.393 0.028-108.556 1.00 0.00 C \r\n< HETATM 2605 O6 Man E 589 -12.703 0.802-109.604 1.00 0.00 O \r\n< HETATM 2606 H1 Man E 589 -12.271 2.789-105.205 1.00 0.00 H \r\n< HETATM 2607 H2 Man E 589 -14.356 4.149-105.330 1.00 0.00 H \r\n< HETATM 2608 H3 Man E 589 -15.902 2.305-105.981 1.00 0.00 H \r\n< HETATM 2609 H4 Man E 589 -14.350 2.638-108.606 1.00 0.00 H \r\n< HETATM 2610 H5 Man E 589 -14.535 0.248-106.658 1.00 0.00 H \r\n< HETATM 2611 HO2 Man E 589 -12.593 4.468-106.739 1.00 0.00 H \r\n< HETATM 2612 HO4 Man E 589 -16.532 0.945-107.810 1.00 0.00 H \r\n< HETATM 2613 1H6 Man E 589 -14.219 -0.527-109.024 1.00 0.00 H \r\n< HETATM 2614 2H6 Man E 589 -12.674 -0.687-108.134 1.00 0.00 H \r\n< HETATM 2615 C1 Man E 590 -17.107 4.353-106.054 1.00 0.00 C \r\n< HETATM 2616 C2 Man E 590 -18.301 5.130-106.610 1.00 0.00 C \r\n< HETATM 2617 C3 Man E 590 -17.883 6.409-107.238 1.00 0.00 C \r\n< HETATM 2618 C4 Man E 590 -17.264 7.227-106.118 1.00 0.00 C \r\n< HETATM 2619 O4 Man E 590 -16.868 8.454-106.643 1.00 0.00 O \r\n< HETATM 2620 C5 Man E 590 -16.038 6.468-105.516 1.00 0.00 C \r\n< HETATM 2621 O5 Man E 590 -16.466 5.177-105.036 1.00 0.00 O \r\n< HETATM 2622 O2 Man E 590 -19.111 5.410-105.577 1.00 0.00 O \r\n< HETATM 2623 O3 Man E 590 -19.038 7.081-107.799 1.00 0.00 O \r\n< HETATM 2624 C6 Man E 590 -15.448 7.235-104.270 1.00 0.00 C \r\n< HETATM 2625 O6 Man E 590 -14.972 8.603-104.541 1.00 0.00 O \r\n< HETATM 2626 H1 Man E 590 -17.458 3.422-105.586 1.00 0.00 H \r\n< HETATM 2627 H2 Man E 590 -18.816 4.500-107.351 1.00 0.00 H \r\n< HETATM 2628 H3 Man E 590 -17.151 6.224-108.038 1.00 0.00 H \r\n< HETATM 2629 H4 Man E 590 -18.015 7.379-105.330 1.00 0.00 H \r\n< HETATM 2630 HO4 Man E 590 -17.109 8.466-107.666 1.00 0.00 H \r\n< HETATM 2631 H5 Man E 590 -15.275 6.332-106.298 1.00 0.00 H \r\n< HETATM 2632 HO2 Man E 590 -19.903 5.917-105.902 1.00 0.00 H \r\n< HETATM 2633 HO3 Man E 590 -19.437 6.465-108.490 1.00 0.00 H \r\n< HETATM 2634 1H6 Man E 590 -14.609 6.651-103.867 1.00 0.00 H \r\n< HETATM 2635 2H6 Man E 590 -16.240 7.296-103.511 1.00 0.00 H \r\n< HETATM 2636 HO6 Man E 590 -15.739 9.188-104.893 1.00 0.00 H \r\n---\r\n> HETATM 2595 C1 Man E 589 -13.199 2.352-105.585 1.00 0.00 C \r\n> HETATM 2596 C2 Man E 589 -14.103 3.451-106.141 1.00 0.00 C \r\n> HETATM 2597 C3 Man E 589 -15.349 2.897-106.728 1.00 0.00 C \r\n> HETATM 2598 O3 Man E 589 -16.197 3.978-107.189 1.00 0.00 O \r\n> HETATM 2599 C4 Man E 589 -14.900 2.022-107.885 1.00 0.00 C \r\n> HETATM 2600 C5 Man E 589 -13.969 0.882-107.361 1.00 0.00 C \r\n> HETATM 2601 O5 Man E 589 -12.836 1.465-106.684 1.00 0.00 O \r\n> HETATM 2602 O2 Man E 589 -13.419 4.076-107.113 1.00 0.00 O \r\n> HETATM 2603 O4 Man E 589 -16.033 1.486-108.491 1.00 0.00 O \r\n> HETATM 2604 C6 Man E 589 -13.385 0.028-108.554 1.00 0.00 C \r\n> HETATM 2605 O6 Man E 589 -12.696 0.802-109.601 1.00 0.00 O \r\n> HETATM 2606 H1 Man E 589 -12.265 2.790-105.202 1.00 0.00 H \r\n> HETATM 2607 H2 Man E 589 -14.350 4.149-105.327 1.00 0.00 H \r\n> HETATM 2608 H3 Man E 589 -15.896 2.306-105.980 1.00 0.00 H \r\n> HETATM 2609 H4 Man E 589 -14.343 2.639-108.604 1.00 0.00 H \r\n> HETATM 2610 H5 Man E 589 -14.528 0.249-106.656 1.00 0.00 H \r\n> HETATM 2611 HO2 Man E 589 -12.586 4.468-106.736 1.00 0.00 H \r\n> HETATM 2612 HO4 Man E 589 -16.525 0.946-107.809 1.00 0.00 H \r\n> HETATM 2613 1H6 Man E 589 -14.212 -0.526-109.022 1.00 0.00 H \r\n> HETATM 2614 2H6 Man E 589 -12.667 -0.686-108.132 1.00 0.00 H \r\n> HETATM 2615 C1 Man E 590 -17.101 4.354-106.053 1.00 0.00 C \r\n> HETATM 2616 C2 Man E 590 -18.294 5.131-106.609 1.00 0.00 C \r\n> HETATM 2617 C3 Man E 590 -17.876 6.409-107.237 1.00 0.00 C \r\n> HETATM 2618 C4 Man E 590 -17.258 7.228-106.117 1.00 0.00 C \r\n> HETATM 2619 O4 Man E 590 -16.862 8.454-106.642 1.00 0.00 O \r\n> HETATM 2620 C5 Man E 590 -16.032 6.469-105.515 1.00 0.00 C \r\n> HETATM 2621 O5 Man E 590 -16.460 5.177-105.035 1.00 0.00 O \r\n> HETATM 2622 O2 Man E 590 -19.105 5.410-105.577 1.00 0.00 O \r\n> HETATM 2623 O3 Man E 590 -19.031 7.081-107.799 1.00 0.00 O \r\n> HETATM 2624 C6 Man E 590 -15.443 7.236-104.268 1.00 0.00 C \r\n> HETATM 2625 O6 Man E 590 -14.966 8.603-104.539 1.00 0.00 O \r\n> HETATM 2626 H1 Man E 590 -17.452 3.423-105.585 1.00 0.00 H \r\n> HETATM 2627 H2 Man E 590 -18.809 4.500-107.350 1.00 0.00 H \r\n> HETATM 2628 H3 Man E 590 -17.145 6.225-108.036 1.00 0.00 H \r\n> HETATM 2629 H4 Man E 590 -18.009 7.379-105.329 1.00 0.00 H \r\n> HETATM 2630 HO4 Man E 590 -17.102 8.467-107.664 1.00 0.00 H \r\n> HETATM 2631 H5 Man E 590 -15.269 6.332-106.296 1.00 0.00 H \r\n> HETATM 2632 HO2 Man E 590 -19.897 5.918-105.902 1.00 0.00 H \r\n> HETATM 2633 HO3 Man E 590 -19.430 6.466-108.489 1.00 0.00 H \r\n> HETATM 2634 1H6 Man E 590 -14.603 6.652-103.865 1.00 0.00 H \r\n> HETATM 2635 2H6 Man E 590 -16.235 7.297-103.509 1.00 0.00 H \r\n> HETATM 2636 HO6 Man E 590 -15.733 9.188-104.891 1.00 0.00 H \r\n2678,2699c2678,2699\r\n< HETATM 2638 C1 Man F 591 -12.814 0.107-110.928 1.00 0.00 C \r\n< HETATM 2639 C2 Man F 591 -11.784 0.705-111.885 1.00 0.00 C \r\n< HETATM 2640 C3 Man F 591 -12.049 2.141-112.156 1.00 0.00 C \r\n< HETATM 2641 C4 Man F 591 -13.407 2.182-112.833 1.00 0.00 C \r\n< HETATM 2642 O4 Man F 591 -13.706 3.508-113.131 1.00 0.00 O \r\n< HETATM 2643 C5 Man F 591 -14.494 1.576-111.889 1.00 0.00 C \r\n< HETATM 2644 O5 Man F 591 -14.128 0.222-111.547 1.00 0.00 O \r\n< HETATM 2645 O2 Man F 591 -11.877 0.032-113.043 1.00 0.00 O \r\n< HETATM 2646 O3 Man F 591 -11.017 2.677-113.020 1.00 0.00 O \r\n< HETATM 2647 C6 Man F 591 -15.895 1.490-112.611 1.00 0.00 C \r\n< HETATM 2648 O6 Man F 591 -15.924 0.662-113.829 1.00 0.00 O \r\n< HETATM 2649 H1 Man F 591 -12.619 -0.966-110.787 1.00 0.00 H \r\n< HETATM 2650 H2 Man F 591 -10.783 0.586-111.444 1.00 0.00 H \r\n< HETATM 2651 H3 Man F 591 -12.064 2.712-111.216 1.00 0.00 H \r\n< HETATM 2652 H4 Man F 591 -13.363 1.588-113.758 1.00 0.00 H \r\n< HETATM 2653 HO4 Man F 591 -14.592 3.765-112.630 1.00 0.00 H \r\n< HETATM 2654 H5 Man F 591 -14.556 2.179-110.970 1.00 0.00 H \r\n< HETATM 2655 HO2 Man F 591 -11.218 0.395-113.694 1.00 0.00 H \r\n< HETATM 2656 HO3 Man F 591 -10.138 2.567-112.542 1.00 0.00 H \r\n< HETATM 2657 1H6 Man F 591 -16.212 2.509-112.879 1.00 0.00 H \r\n< HETATM 2658 2H6 Man F 591 -16.614 1.067-111.896 1.00 0.00 H \r\n< HETATM 2659 HO6 Man F 591 -15.660 -0.306-113.613 1.00 0.00 H \r\n---\r\n> HETATM 2638 C1 Man F 591 -12.806 0.108-110.925 1.00 0.00 C \r\n> HETATM 2639 C2 Man F 591 -11.776 0.706-111.882 1.00 0.00 C \r\n> HETATM 2640 C3 Man F 591 -12.041 2.141-112.153 1.00 0.00 C \r\n> HETATM 2641 C4 Man F 591 -13.399 2.182-112.831 1.00 0.00 C \r\n> HETATM 2642 O4 Man F 591 -13.697 3.509-113.128 1.00 0.00 O \r\n> HETATM 2643 C5 Man F 591 -14.486 1.576-111.886 1.00 0.00 C \r\n> HETATM 2644 O5 Man F 591 -14.120 0.223-111.545 1.00 0.00 O \r\n> HETATM 2645 O2 Man F 591 -11.868 0.032-113.040 1.00 0.00 O \r\n> HETATM 2646 O3 Man F 591 -11.009 2.677-113.016 1.00 0.00 O \r\n> HETATM 2647 C6 Man F 591 -15.887 1.491-112.610 1.00 0.00 C \r\n> HETATM 2648 O6 Man F 591 -15.916 0.663-113.828 1.00 0.00 O \r\n> HETATM 2649 H1 Man F 591 -12.611 -0.966-110.784 1.00 0.00 H \r\n> HETATM 2650 H2 Man F 591 -10.775 0.587-111.441 1.00 0.00 H \r\n> HETATM 2651 H3 Man F 591 -12.056 2.713-111.213 1.00 0.00 H \r\n> HETATM 2652 H4 Man F 591 -13.354 1.589-113.755 1.00 0.00 H \r\n> HETATM 2653 HO4 Man F 591 -14.583 3.766-112.628 1.00 0.00 H \r\n> HETATM 2654 H5 Man F 591 -14.548 2.180-110.968 1.00 0.00 H \r\n> HETATM 2655 HO2 Man F 591 -11.209 0.396-113.691 1.00 0.00 H \r\n> HETATM 2656 HO3 Man F 591 -10.129 2.568-112.538 1.00 0.00 H \r\n> HETATM 2657 1H6 Man F 591 -16.203 2.509-112.878 1.00 0.00 H \r\n> HETATM 2658 2H6 Man F 591 -16.606 1.067-111.895 1.00 0.00 H \r\n> HETATM 2659 HO6 Man F 591 -15.651 -0.305-113.611 1.00 0.00 H \r\n2701,2796c2701,2796\r\n< HETATM 2661 C1 Glc G 592 -18.140 14.865 -83.364 1.00 0.00 C \r\n< HETATM 2662 C2 Glc G 592 -16.743 15.247 -83.849 1.00 0.00 C \r\n< HETATM 2663 C3 Glc G 592 -15.913 15.812 -82.756 1.00 0.00 C \r\n< HETATM 2664 C4 Glc G 592 -16.625 17.079 -82.319 1.00 0.00 C \r\n< HETATM 2665 O4 Glc G 592 -15.881 17.669 -81.302 1.00 0.00 O \r\n< HETATM 2666 C5 Glc G 592 -18.064 16.736 -81.815 1.00 0.00 C \r\n< HETATM 2667 O5 Glc G 592 -18.792 16.071 -82.869 1.00 0.00 O \r\n< HETATM 2668 O3 Glc G 592 -14.583 16.103 -83.250 1.00 0.00 O \r\n< HETATM 2669 C6 Glc G 592 -18.874 18.046 -81.470 1.00 0.00 C \r\n< HETATM 2670 O6 Glc G 592 -20.257 17.827 -81.011 1.00 0.00 O \r\n< HETATM 2671 N2 Glc G 592 -16.132 14.142 -84.282 1.00 0.00 N \r\n< HETATM 2672 CN2 Glc G 592 -15.386 14.249 -85.355 1.00 0.00 C \r\n< HETATM 2673 CAN2 Glc G 592 -14.278 13.280 -85.625 1.00 0.00 C \r\n< HETATM 2674 OCN2 Glc G 592 -15.627 15.158 -86.153 1.00 0.00 O \r\n< HETATM 2675 H1 Glc G 592 -18.087 14.108 -82.568 1.00 0.00 H \r\n< HETATM 2676 H2 Glc G 592 -16.816 15.992 -84.656 1.00 0.00 H \r\n< HETATM 2677 H3 Glc G 592 -15.838 15.098 -81.923 1.00 0.00 H \r\n< HETATM 2678 H4 Glc G 592 -16.698 17.762 -83.178 1.00 0.00 H \r\n< HETATM 2679 H5 Glc G 592 -17.995 16.069 -80.942 1.00 0.00 H \r\n< HETATM 2680 HO3 Glc G 592 -14.674 16.809 -83.963 1.00 0.00 H \r\n< HETATM 2681 1H6 Glc G 592 -18.905 18.683 -82.366 1.00 0.00 H \r\n< HETATM 2682 2H6 Glc G 592 -18.332 18.573 -80.673 1.00 0.00 H \r\n< HETATM 2683 HO6 Glc G 592 -20.803 17.338 -81.731 1.00 0.00 H \r\n< HETATM 2684 HN2 Glc G 592 -16.252 13.275 -83.817 1.00 0.00 H \r\n< HETATM 2685 1HC2 Glc G 592 -14.557 12.288 -85.240 1.00 0.00 H \r\n< HETATM 2686 2HC2 Glc G 592 -13.375 13.595 -85.084 1.00 0.00 H \r\n< HETATM 2687 3HC2 Glc G 592 -14.052 13.270 -86.700 1.00 0.00 H \r\n< HETATM 2688 C1 Glc G 593 -15.124 18.825 -81.885 1.00 0.00 C \r\n< HETATM 2689 C2 Glc G 593 -14.489 19.621 -80.747 1.00 0.00 C \r\n< HETATM 2690 C3 Glc G 593 -13.757 20.813 -81.247 1.00 0.00 C \r\n< HETATM 2691 C4 Glc G 593 -12.644 20.268 -82.124 1.00 0.00 C \r\n< HETATM 2692 O4 Glc G 593 -11.906 21.343 -82.610 1.00 0.00 O \r\n< HETATM 2693 C5 Glc G 593 -13.250 19.441 -83.304 1.00 0.00 C \r\n< HETATM 2694 O5 Glc G 593 -14.059 18.372 -82.772 1.00 0.00 O \r\n< HETATM 2695 O3 Glc G 593 -13.221 21.565 -80.130 1.00 0.00 O \r\n< HETATM 2696 C6 Glc G 593 -12.115 18.757 -84.163 1.00 0.00 C \r\n< HETATM 2697 O6 Glc G 593 -12.588 17.976 -85.319 1.00 0.00 O \r\n< HETATM 2698 N2 Glc G 593 -15.461 20.059 -79.946 1.00 0.00 N \r\n< HETATM 2699 CN2 Glc G 593 -15.407 19.705 -78.684 1.00 0.00 C \r\n< HETATM 2700 CAN2 Glc G 593 -16.372 20.258 -77.685 1.00 0.00 C \r\n< HETATM 2701 OCN2 Glc G 593 -14.550 18.886 -78.338 1.00 0.00 O \r\n< HETATM 2702 H1 Glc G 593 -15.837 19.461 -82.430 1.00 0.00 H \r\n< HETATM 2703 H2 Glc G 593 -13.784 18.985 -80.192 1.00 0.00 H \r\n< HETATM 2704 H3 Glc G 593 -14.429 21.461 -81.827 1.00 0.00 H \r\n< HETATM 2705 H4 Glc G 593 -12.002 19.611 -81.520 1.00 0.00 H \r\n< HETATM 2706 H5 Glc G 593 -13.877 20.099 -83.925 1.00 0.00 H \r\n< HETATM 2707 HO3 Glc G 593 -13.999 21.840 -79.552 1.00 0.00 H \r\n< HETATM 2708 1H6 Glc G 593 -11.537 18.090 -83.508 1.00 0.00 H \r\n< HETATM 2709 2H6 Glc G 593 -11.457 19.552 -84.538 1.00 0.00 H \r\n< HETATM 2710 HO6 Glc G 593 -11.793 17.569 -85.827 1.00 0.00 H \r\n< HETATM 2711 HN2 Glc G 593 -16.200 20.617 -80.296 1.00 0.00 H \r\n< HETATM 2712 1HC2 Glc G 593 -17.343 20.431 -78.169 1.00 0.00 H \r\n< HETATM 2713 2HC2 Glc G 593 -16.010 21.231 -77.323 1.00 0.00 H \r\n< HETATM 2714 3HC2 Glc G 593 -16.442 19.576 -76.826 1.00 0.00 H \r\n< HETATM 2715 C1 Man G 594 -10.696 21.511 -81.740 1.00 0.00 C \r\n< HETATM 2716 C2 Man G 594 -9.539 20.719 -82.348 1.00 0.00 C \r\n< HETATM 2717 C3 Man G 594 -8.314 20.803 -81.514 1.00 0.00 C \r\n< HETATM 2718 O3 Man G 594 -7.266 19.992 -82.098 1.00 0.00 O \r\n< HETATM 2719 C4 Man G 594 -7.929 22.271 -81.504 1.00 0.00 C \r\n< HETATM 2720 C5 Man G 594 -9.087 23.123 -80.891 1.00 0.00 C \r\n< HETATM 2721 O5 Man G 594 -10.292 22.910 -81.657 1.00 0.00 O \r\n< HETATM 2722 O2 Man G 594 -9.273 21.258 -83.548 1.00 0.00 O \r\n< HETATM 2723 O4 Man G 594 -6.768 22.412 -80.749 1.00 0.00 O \r\n< HETATM 2724 C6 Man G 594 -8.769 24.667 -80.981 1.00 0.00 C \r\n< HETATM 2725 O6 Man G 594 -9.795 25.554 -80.405 1.00 0.00 O \r\n< HETATM 2726 H1 Man G 594 -10.929 21.124 -80.733 1.00 0.00 H \r\n< HETATM 2727 H2 Man G 594 -9.850 19.668 -82.453 1.00 0.00 H \r\n< HETATM 2728 H3 Man G 594 -8.518 20.446 -80.493 1.00 0.00 H \r\n< HETATM 2729 H4 Man G 594 -7.749 22.601 -82.537 1.00 0.00 H \r\n< HETATM 2730 H5 Man G 594 -9.257 22.811 -79.849 1.00 0.00 H \r\n< HETATM 2731 HO2 Man G 594 -9.191 22.246 -83.458 1.00 0.00 H \r\n< HETATM 2732 HO4 Man G 594 -6.518 23.380 -80.739 1.00 0.00 H \r\n< HETATM 2733 1H6 Man G 594 -8.636 24.935 -82.039 1.00 0.00 H \r\n< HETATM 2734 2H6 Man G 594 -7.828 24.845 -80.444 1.00 0.00 H \r\n< HETATM 2735 C1 Man G 595 -6.855 18.980 -81.070 1.00 0.00 C \r\n< HETATM 2736 C2 Man G 595 -5.582 18.283 -81.546 1.00 0.00 C \r\n< HETATM 2737 C3 Man G 595 -5.805 17.519 -82.799 1.00 0.00 C \r\n< HETATM 2738 C4 Man G 595 -6.827 16.453 -82.448 1.00 0.00 C \r\n< HETATM 2739 O4 Man G 595 -7.065 15.687 -83.586 1.00 0.00 O \r\n< HETATM 2740 C5 Man G 595 -8.149 17.122 -81.952 1.00 0.00 C \r\n< HETATM 2741 O5 Man G 595 -7.861 17.958 -80.811 1.00 0.00 O \r\n< HETATM 2742 O2 Man G 595 -5.215 17.421 -80.584 1.00 0.00 O \r\n< HETATM 2743 O3 Man G 595 -4.560 16.926 -83.240 1.00 0.00 O \r\n< HETATM 2744 C6 Man G 595 -9.188 16.040 -81.462 1.00 0.00 C \r\n< HETATM 2745 O6 Man G 595 -8.738 15.199 -80.339 1.00 0.00 O \r\n< HETATM 2746 H1 Man G 595 -6.653 19.521 -80.134 1.00 0.00 H \r\n< HETATM 2747 H2 Man G 595 -4.803 19.043 -81.704 1.00 0.00 H \r\n< HETATM 2748 H3 Man G 595 -6.188 18.182 -83.590 1.00 0.00 H \r\n< HETATM 2749 H4 Man G 595 -6.422 15.820 -81.646 1.00 0.00 H \r\n< HETATM 2750 HO4 Man G 595 -8.085 15.765 -83.825 1.00 0.00 H \r\n< HETATM 2751 H5 Man G 595 -8.570 17.741 -82.760 1.00 0.00 H \r\n< HETATM 2752 HO2 Man G 595 -5.046 17.916 -79.738 1.00 0.00 H \r\n< HETATM 2753 HO3 Man G 595 -3.907 17.676 -83.397 1.00 0.00 H \r\n< HETATM 2754 1H6 Man G 595 -9.431 15.381 -82.309 1.00 0.00 H \r\n< HETATM 2755 2H6 Man G 595 -10.097 16.569 -81.147 1.00 0.00 H \r\n< HETATM 2756 HO6 Man G 595 -9.464 14.520 -80.084 1.00 0.00 H \r\n---\r\n> HETATM 2661 C1 Glc G 592 -18.131 14.805 -83.373 1.00 0.00 C \r\n> HETATM 2662 C2 Glc G 592 -16.737 15.163 -83.884 1.00 0.00 C \r\n> HETATM 2663 C3 Glc G 592 -15.873 15.700 -82.804 1.00 0.00 C \r\n> HETATM 2664 C4 Glc G 592 -16.550 16.976 -82.338 1.00 0.00 C \r\n> HETATM 2665 O4 Glc G 592 -15.772 17.540 -81.333 1.00 0.00 O \r\n> HETATM 2666 C5 Glc G 592 -17.984 16.658 -81.808 1.00 0.00 C \r\n> HETATM 2667 O5 Glc G 592 -18.748 16.019 -82.852 1.00 0.00 O \r\n> HETATM 2668 O3 Glc G 592 -14.548 15.969 -83.323 1.00 0.00 O \r\n> HETATM 2669 C6 Glc G 592 -18.760 17.980 -81.432 1.00 0.00 C \r\n> HETATM 2670 O6 Glc G 592 -20.135 17.784 -80.941 1.00 0.00 O \r\n> HETATM 2671 N2 Glc G 592 -16.159 14.051 -84.340 1.00 0.00 N \r\n> HETATM 2672 CN2 Glc G 592 -15.405 14.160 -85.409 1.00 0.00 C \r\n> HETATM 2673 CAN2 Glc G 592 -14.314 13.174 -85.688 1.00 0.00 C \r\n> HETATM 2674 OCN2 Glc G 592 -15.626 15.085 -86.194 1.00 0.00 O \r\n> HETATM 2675 H1 Glc G 592 -18.077 14.039 -82.585 1.00 0.00 H \r\n> HETATM 2676 H2 Glc G 592 -16.812 15.918 -84.681 1.00 0.00 H \r\n> HETATM 2677 H3 Glc G 592 -15.795 14.976 -81.979 1.00 0.00 H \r\n> HETATM 2678 H4 Glc G 592 -16.627 17.670 -83.189 1.00 0.00 H \r\n> HETATM 2679 H5 Glc G 592 -17.910 15.981 -80.943 1.00 0.00 H \r\n> HETATM 2680 HO3 Glc G 592 -14.640 16.682 -84.029 1.00 0.00 H \r\n> HETATM 2681 1H6 Glc G 592 -18.801 18.625 -82.322 1.00 0.00 H \r\n> HETATM 2682 2H6 Glc G 592 -18.188 18.490 -80.646 1.00 0.00 H \r\n> HETATM 2683 HO6 Glc G 592 -20.707 17.311 -81.650 1.00 0.00 H \r\n> HETATM 2684 HN2 Glc G 592 -16.306 13.177 -83.897 1.00 0.00 H \r\n> HETATM 2685 1HC2 Glc G 592 -14.614 12.182 -85.320 1.00 0.00 H \r\n> HETATM 2686 2HC2 Glc G 592 -13.408 13.464 -85.140 1.00 0.00 H \r\n> HETATM 2687 3HC2 Glc G 592 -14.084 13.176 -86.763 1.00 0.00 H \r\n> HETATM 2688 C1 Glc G 593 -15.017 18.699 -81.916 1.00 0.00 C \r\n> HETATM 2689 C2 Glc G 593 -14.317 19.449 -80.785 1.00 0.00 C \r\n> HETATM 2690 C3 Glc G 593 -13.584 20.641 -81.283 1.00 0.00 C \r\n> HETATM 2691 C4 Glc G 593 -12.521 20.100 -82.223 1.00 0.00 C \r\n> HETATM 2692 O4 Glc G 593 -11.783 21.174 -82.711 1.00 0.00 O \r\n> HETATM 2693 C5 Glc G 593 -13.194 19.319 -83.398 1.00 0.00 C \r\n> HETATM 2694 O5 Glc G 593 -14.001 18.250 -82.860 1.00 0.00 O \r\n> HETATM 2695 O3 Glc G 593 -12.985 21.350 -80.170 1.00 0.00 O \r\n> HETATM 2696 C6 Glc G 593 -12.112 18.638 -84.324 1.00 0.00 C \r\n> HETATM 2697 O6 Glc G 593 -12.650 17.900 -85.480 1.00 0.00 O \r\n> HETATM 2698 N2 Glc G 593 -15.245 19.883 -79.930 1.00 0.00 N \r\n> HETATM 2699 CN2 Glc G 593 -15.143 19.493 -78.682 1.00 0.00 C \r\n> HETATM 2700 CAN2 Glc G 593 -16.052 20.035 -77.626 1.00 0.00 C \r\n> HETATM 2701 OCN2 Glc G 593 -14.288 18.648 -78.396 1.00 0.00 O \r\n> HETATM 2702 H1 Glc G 593 -15.740 19.363 -82.411 1.00 0.00 H \r\n> HETATM 2703 H2 Glc G 593 -13.603 18.784 -80.279 1.00 0.00 H \r\n> HETATM 2704 H3 Glc G 593 -14.267 21.318 -81.815 1.00 0.00 H \r\n> HETATM 2705 H4 Glc G 593 -11.867 19.413 -81.666 1.00 0.00 H \r\n> HETATM 2706 H5 Glc G 593 -13.834 20.006 -83.972 1.00 0.00 H \r\n> HETATM 2707 HO3 Glc G 593 -13.731 21.623 -79.551 1.00 0.00 H \r\n> HETATM 2708 1H6 Glc G 593 -11.520 17.941 -83.714 1.00 0.00 H \r\n> HETATM 2709 2H6 Glc G 593 -11.454 19.431 -84.705 1.00 0.00 H \r\n> HETATM 2710 HO6 Glc G 593 -11.887 17.492 -86.033 1.00 0.00 H \r\n> HETATM 2711 HN2 Glc G 593 -15.988 20.464 -80.232 1.00 0.00 H \r\n> HETATM 2712 1HC2 Glc G 593 -17.040 20.240 -78.063 1.00 0.00 H \r\n> HETATM 2713 2HC2 Glc G 593 -15.656 20.991 -77.255 1.00 0.00 H \r\n> HETATM 2714 3HC2 Glc G 593 -16.098 19.331 -76.784 1.00 0.00 H \r\n> HETATM 2715 C1 Man G 594 -10.529 21.288 -81.896 1.00 0.00 C \r\n> HETATM 2716 C2 Man G 594 -9.418 20.502 -82.590 1.00 0.00 C \r\n> HETATM 2717 C3 Man G 594 -8.152 20.533 -81.816 1.00 0.00 C \r\n> HETATM 2718 O3 Man G 594 -7.149 19.728 -82.481 1.00 0.00 O \r\n> HETATM 2719 C4 Man G 594 -7.740 21.993 -81.769 1.00 0.00 C \r\n> HETATM 2720 C5 Man G 594 -8.851 22.840 -81.067 1.00 0.00 C \r\n> HETATM 2721 O5 Man G 594 -10.096 22.676 -81.780 1.00 0.00 O \r\n> HETATM 2722 O2 Man G 594 -9.201 21.083 -83.781 1.00 0.00 O \r\n> HETATM 2723 O4 Man G 594 -6.542 22.086 -81.067 1.00 0.00 O \r\n> HETATM 2724 C6 Man G 594 -8.510 24.380 -81.114 1.00 0.00 C \r\n> HETATM 2725 O6 Man G 594 -9.490 25.260 -80.455 1.00 0.00 O \r\n> HETATM 2726 H1 Man G 594 -10.720 20.866 -80.894 1.00 0.00 H \r\n> HETATM 2727 H2 Man G 594 -9.753 19.461 -82.720 1.00 0.00 H \r\n> HETATM 2728 H3 Man G 594 -8.313 20.140 -80.800 1.00 0.00 H \r\n> HETATM 2729 H4 Man G 594 -7.606 22.360 -82.797 1.00 0.00 H \r\n> HETATM 2730 H5 Man G 594 -8.976 22.490 -80.031 1.00 0.00 H \r\n> HETATM 2731 HO2 Man G 594 -9.094 22.064 -83.658 1.00 0.00 H \r\n> HETATM 2732 HO4 Man G 594 -6.274 23.049 -81.033 1.00 0.00 H \r\n> HETATM 2733 1H6 Man G 594 -8.424 24.687 -82.166 1.00 0.00 H \r\n> HETATM 2734 2H6 Man G 594 -7.540 24.521 -80.618 1.00 0.00 H \r\n> HETATM 2735 C1 Man G 595 -6.711 18.667 -81.516 1.00 0.00 C \r\n> HETATM 2736 C2 Man G 595 -5.474 17.970 -82.079 1.00 0.00 C \r\n> HETATM 2737 C3 Man G 595 -5.768 17.263 -83.351 1.00 0.00 C \r\n> HETATM 2738 C4 Man G 595 -6.793 16.200 -82.998 1.00 0.00 C \r\n> HETATM 2739 O4 Man G 595 -7.097 15.487 -84.154 1.00 0.00 O \r\n> HETATM 2740 C5 Man G 595 -8.079 16.870 -82.414 1.00 0.00 C \r\n> HETATM 2741 O5 Man G 595 -7.724 17.652 -81.254 1.00 0.00 O \r\n> HETATM 2742 O2 Man G 595 -5.080 17.061 -81.172 1.00 0.00 O \r\n> HETATM 2743 O3 Man G 595 -4.555 16.668 -83.873 1.00 0.00 O \r\n> HETATM 2744 C6 Man G 595 -9.114 15.786 -81.922 1.00 0.00 C \r\n> HETATM 2745 O6 Man G 595 -8.629 14.891 -80.857 1.00 0.00 O \r\n> HETATM 2746 H1 Man G 595 -6.457 19.165 -80.569 1.00 0.00 H \r\n> HETATM 2747 H2 Man G 595 -4.689 18.723 -82.241 1.00 0.00 H \r\n> HETATM 2748 H3 Man G 595 -6.174 17.965 -84.095 1.00 0.00 H \r\n> HETATM 2749 H4 Man G 595 -6.364 15.528 -82.242 1.00 0.00 H \r\n> HETATM 2750 HO4 Man G 595 -8.124 15.592 -84.343 1.00 0.00 H \r\n> HETATM 2751 H5 Man G 595 -8.524 17.530 -83.176 1.00 0.00 H \r\n> HETATM 2752 HO2 Man G 595 -4.864 17.518 -80.314 1.00 0.00 H \r\n> HETATM 2753 HO3 Man G 595 -3.896 17.414 -84.029 1.00 0.00 H \r\n> HETATM 2754 1H6 Man G 595 -9.408 15.168 -82.784 1.00 0.00 H \r\n> HETATM 2755 2H6 Man G 595 -9.998 16.316 -81.543 1.00 0.00 H \r\n> HETATM 2756 HO6 Man G 595 -9.355 14.214 -80.598 1.00 0.00 H \r\n2798,2839c2798,2839\r\n< HETATM 2758 C1 Man H 596 -9.294 26.967 -80.345 1.00 0.00 C \r\n< HETATM 2759 C2 Man H 596 -10.282 27.805 -79.536 1.00 0.00 C \r\n< HETATM 2760 C3 Man H 596 -11.614 27.873 -80.188 1.00 0.00 C \r\n< HETATM 2761 O3 Man H 596 -12.530 28.628 -79.357 1.00 0.00 O \r\n< HETATM 2762 C4 Man H 596 -11.380 28.568 -81.518 1.00 0.00 C \r\n< HETATM 2763 C5 Man H 596 -10.371 27.744 -82.380 1.00 0.00 C \r\n< HETATM 2764 O5 Man H 596 -9.134 27.592 -81.653 1.00 0.00 O \r\n< HETATM 2765 O2 Man H 596 -9.782 29.049 -79.462 1.00 0.00 O \r\n< HETATM 2766 O4 Man H 596 -12.603 28.680 -82.172 1.00 0.00 O \r\n< HETATM 2767 C6 Man H 596 -10.011 28.504 -83.718 1.00 0.00 C \r\n< HETATM 2768 O6 Man H 596 -9.358 29.812 -83.541 1.00 0.00 O \r\n< HETATM 2769 H1 Man H 596 -8.306 26.976 -79.861 1.00 0.00 H \r\n< HETATM 2770 H2 Man H 596 -10.378 27.363 -78.533 1.00 0.00 H \r\n< HETATM 2771 H3 Man H 596 -12.019 26.862 -80.342 1.00 0.00 H \r\n< HETATM 2772 H4 Man H 596 -10.960 29.567 -81.329 1.00 0.00 H \r\n< HETATM 2773 H5 Man H 596 -10.796 26.751 -82.589 1.00 0.00 H \r\n< HETATM 2774 HO2 Man H 596 -8.895 29.025 -79.014 1.00 0.00 H \r\n< HETATM 2775 HO4 Man H 596 -12.446 29.123 -83.055 1.00 0.00 H \r\n< HETATM 2776 1H6 Man H 596 -10.937 28.654 -84.292 1.00 0.00 H \r\n< HETATM 2777 2H6 Man H 596 -9.332 27.861 -84.293 1.00 0.00 H \r\n< HETATM 2778 C1 Man H 597 -13.818 27.864 -79.302 1.00 0.00 C \r\n< HETATM 2779 C2 Man H 597 -14.898 28.763 -78.701 1.00 0.00 C \r\n< HETATM 2780 C3 Man H 597 -14.589 29.137 -77.299 1.00 0.00 C \r\n< HETATM 2781 C4 Man H 597 -14.572 27.832 -76.522 1.00 0.00 C \r\n< HETATM 2782 O4 Man H 597 -14.303 28.121 -75.189 1.00 0.00 O \r\n< HETATM 2783 C5 Man H 597 -13.481 26.877 -77.106 1.00 0.00 C \r\n< HETATM 2784 O5 Man H 597 -13.749 26.645 -78.505 1.00 0.00 O \r\n< HETATM 2785 O2 Man H 597 -16.047 28.068 -78.709 1.00 0.00 O \r\n< HETATM 2786 O3 Man H 597 -15.608 30.034 -76.793 1.00 0.00 O \r\n< HETATM 2787 C6 Man H 597 -13.523 25.465 -76.403 1.00 0.00 C \r\n< HETATM 2788 O6 Man H 597 -13.271 25.479 -74.951 1.00 0.00 O \r\n< HETATM 2789 H1 Man H 597 -14.091 27.597 -80.333 1.00 0.00 H \r\n< HETATM 2790 H2 Man H 597 -14.987 29.668 -79.320 1.00 0.00 H \r\n< HETATM 2791 H3 Man H 597 -13.610 29.637 -77.242 1.00 0.00 H \r\n< HETATM 2792 H4 Man H 597 -15.556 27.351 -76.614 1.00 0.00 H \r\n< HETATM 2793 HO4 Man H 597 -14.181 29.159 -75.096 1.00 0.00 H \r\n< HETATM 2794 H5 Man H 597 -12.491 27.346 -76.999 1.00 0.00 H \r\n< HETATM 2795 HO2 Man H 597 -16.280 27.819 -79.644 1.00 0.00 H \r\n< HETATM 2796 HO3 Man H 597 -15.609 30.851 -77.381 1.00 0.00 H \r\n< HETATM 2797 1H6 Man H 597 -12.773 24.817 -76.877 1.00 0.00 H \r\n< HETATM 2798 2H6 Man H 597 -14.522 25.040 -76.569 1.00 0.00 H \r\n< HETATM 2799 HO6 Man H 597 -13.972 26.054 -74.469 1.00 0.00 H \r\n---\r\n> HETATM 2758 C1 Man H 596 -8.960 26.661 -80.365 1.00 0.00 C \r\n> HETATM 2759 C2 Man H 596 -9.893 27.484 -79.478 1.00 0.00 C \r\n> HETATM 2760 C3 Man H 596 -11.253 27.600 -80.062 1.00 0.00 C \r\n> HETATM 2761 O3 Man H 596 -12.115 28.337 -79.160 1.00 0.00 O \r\n> HETATM 2762 C4 Man H 596 -11.069 28.342 -81.374 1.00 0.00 C \r\n> HETATM 2763 C5 Man H 596 -10.118 27.536 -82.315 1.00 0.00 C \r\n> HETATM 2764 O5 Man H 596 -8.851 27.335 -81.653 1.00 0.00 O \r\n> HETATM 2765 O2 Man H 596 -9.367 28.716 -79.380 1.00 0.00 O \r\n> HETATM 2766 O4 Man H 596 -12.319 28.500 -81.964 1.00 0.00 O \r\n> HETATM 2767 C6 Man H 596 -9.807 28.341 -83.637 1.00 0.00 C \r\n> HETATM 2768 O6 Man H 596 -9.122 29.631 -83.443 1.00 0.00 O \r\n> HETATM 2769 H1 Man H 596 -7.951 26.635 -79.928 1.00 0.00 H \r\n> HETATM 2770 H2 Man H 596 -9.951 27.005 -78.488 1.00 0.00 H \r\n> HETATM 2771 H3 Man H 596 -11.684 26.603 -80.235 1.00 0.00 H \r\n> HETATM 2772 H4 Man H 596 -10.622 29.325 -81.168 1.00 0.00 H \r\n> HETATM 2773 H5 Man H 596 -10.571 26.559 -82.540 1.00 0.00 H \r\n> HETATM 2774 HO2 Man H 596 -8.461 28.659 -78.976 1.00 0.00 H \r\n> HETATM 2775 HO4 Man H 596 -12.196 28.975 -82.836 1.00 0.00 H \r\n> HETATM 2776 1H6 Man H 596 -10.756 28.529 -84.161 1.00 0.00 H \r\n> HETATM 2777 2H6 Man H 596 -9.168 27.710 -84.269 1.00 0.00 H \r\n> HETATM 2778 C1 Man H 597 -13.413 27.593 -79.072 1.00 0.00 C \r\n> HETATM 2779 C2 Man H 597 -14.447 28.487 -78.387 1.00 0.00 C \r\n> HETATM 2780 C3 Man H 597 -14.065 28.801 -76.988 1.00 0.00 C \r\n> HETATM 2781 C4 Man H 597 -14.036 27.466 -76.264 1.00 0.00 C \r\n> HETATM 2782 O4 Man H 597 -13.700 27.698 -74.935 1.00 0.00 O \r\n> HETATM 2783 C5 Man H 597 -12.992 26.517 -76.935 1.00 0.00 C \r\n> HETATM 2784 O5 Man H 597 -13.330 26.343 -78.327 1.00 0.00 O \r\n> HETATM 2785 O2 Man H 597 -15.607 27.812 -78.367 1.00 0.00 O \r\n> HETATM 2786 O3 Man H 597 -15.042 29.694 -76.400 1.00 0.00 O \r\n> HETATM 2787 C6 Man H 597 -13.028 25.078 -76.285 1.00 0.00 C \r\n> HETATM 2788 O6 Man H 597 -12.708 25.032 -74.847 1.00 0.00 O \r\n> HETATM 2789 H1 Man H 597 -13.739 27.371 -80.099 1.00 0.00 H \r\n> HETATM 2790 H2 Man H 597 -14.547 29.417 -78.966 1.00 0.00 H \r\n> HETATM 2791 H3 Man H 597 -13.075 29.281 -76.959 1.00 0.00 H \r\n> HETATM 2792 H4 Man H 597 -15.032 27.006 -76.327 1.00 0.00 H \r\n> HETATM 2793 HO4 Man H 597 -13.554 28.730 -74.808 1.00 0.00 H \r\n> HETATM 2794 H5 Man H 597 -11.989 26.964 -76.857 1.00 0.00 H \r\n> HETATM 2795 HO2 Man H 597 -15.889 27.604 -79.299 1.00 0.00 H \r\n> HETATM 2796 HO3 Man H 597 -15.056 30.533 -76.956 1.00 0.00 H \r\n> HETATM 2797 1H6 Man H 597 -12.312 24.437 -76.818 1.00 0.00 H \r\n> HETATM 2798 2H6 Man H 597 -14.041 24.677 -76.420 1.00 0.00 H \r\n> HETATM 2799 HO6 Man H 597 -13.375 25.600 -74.311 1.00 0.00 H \r\n2841,2862c2841,2862\r\n< HETATM 2801 C1 Man I 598 -9.254 30.528 -84.855 1.00 0.00 C \r\n< HETATM 2802 C2 Man I 598 -8.171 31.600 -84.746 1.00 0.00 C \r\n< HETATM 2803 C3 Man I 598 -8.520 32.639 -83.743 1.00 0.00 C \r\n< HETATM 2804 C4 Man I 598 -9.787 33.296 -84.262 1.00 0.00 C \r\n< HETATM 2805 O4 Man I 598 -10.156 34.296 -83.370 1.00 0.00 O \r\n< HETATM 2806 C5 Man I 598 -10.924 32.232 -84.392 1.00 0.00 C \r\n< HETATM 2807 O5 Man I 598 -10.490 31.175 -85.274 1.00 0.00 O \r\n< HETATM 2808 O2 Man I 598 -8.070 32.190 -85.947 1.00 0.00 O \r\n< HETATM 2809 O3 Man I 598 -7.440 33.600 -83.635 1.00 0.00 O \r\n< HETATM 2810 C6 Man I 598 -12.217 32.857 -85.047 1.00 0.00 C \r\n< HETATM 2811 O6 Man I 598 -12.829 33.967 -84.295 1.00 0.00 O \r\n< HETATM 2812 H1 Man I 598 -8.989 29.803 -85.638 1.00 0.00 H \r\n< HETATM 2813 H2 Man I 598 -7.223 31.116 -84.468 1.00 0.00 H \r\n< HETATM 2814 H3 Man I 598 -8.693 32.180 -82.759 1.00 0.00 H \r\n< HETATM 2815 H4 Man I 598 -9.585 33.728 -85.253 1.00 0.00 H \r\n< HETATM 2816 HO4 Man I 598 -9.457 34.311 -82.586 1.00 0.00 H \r\n< HETATM 2817 H5 Man I 598 -11.144 31.810 -83.399 1.00 0.00 H \r\n< HETATM 2818 HO2 Man I 598 -7.371 32.897 -85.914 1.00 0.00 H \r\n< HETATM 2819 HO3 Man I 598 -6.617 33.095 -83.345 1.00 0.00 H \r\n< HETATM 2820 1H6 Man I 598 -12.969 32.063 -85.161 1.00 0.00 H \r\n< HETATM 2821 2H6 Man I 598 -11.939 33.234 -86.040 1.00 0.00 H \r\n< HETATM 2822 HO6 Man I 598 -13.661 34.318 -84.783 1.00 0.00 H \r\n---\r\n> HETATM 2801 C1 Man I 598 -9.067 30.396 -84.731 1.00 0.00 C \r\n> HETATM 2802 C2 Man I 598 -7.959 31.443 -84.634 1.00 0.00 C \r\n> HETATM 2803 C3 Man I 598 -8.239 32.448 -83.577 1.00 0.00 C \r\n> HETATM 2804 C4 Man I 598 -9.516 33.147 -84.008 1.00 0.00 C \r\n> HETATM 2805 O4 Man I 598 -9.822 34.118 -83.061 1.00 0.00 O \r\n> HETATM 2806 C5 Man I 598 -10.679 32.109 -84.123 1.00 0.00 C \r\n> HETATM 2807 O5 Man I 598 -10.309 31.080 -85.065 1.00 0.00 O \r\n> HETATM 2808 O2 Man I 598 -7.904 32.077 -85.816 1.00 0.00 O \r\n> HETATM 2809 O3 Man I 598 -7.137 33.384 -83.484 1.00 0.00 O \r\n> HETATM 2810 C6 Man I 598 -11.990 32.783 -84.690 1.00 0.00 C \r\n> HETATM 2811 O6 Man I 598 -12.542 33.873 -83.867 1.00 0.00 O \r\n> HETATM 2812 H1 Man I 598 -8.854 29.697 -85.554 1.00 0.00 H \r\n> HETATM 2813 H2 Man I 598 -7.009 30.931 -84.422 1.00 0.00 H \r\n> HETATM 2814 H3 Man I 598 -8.374 31.954 -82.603 1.00 0.00 H \r\n> HETATM 2815 H4 Man I 598 -9.353 33.614 -84.990 1.00 0.00 H \r\n> HETATM 2816 HO4 Man I 598 -9.087 34.090 -82.313 1.00 0.00 H \r\n> HETATM 2817 H5 Man I 598 -10.860 31.653 -83.138 1.00 0.00 H \r\n> HETATM 2818 HO2 Man I 598 -7.190 32.770 -85.790 1.00 0.00 H \r\n> HETATM 2819 HO3 Man I 598 -6.311 32.854 -83.254 1.00 0.00 H \r\n> HETATM 2820 1H6 Man I 598 -12.762 32.007 -84.797 1.00 0.00 H \r\n> HETATM 2821 2H6 Man I 598 -11.752 33.192 -85.681 1.00 0.00 H \r\n> HETATM 2822 HO6 Man I 598 -13.390 34.258 -84.301 1.00 0.00 H \r\n3190,3195c3190,3195\r\n< pose -808.412 127.891 517.956 2.30777 48.2884 44.1334 -24.808 -120.92 1.03267 -14.3704 -37.1912 -6.00068 -5.66302 -2.67381 34.85 266.575 -30.5515 0.01254 46.8151 7.46298 71.7883 118.522\r\n< VAL:NtermProteinFull_1 -1.19908 1.07106 0.24077 0.01614 0.20958 0.03292 -0.11698 -0.29857 0 0 0 0 0 0 0.04217 1.51291 0 0 2.64269 0 0 4.1536\r\n< SER_2 -1.87133 1.07276 1.06745 0.00325 0.00651 0.12494 -0.36029 -0.11488 0 0 0 0 0 0 0.44626 1.74762 0.37899 0 -0.28969 0 1.5225 3.7341\r\n< THR_3 -3.08017 0.93247 2.02249 0.00648 0.05953 0.0523 -0.31879 0.17078 0 0 0 0 0 0 0.10054 0.34256 -0.47174 0 1.15175 0 2.30622 3.27442\r\n< GLN_4 -7.17784 0.72783 5.54761 0.00612 0.02333 0.2147 -0.20946 -1.55113 0 0 0 -0.24973 0 0 0.07137 2.72386 0.16889 0 -1.45095 0 1.89691 0.74152\r\n< LEU_5 -6.07243 0.69033 0.39318 0.01508 0.26895 0.05869 -0.43469 -0.46598 0 0 0 0 0 0 0.01707 0.6085 -0.23541 0 1.66147 0 1.01082 -2.48441\r\n---\r\n> pose -808.324 124.38 517.968 2.31062 48.5165 44.1635 -24.8685 -121.734 1.03267 -14.3704 -37.1863 -5.157 -5.66439 -2.67381 34.8509 266.575 -30.5516 0.01254 46.8151 7.40864 71.7895 115.292\r\n> VAL:NtermProteinFull_1 -1.19907 1.07106 0.24077 0.01614 0.20958 0.03292 -0.11698 -0.29854 0 0 0 0 0 0 0.04217 1.51291 0 0 2.64269 0 0 4.15365\r\n> SER_2 -1.87132 1.07276 1.06745 0.00325 0.00651 0.12494 -0.36029 -0.11489 0 0 0 0 0 0 0.44626 1.74762 0.37899 0 -0.28969 0 1.5225 3.7341\r\n> THR_3 -3.08025 0.93247 2.02246 0.00648 0.05953 0.0523 -0.31868 0.17042 0 0 0 0 0 0 0.10054 0.34256 -0.47174 0 1.15175 0 2.30622 3.27405\r\n> GLN_4 -7.17734 0.72484 5.54727 0.00612 0.02333 0.2147 -0.2095 -1.55058 0 0 0 -0.24973 0 0 0.07137 2.72386 0.16889 0 -1.45095 0 1.89691 0.73918\r\n> LEU_5 -6.07248 0.69033 0.39318 0.01508 0.26895 0.05869 -0.43469 -0.4659 0 0 0 0 0 0 0.01707 0.6085 -0.23541 0 1.66147 0 1.01082 -2.48439\r\n3212c3212\r\n< ASN_22 -4.74069 0.28367 4.91252 0.00931 0.08071 0.52002 -0.21692 -0.29876 0 0 0 0 -0.46698 0 -0.022 2.42991 -0.89164 0 -1.34026 0 0.20768 0.46657\r\n---\r\n> ASN_22 -4.74068 0.28367 4.91252 0.00931 0.08071 0.52002 -0.21692 -0.30193 0 0 0 0 -0.46698 0 -0.022 2.42991 -0.89164 0 -1.34026 0 0.20768 0.46341\r\n3214c3214\r\n< THR_24 -2.34433 0.15763 2.79021 0.00602 0.04614 0.0625 -0.21941 -0.30768 0 0 0 0 -0.46698 0 0.26659 0.07871 0.06266 0 1.15175 0 -0.30127 0.98255\r\n---\r\n> THR_24 -2.34172 0.15763 2.78983 0.00602 0.04614 0.0625 -0.21916 -0.3066 0 0 0 0 -0.46698 0 0.26659 0.07871 0.06266 0 1.15175 0 -0.30127 0.9861\r\n3217,3220c3217,3220\r\n< ALA_27 -2.04993 0.04091 2.22293 0.00149 0 0 -0.31556 -0.22303 0 0 0 0 0 0 -0.03089 0 -0.02105 0 1.32468 0 -0.01869 0.93085\r\n< LYS_28 -3.63842 0.13967 4.16513 0.01847 0.83718 0.25519 -0.20422 -1.43939 0 0 0 0 0 0 0.01654 2.57508 -0.01531 0 -0.71458 0 -0.26783 1.72751\r\n< THR_29 -3.4975 0.20162 2.29231 0.00901 0.10149 0.05253 -0.03339 -1.10658 0 0 0 0 0 0 0.06516 0.16591 0.05418 0 1.15175 0 -0.29569 -0.8392\r\n< ILE_30 -6.35836 0.36023 2.17631 0.02632 0.68996 0.07263 0.05709 -1.53955 0 0 0 0 0 0 0.07641 0.33931 -0.66639 0 2.30374 0 -0.42031 -2.88262\r\n---\r\n> ALA_27 -2.04991 0.04091 2.22285 0.00149 0 0 -0.31554 -0.22332 0 0 0 0 0 0 -0.03089 0 -0.02105 0 1.32468 0 -0.01869 0.93053\r\n> LYS_28 -3.63842 0.13967 4.16514 0.01847 0.83718 0.25519 -0.20422 -1.43939 0 0 0 0 0 0 0.01654 2.57508 -0.01531 0 -0.71458 0 -0.26783 1.72751\r\n> THR_29 -3.49876 0.20285 2.29331 0.00901 0.10149 0.05253 -0.03301 -1.10704 0 0 0 0 0 0 0.06516 0.16591 0.05418 0 1.15175 0 -0.29569 -0.83833\r\n> ILE_30 -6.35842 0.36017 2.17638 0.02632 0.68996 0.07263 0.05707 -1.53954 0 0 0 0 0 0 0.07641 0.33931 -0.66639 0 2.30374 0 -0.42031 -2.88268\r\n3261c3261\r\n< LEU_71 -8.45612 0.84156 2.6597 0.01592 0.50183 0.0791 -0.02599 -1.38934 0 0 0 0 0 0 0.01291 0.17175 -0.30968 0 1.66147 0 -0.15898 -4.39588\r\n---\r\n> LEU_71 -8.458 0.84185 2.65868 0.01592 0.50183 0.0791 -0.02599 -1.3894 0 0 0 0 0 0 0.01291 0.17175 -0.30968 0 1.66147 0 -0.15898 -4.39855\r\n3265,3276c3265,3276\r\n< PHE_75 -7.31495 0.87687 3.58215 0.02265 0.03468 0.28447 -0.22513 0.13289 0.30456 0 0 0 0 0 -0.03326 2.3188 -0.21396 0 1.21829 0 0.23741 1.22546\r\n< PRO_76 -2.48957 1.00731 1.77783 0.00344 0.0107 0.07426 -0.27663 -0.083 0.47959 0 0 0 0 0 0.41199 0.2152 -0.40039 0 -1.64321 0 0.33436 -0.57814\r\n< ASN_77 -1.52901 0.13682 1.52304 0.00828 0.04916 0.31954 -0.14417 -0.02217 0 0 0 0 0 0 -0.08847 1.56856 -0.99151 0 -1.34026 0 -0.37107 -0.88127\r\n< LYS_78 -5.59119 1.10974 4.31542 0.00739 0.03143 0.11892 -0.14407 -1.5236 0 0 0 0 0 0 0.07403 1.0764 0.07986 0 -0.71458 0 -0.49114 -1.65139\r\n< ALA_79 -3.83897 0.40433 2.26478 0.00141 0 0 0.20786 -0.77656 0 0 0 0 0 0 0.04218 0 -0.04145 0 1.32468 0 -0.21394 -0.62568\r\n< ILE_80 -7.3642 1.02856 0.77434 0.03131 0.87208 0.0962 -0.19207 -0.40885 0 0 0 0 0 0 0.00144 1.29038 -0.58686 0 2.30374 0 -0.25227 -2.40619\r\n< LYS_81 -7.10507 0.22594 5.58729 0.01333 0.2516 0.21269 -0.2155 -2.81697 0 0 0 0 0 0 0.0316 2.5192 0.15137 0 -0.71458 0 -0.11953 -1.97864\r\n< PHE_82 -8.06279 0.40836 1.4463 0.02251 0.05619 0.22634 -0.22448 -1.13169 0 0 0 0 0 0 -0.0095 1.58416 -0.08621 0 1.21829 0 -0.06576 -4.61829\r\n< GLU_83 -6.08974 1.30627 5.83371 0.00579 0.02522 0.21901 -0.3612 -2.78503 0.00921 0 0 0 0 0 0.63122 2.98063 0.04812 0 -2.72453 0 0.11825 -0.78307\r\n< PRO_84 -4.32459 1.31146 2.74667 0.00336 4e-05 0.0836 0.13977 -1.59448 0.0729 0 0 -0.25259 0 0 0.28953 0.62754 -1.00722 0 -1.64321 0 0.28532 -3.2619\r\n< HIS_85 -7.64511 1.35915 5.28879 0.00616 0.04921 0.29067 -0.1785 -0.59606 0 0 0 -0.11469 0 0 0.00339 2.45956 -0.07016 0 -0.30065 0 -0.08767 0.46408\r\n< SER_86 -2.02403 0.05686 2.20974 0.00326 0.00784 0.10373 -0.02049 0.16661 0 0 0 0 0 0 -0.02173 0.94866 0.11368 0 -0.28969 0 0.28746 1.54189\r\n---\r\n> PHE_75 -7.31718 0.8778 3.58207 0.02265 0.03468 0.28447 -0.22524 0.13288 0.30456 0 0 0 0 0 -0.03326 2.3188 -0.21396 0 1.21829 0 0.23741 1.22397\r\n> PRO_76 -2.48958 1.00731 1.77783 0.00344 0.0107 0.07426 -0.27663 -0.08301 0.47959 0 0 0 0 0 0.41199 0.2152 -0.40039 0 -1.64321 0 0.33436 -0.57816\r\n> ASN_77 -1.52935 0.13682 1.52329 0.00828 0.04916 0.31954 -0.14406 -0.02201 0 0 0 0 0 0 -0.08847 1.56856 -0.99151 0 -1.34026 0 -0.37107 -0.88107\r\n> LYS_78 -5.59453 1.11335 4.3163 0.00739 0.03143 0.11892 -0.14293 -1.52105 0 0 0 0 0 0 0.07403 1.0764 0.07986 0 -0.71458 0 -0.49114 -1.64654\r\n> ALA_79 -3.84166 0.40807 2.26719 0.00141 0 0 0.20838 -0.77579 0 0 0 0 0 0 0.04218 0 -0.04145 0 1.32468 0 -0.21394 -0.62092\r\n> ILE_80 -7.36726 1.03239 0.77441 0.03131 0.87208 0.0962 -0.19206 -0.40861 0 0 0 0 0 0 0.00144 1.29038 -0.58686 0 2.30374 0 -0.25227 -2.4051\r\n> LYS_81 -7.10634 0.22599 5.58839 0.01333 0.2516 0.21269 -0.21453 -2.819 0 0 0 0 0 0 0.0316 2.5192 0.15137 0 -0.71458 0 -0.11953 -1.97982\r\n> PHE_82 -8.06498 0.4088 1.44706 0.02251 0.05619 0.22634 -0.22443 -1.13238 0 0 0 0 0 0 -0.0095 1.58416 -0.08621 0 1.21829 0 -0.06576 -4.61991\r\n> GLU_83 -6.09341 1.30707 5.83787 0.00579 0.02522 0.21901 -0.36229 -2.78762 0.00921 0 0 0 0 0 0.63122 2.98063 0.04812 0 -2.72453 0 0.11825 -0.78545\r\n> PRO_84 -4.32458 1.31205 2.74744 0.00336 4e-05 0.0836 0.14022 -1.59662 0.0729 0 0 -0.25305 0 0 0.28953 0.62754 -1.00722 0 -1.64321 0 0.28532 -3.26269\r\n> HIS_85 -7.63797 1.35109 5.28569 0.00616 0.04921 0.29067 -0.17943 -0.59698 0 0 0 -0.11469 0 0 0.00339 2.45956 -0.07016 0 -0.30065 0 -0.08767 0.45821\r\n> SER_86 -2.02133 0.05677 2.20686 0.00326 0.00784 0.10373 -0.0202 0.1664 0 0 0 0 0 0 -0.02173 0.94866 0.11368 0 -0.28969 0 0.28746 1.5417\r\n3282,3283c3282,3283\r\n< ILE_92 -7.05754 1.85179 4.95273 0.03411 0.86174 0.08198 -0.20791 -0.182 0 0 0 0 0 0 -0.0286 1.39651 0.04765 0 2.30374 0 -0.09878 3.95544\r\n< THR_93 -6.73944 1.52053 4.67603 0.00557 0.04202 0.05039 -0.20711 -1.20843 0 0 0 -0.24973 0 0 -0.03021 0.94936 0.05672 0 1.15175 0 0.26402 0.28146\r\n---\r\n> ILE_92 -7.05745 1.85179 4.95251 0.03411 0.86174 0.08198 -0.20783 -0.18293 0 0 0 0 0 0 -0.0286 1.39651 0.04765 0 2.30374 0 -0.09878 3.95445\r\n> THR_93 -6.7394 1.52053 4.67597 0.00557 0.04202 0.05039 -0.20709 -1.20825 0 0 0 -0.24973 0 0 -0.03021 0.94936 0.05672 0 1.15175 0 0.26402 0.28163\r\n3298c3298\r\n< THR_108 -5.40515 2.55099 2.77875 0.00839 0.07528 0.10268 -0.23944 -0.3644 0 0 0 0 0 0 0.01303 0.1807 0.32093 0 1.15175 0 1.36857 2.54207\r\n---\r\n> THR_108 -5.40511 2.55099 2.7787 0.00839 0.07528 0.10268 -0.23943 -0.3643 0 0 0 0 0 0 0.01303 0.1807 0.32093 0 1.15175 0 1.36857 2.54217\r\n3301,3302c3301,3302\r\n< LEU_111 -8.12083 2.69309 0.55268 0.01254 0.2247 0.08493 -0.06981 -0.52367 0 0 0 -0.77134 0 0 0.02749 1.0069 -0.27641 0 1.66147 0 -0.47245 -3.97071\r\n< PHE_112 -8.9459 0.99837 2.45402 0.02661 0.11076 0.33216 -0.39392 -0.51445 0 0 0 0 0 0 0.04385 1.96044 -0.45521 0 1.21829 0 0.76381 -2.40117\r\n---\r\n> LEU_111 -8.12084 2.69309 0.55268 0.01254 0.2247 0.08493 -0.06981 -0.52366 0 0 0 -0.77134 0 0 0.02749 1.0069 -0.27641 0 1.66147 0 -0.47245 -3.9707\r\n> PHE_112 -8.94936 1.00709 2.45388 0.02661 0.11076 0.33216 -0.39392 -0.51478 0 0 0 0 0 0 0.04385 1.96044 -0.45521 0 1.21829 0 0.76381 -2.39639\r\n3305c3305\r\n< THR_115 -3.50422 0.49098 1.88496 0.00939 0.11336 0.04805 -0.27985 -0.36302 0 0 0 0 0 0 0.06952 0.68869 0.11616 0 1.15175 0 0.30152 0.72727\r\n---\r\n> THR_115 -3.50421 0.49098 1.88495 0.00939 0.11336 0.04805 -0.27984 -0.36302 0 0 0 0 0 0 0.06952 0.68869 0.11616 0 1.15175 0 0.30152 0.72728\r\n3330,3352c3330,3352\r\n< LEU_140 -5.73256 0.41859 1.14574 0.01335 0.25141 0.05257 0.00877 -1.6439 0 0 0 0 0 0 0.11885 0.30752 0.04175 0 1.66147 0 0.30463 -3.05183\r\n< LEU_141 -6.17546 0.49074 2.32225 0.01458 0.39063 0.05954 0.12739 -1.78754 0 0 0 0 0 0 -0.05237 1.24443 -0.34932 0 1.66147 0 0.01706 -2.0366\r\n< LEU_142 -7.1222 0.40868 2.61561 0.01507 0.38455 0.04307 0.01388 -1.73669 0 0 0 0 0 0 0.10326 0.14606 0.08402 0 1.66147 0 0.02061 -3.36262\r\n< THR_143 -4.22426 0.08895 4.56055 0.00809 0.08928 0.05661 -0.01314 -1.28119 0 0 0 0 0 0 -0.02208 0.06824 0.19005 0 1.15175 0 0.2599 0.93275\r\n< ARG_144 -7.97898 0.41141 6.08896 0.01724 0.21307 0.5072 -0.18408 -2.85157 0 0 0 0 -0.58112 0 -0.00419 2.69535 -0.10072 0 -0.09474 0 0.11111 -1.75105\r\n< ASP_145 -3.20919 0.09632 4.28248 0.00441 0.01101 0.34016 -0.18445 -1.14724 0 0 0 0 -0.62266 0 0.00111 3.7881 -0.48134 0 -2.14574 0 -0.217 0.51597\r\n< GLY_146 -1.76966 0.06874 1.65941 0.00011 0 0 -0.19741 0.58133 0 0 0 0 0 0 0.52717 0 -0.94607 0 0.79816 0 -0.07147 0.65032\r\n< GLY_147 -0.80068 0.17658 1.01457 9e-05 0 0 -0.11279 0.51879 0 0 0 0 0 0 0.16439 0 -1.51463 0 0.79816 0 0.16185 0.40632\r\n< ASN:N-glycosylated_148 -2.82988 1.34717 3.31979 0.00718 0.05317 0.74144 -0.20081 0.16971 0 0 0 -0.26241 0 0 0.40106 0 -0.97878 0 -1.34026 0 0.16111 0.58849\r\n< ASP_149 -2.29797 0.12611 3.65918 0.00481 0.0177 0.9547 -0.07966 -0.88614 0 0 0 0 0 0 1.11121 5.59918 -0.15644 0 -2.14574 0 -0.03363 5.87328\r\n< ASP_150 -1.85342 0.24859 2.55275 0.00621 0.0278 0.6965 -0.26124 0.70569 0 0 0 0 0 0 0.86767 2.80656 -0.36374 0 -2.14574 0 -0.28895 2.99867\r\n< ASN:N-glycosylated_151 -4.39887 1.92277 5.28445 0.02124 0.30547 0.87991 -0.44118 -0.26202 0 0 0 -0.1599 0 0 0.26842 0 0.03087 0 -1.34026 0 -0.38184 1.72905\r\n< ASP_152 -4.93912 0.78155 5.20305 0.00609 0.03534 0.3572 -0.25193 -1.15848 0 0 0 0 0 0 -0.05556 2.06188 -0.48023 0 -2.14574 0 -0.30852 -0.89448\r\n< THR_153 -4.61629 0.54579 3.64717 0.01304 0.38182 0.07552 -0.35312 -0.49478 0 0 0 0 0 0 -0.00419 0.41899 0.34036 0 1.15175 0 0.93074 2.0368\r\n< GLU_154 -6.16072 0.32387 6.06354 0.00828 0.08036 0.60441 0.20661 -2.8279 0 0 0 0 -0.58112 0 -0.03716 3.96373 0.1316 0 -2.72453 0 1.36955 0.42052\r\n< THR_155 -5.08016 0.10404 3.82911 0.00869 0.10158 0.05618 -0.33604 -1.03924 0 0 0 0 0 0 -0.02649 0.08957 0.03835 0 1.15175 0 0.30325 -0.79943\r\n< PHE_156 -8.96949 0.62224 1.53902 0.02274 0.06975 0.21874 -0.01112 -1.70306 0 0 0 0 0 0 -0.01129 1.56166 -0.22303 0 1.21829 0 -0.0894 -5.75495\r\n< ARG_157 -7.74566 0.4025 7.75507 0.01523 0.18412 0.32878 0.0416 -4.79852 0.00067 0 0 -0.25259 -0.62266 0 -0.00744 2.03283 -0.14053 0 -0.09474 0 -0.06965 -2.97098\r\n< PRO_158 -6.26061 1.30289 2.26886 0.00558 0.08448 0.12159 -0.04145 -0.43211 0.01687 0 0 0 0 0 0.01738 0.2458 0.316 0 -1.64321 0 0.74047 -3.25746\r\n< GLY_159 -3.03443 0.10701 2.90601 8e-05 0 0 -0.11233 -0.51514 0 0 0 0 0 0 -0.09087 0 -1.37524 0 0.79816 0 1.61856 0.30181\r\n< GLY:CtermProteinFull_160 -1.41429 0.06898 1.77898 0.00018 0 0 0.0544 -0.37912 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.93197 1.83925\r\n< ->4)-beta-D-Glcp:2-AcNH_161 -4.51478 2.2226 4.01486 0.04697 0.5798 1.06015 -0.61316 -0.15018 0 0 0 -0.1599 0 0 0 0 0 0 0 0.24967 0 2.73604\r\n< ->4)-beta-D-Glcp:2-AcNH_162 -3.63476 1.40932 3.99233 0.21241 13.9258 0.79155 -0.25212 0.09877 0 0 0 0 0 0 0 0 0 0 0 0.17604 0 16.7194\r\n---\r\n> LEU_140 -5.73259 0.41859 1.14574 0.01335 0.25141 0.05257 0.00877 -1.64382 0 0 0 0 0 0 0.11885 0.30752 0.04175 0 1.66147 0 0.30463 -3.05178\r\n> LEU_141 -6.17985 0.49378 2.32614 0.01458 0.39063 0.05954 0.12797 -1.78877 0 0 0 0 0 0 -0.05237 1.24443 -0.34932 0 1.66147 0 0.01706 -2.03471\r\n> LEU_142 -7.12939 0.4165 2.61765 0.01507 0.38455 0.04307 0.01356 -1.73709 0 0 0 0 0 0 0.10326 0.14606 0.08402 0 1.66147 0 0.02061 -3.36067\r\n> THR_143 -4.22342 0.08919 4.56079 0.00809 0.08928 0.05661 -0.01365 -1.28194 0 0 0 0 0 0 -0.02208 0.06824 0.19005 0 1.15175 0 0.2599 0.93281\r\n> ARG_144 -7.97744 0.41119 6.08862 0.01724 0.21307 0.5072 -0.18439 -2.8515 0 0 0 0 -0.58151 0 -0.00419 2.69535 -0.10072 0 -0.09474 0 0.11111 -1.75071\r\n> ASP_145 -3.20576 0.09631 4.27796 0.00441 0.01101 0.34016 -0.1854 -1.14638 0 0 0 0 -0.62296 0 0.00111 3.7881 -0.48134 0 -2.14574 0 -0.217 0.51448\r\n> GLY_146 -1.76957 0.06874 1.65923 0.00011 0 0 -0.19739 0.58125 0 0 0 0 0 0 0.52717 0 -0.94607 0 0.79816 0 -0.07147 0.65017\r\n> GLY_147 -0.79921 0.18237 1.01084 9e-05 0 0 -0.11001 0.49041 0 0 0 0 0 0 0.16439 0 -1.51463 0 0.79816 0 0.16185 0.38427\r\n> ASN:N-glycosylated_148 -2.7829 0.59061 3.31738 0.00725 0.05478 0.75362 -0.30752 0.03025 0 0 0 0 0 0 0.40195 0 -0.97881 0 -1.34026 0 0.16168 -0.09197\r\n> ASP_149 -2.29946 0.12607 3.65994 0.00481 0.0177 0.9547 -0.08001 -0.8942 0 0 0 0 0 0 1.11121 5.59918 -0.15644 0 -2.14574 0 -0.03306 5.86468\r\n> ASP_150 -1.85689 0.24859 2.55324 0.00621 0.0278 0.6965 -0.25793 0.66904 0 0 0 0 0 0 0.86767 2.80656 -0.36374 0 -2.14574 0 -0.28895 2.96236\r\n> ASN:N-glycosylated_151 -4.38574 0.92881 5.28446 0.0244 0.53691 0.87991 -0.37327 -0.50279 0 0 0 0 0 0 0.26842 0 0.03087 0 -1.34026 0 -0.38184 0.96988\r\n> ASP_152 -4.94542 0.785 5.20421 0.00609 0.03534 0.3572 -0.25153 -1.21833 0 0 0 0 0 0 -0.05556 2.06188 -0.48023 0 -2.14574 0 -0.30852 -0.95563\r\n> THR_153 -4.61845 0.54844 3.64718 0.01304 0.38182 0.07552 -0.35244 -0.46408 0 0 0 0 0 0 -0.00419 0.41899 0.34036 0 1.15175 0 0.93074 2.06869\r\n> GLU_154 -6.16458 0.32538 6.06611 0.00828 0.08036 0.60441 0.20708 -2.82829 0 0 0 0 -0.58151 0 -0.03716 3.96373 0.1316 0 -2.72453 0 1.36955 0.42042\r\n> THR_155 -5.08061 0.10427 3.82734 0.00869 0.10158 0.05618 -0.33653 -1.03851 0 0 0 0 0 0 -0.02649 0.08957 0.03835 0 1.15175 0 0.30325 -0.80116\r\n> PHE_156 -8.97216 0.62694 1.53673 0.02274 0.06975 0.21874 -0.01087 -1.70582 0 0 0 0 0 0 -0.01129 1.56166 -0.22303 0 1.21829 0 -0.0894 -5.75772\r\n> ARG_157 -7.7496 0.40409 7.75842 0.01523 0.18412 0.32878 0.04009 -4.80447 0.00067 0 0 -0.25305 -0.62296 0 -0.00744 2.03283 -0.14053 0 -0.09474 0 -0.06965 -2.97819\r\n> PRO_158 -6.26054 1.30895 2.26488 0.00558 0.08448 0.12159 -0.04201 -0.43267 0.01687 0 0 0 0 0 0.01738 0.2458 0.316 0 -1.64321 0 0.74047 -3.25643\r\n> GLY_159 -3.03939 0.10941 2.91015 8e-05 0 0 -0.11201 -0.51641 0 0 0 0 0 0 -0.09087 0 -1.37524 0 0.79816 0 1.61856 0.30242\r\n> GLY:CtermProteinFull_160 -1.41696 0.07029 1.78226 0.00018 0 0 0.05463 -0.37944 0 0 0 0 0 0 0 0 0 0 0.79816 0 0.93197 1.84109\r\n> ->4)-beta-D-Glcp:2-AcNH_161 -4.49325 1.22864 4.01515 0.04697 0.5798 1.06015 -0.54873 -0.31763 0 0 0 0 0 0 0 0 0 0 0 0.24967 0 1.82078\r\n> ->4)-beta-D-Glcp:2-AcNH_162 -3.63468 1.40932 3.99233 0.21241 13.9258 0.79155 -0.25212 0.09877 0 0 0 0 0 0 0 0 0 0 0 0.17604 0 16.7194\r\n3358,3364c3358,3364\r\n< ->4)-beta-D-Glcp:2-AcNH_168 -3.49684 1.83395 4.59663 0.03773 0.40003 1.1326 -0.07843 0.25525 0 0 0 -0.26241 0 0 0 0 0 0 0 1.55343 0 5.97195\r\n< ->4)-beta-D-Glcp:2-AcNH_169 -3.39485 1.69856 4.42324 0.04656 0.57245 1.00122 -0.12574 0.27578 0 0 0 0 0 0 0 0 0 0 0 0.05591 0 4.55314\r\n< ->3)-beta-D-Manp:->6)-branch_170 -3.34019 1.90987 3.94257 0.01998 0.27675 0.40063 -0.35936 -0.05766 0 0 0 0 0 0 0 0 0 0 0 2.01954 0 4.81212\r\n< ->4)-alpha-D-Manp:non-reducing_end_171 -1.50049 0.60011 1.56276 0.01731 0.12586 0.62448 -0.13421 0.02072 0 0 0 0 0 0 0 0 0 0 0 0.17113 0 1.48768\r\n< ->3)-alpha-D-Manp:->6)-branch_172 -2.84734 1.00616 3.29909 0.01724 0.1318 0.62304 -0.37314 -0.08502 0 0 0 0 0 0 0 0 0 0 0 0.81992 0 2.59174\r\n< ->4)-alpha-D-Manp:non-reducing_end_173 -1.26557 0.53335 1.56376 0.01717 0.11501 0.49068 -0.14206 -0.08409 0 0 0 0 0 0 0 0 0 0 0 0.09175 0 1.32\r\n< ->4)-alpha-D-Manp:non-reducing_end_174 -0.90431 0.22612 1.02489 0.01717 0.11478 0.49041 -0.14337 -0.05364 0 0 0 0 0 0 0 0 0 0 0 0.1297 0 0.90175\r\n---\r\n> ->4)-beta-D-Glcp:2-AcNH_168 -3.43918 1.04007 4.59034 0.03731 0.39218 1.14991 -0.17588 0.11614 0 0 0 0 0 0 0 0 0 0 0 1.50983 0 5.22072\r\n> ->4)-beta-D-Glcp:2-AcNH_169 -3.39306 1.66654 4.43026 0.04656 0.57255 1.00169 -0.11767 0.26816 0 0 0 0 0 0 0 0 0 0 0 0.04926 0 4.52429\r\n> ->3)-beta-D-Manp:->6)-branch_170 -3.3388 1.91223 3.94097 0.02001 0.27959 0.40062 -0.36008 -0.05226 0 0 0 0 0 0 0 0 0 0 0 2.01362 0 4.81591\r\n> ->4)-alpha-D-Manp:non-reducing_end_171 -1.50848 0.60302 1.56974 0.01731 0.12586 0.6245 -0.1362 0.02101 0 0 0 0 0 0 0 0 0 0 0 0.17081 0 1.48756\r\n> ->3)-alpha-D-Manp:->6)-branch_172 -2.84489 1.00638 3.29836 0.01723 0.13175 0.62307 -0.37302 -0.08384 0 0 0 0 0 0 0 0 0 0 0 0.82138 0 2.59642\r\n> ->4)-alpha-D-Manp:non-reducing_end_173 -1.26677 0.53343 1.56526 0.01717 0.11501 0.49073 -0.14232 -0.08778 0 0 0 0 0 0 0 0 0 0 0 0.09162 0 1.31635\r\n> ->4)-alpha-D-Manp:non-reducing_end_174 -0.90341 0.22628 1.02445 0.01717 0.11478 0.49046 -0.14352 -0.05401 0 0 0 0 0 0 0 0 0 0 0 0.13054 0 0.90274\r\n3370,3372c3370,3372\r\n< m1_res_energy_572C 25.5106\r\n< m1_res_energy_592G 229.201\r\n< m1_res_energy_593G 3.99809\r\n---\r\n> m1_res_energy_572C 24.6742\r\n> m1_res_energy_592G 228.439\r\n> m1_res_energy_593G 3.9982\r\n3378,3379c3378,3379\r\n< m1_res_sasa_572C 80.2238\r\n< m1_res_sasa_592G 151.622\r\n---\r\n> m1_res_sasa_572C 82.1862\r\n> m1_res_sasa_592G 149.798\r\n3403,3427c3403,3427\r\n< m2_res_energy_572C -0.691353\r\n< m2_res_energy_592G -1.78399\r\n< m2_res_energy_593G 0.318292\r\n< m2_res_energy_594G -0.020431\r\n< m2_res_energy_595G -0.253946\r\n< m2_res_energy_596H 0.0169761\r\n< m2_res_energy_597H 0.00356107\r\n< m2_res_energy_598I 0.0243405\r\n< m2_res_rmsd_572C 0.339888\r\n< m2_res_rmsd_592G 4.76911\r\n< m2_res_rmsd_593G 9.2491\r\n< m2_res_rmsd_594G 12.5623\r\n< m2_res_rmsd_595G 13.2179\r\n< m2_res_rmsd_596H 15.9499\r\n< m2_res_rmsd_597H 18.3765\r\n< m2_res_rmsd_598I 17.2384\r\n< m2_res_sasa_572C 65.7563\r\n< m2_res_sasa_592G 232.104\r\n< m2_res_sasa_593G 207.134\r\n< m2_res_sasa_594G 104.412\r\n< m2_res_sasa_595G 251.261\r\n< m2_res_sasa_596H 128.84\r\n< m2_res_sasa_597H 247.008\r\n< m2_res_sasa_598I 258.026\r\n< m2_sc_nbr_counts_9 3.52816\r\n---\r\n> m2_res_energy_572C -0.693765\r\n> m2_res_energy_592G -1.79028\r\n> m2_res_energy_593G 0.325319\r\n> m2_res_energy_594G -0.0220307\r\n> m2_res_energy_595G -0.246969\r\n> m2_res_energy_596H 0.0162464\r\n> m2_res_energy_597H 0.00506429\r\n> m2_res_energy_598I 0.0239003\r\n> m2_res_rmsd_572C 0.323946\r\n> m2_res_rmsd_592G 4.66741\r\n> m2_res_rmsd_593G 9.0267\r\n> m2_res_rmsd_594G 12.1876\r\n> m2_res_rmsd_595G 12.6604\r\n> m2_res_rmsd_596H 15.5972\r\n> m2_res_rmsd_597H 17.8579\r\n> m2_res_rmsd_598I 16.9779\r\n> m2_res_sasa_572C 66.1282\r\n> m2_res_sasa_592G 238.002\r\n> m2_res_sasa_593G 208.163\r\n> m2_res_sasa_594G 106.276\r\n> m2_res_sasa_595G 253.444\r\n> m2_res_sasa_596H 135.368\r\n> m2_res_sasa_597H 246.891\r\n> m2_res_sasa_598I 271.707\r\n> m2_sc_nbr_counts_9 3.52817\r\n3431,3432c3431,3432\r\n< sasa_glycans_mean_res_summary 186.818\r\n< sasa_glycans_total_res_summary 1494.54\r\n---\r\n> sasa_glycans_mean_res_summary 190.747\r\n> sasa_glycans_total_res_summary 1525.98\r\ndiff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/master:61996/simple_metrics_per_residue/score.sc /home/benchmark/working_dir/master:61997/simple_metrics_per_residue/score.sc\r\n3c3\r\n< SCORE: -5488.002 563.164 -3.273 -5781.174 -2307.715 880.357 -565.326 6.327 85.847 434.563 1400.987 1.446 0.279 0.327 0.492 0.119 0.662 0.203 0.220 0.330 0.143 0.330 0.325 0.279 0.203 0.220 0.330 0.325 0.203 0.220 0.325 -62.469 -142.243 -39.167 -88.645 -42.626 84.051 -53.310 0.648 0.725 0.655 0.650 0.600 0.624 0.849 0.811 0.753 0.675 0.630 0.820 -0.237 -0.059 -0.075 -1.326 -0.914 -1.740 -0.188 -0.720 -0.609 -0.301 -0.260 -0.087 1.446 0.279 0.327 0.492 0.119 0.662 0.203 0.220 0.330 0.143 0.330 0.325 0.670 0.741 0.677 0.683 0.620 0.666 0.863 0.823 0.774 0.695 0.673 0.851 95.190 14.128 39.746 45.195 53.761 49.729 42.661 38.972 72.934 40.475 45.155 40.050 230.511 106.977 214.474 168.399 164.549 220.330 139.797 118.265 115.840 205.031 255.988 32.508 40.237 102.415 0.000 288A,289A,290A,291A,292A,293A,294A,295A,296A,298A,297A,299A 269,270,271,272,273,274,275,276,277,278,279,280 select rosetta_sele, (chain A and resid 288,289,290,291,292,293,294,295,296,298,297,299) 3gml_0001\r\n---\r\n> SCORE: -5491.729 562.455 -3.273 -5781.351 -2307.834 880.357 -566.960 6.321 85.834 432.009 1401.225 1.420 0.273 0.323 0.490 0.116 0.674 0.202 0.221 0.316 0.146 0.331 0.327 0.273 0.202 0.221 0.316 0.327 0.202 0.221 0.327 -61.047 -142.197 -39.170 -88.645 -42.845 84.051 -53.310 0.657 0.728 0.661 0.647 0.600 0.626 0.851 0.810 0.756 0.676 0.634 0.820 -0.171 -0.004 -0.106 -1.371 -0.951 -1.782 -0.150 -0.744 -0.617 -0.304 -0.264 -0.084 1.420 0.273 0.323 0.490 0.116 0.674 0.202 0.221 0.316 0.146 0.331 0.327 0.670 0.741 0.677 0.683 0.620 0.666 0.863 0.823 0.774 0.695 0.673 0.851 94.344 13.184 39.746 45.195 53.761 49.729 41.843 38.972 72.934 40.475 45.155 40.013 228.270 106.977 214.474 168.399 164.549 220.330 139.189 118.265 115.840 205.031 255.988 32.508 40.237 102.415 0.000 288A,289A,290A,291A,292A,293A,294A,295A,296A,298A,297A,299A 269,270,271,272,273,274,275,276,277,278,279,280 select rosetta_sele, (chain A and resid 288,289,290,291,292,293,294,295,296,298,297,299) 3gml_0001\r\n", "state": "failed" }, "site_constraint": { "log": "", "state": "passed" }, "small_molecule_lattice_dock": { "log": "", "state": "passed" }, "smallmover_resselector": { "log": "", "state": "passed" }, "smart_annealer": { "log": "", "state": "passed" }, "splice_in_4loops_longer": { "log": "", "state": "passed" }, "splice_in_4loops_shorter": { "log": "", "state": "passed" }, "splice_out_H1_H2_longer": { "log": "", "state": "passed" }, "splice_out_H1_H2_same": { "log": "", "state": "passed" }, "splice_out_H1_H2_shorter": { "log": "", "state": "passed" }, "splice_out_H3_longer": { "log": "", "state": "passed" }, "splice_out_H3_same": { "log": "", "state": "passed" }, "splice_out_H3_shorter": { "log": "", "state": "passed" }, "splice_out_L1_L2_longer": { "log": "", "state": "passed" }, "splice_out_L1_L2_same": { "log": "", "state": "passed" }, "splice_out_L1_L2_shorter": { "log": "", "state": "passed" }, "splice_out_L3_longer": { "log": "", "state": "passed" }, "splice_out_L3_same": { "log": "", "state": "passed" }, "splice_out_L3_shorter": { "log": "", "state": "passed" }, "startfrom_file": { "log": "", "state": "passed" }, "stepwise_lores": { "log": "", "state": "passed" }, "stored_residue_subset": { "log": "", "state": "passed" }, "struc_set_fragment_picker": { "log": "", "state": "passed" }, "super_aln": { "log": "", "state": "passed" }, "supercharge": { "log": "", "state": "passed" }, "surface_docking": { "log": "", "state": "passed" }, "swa_protein_CCDclose": { "log": "", "state": "passed" }, "swa_protein_build_at_Cterminus": { "log": "", "state": "passed" }, "swa_protein_build_at_Nterminus": { "log": "", "state": "passed" }, "swa_protein_cluster": { "log": "", "state": "passed" }, "swa_protein_combine_loops": { "log": "", "state": "passed" }, "swa_protein_loop_sampler": { "log": "", "state": "passed" }, "swa_protein_prepack": { "log": "", "state": "passed" }, "swa_rna_erraser": { "log": "", "state": "passed" }, "swa_rna_gagu_01_append": { "log": "", "state": "passed" }, "swa_rna_gagu_02_prepend": { "log": "", "state": "passed" }, "swa_rna_gagu_03_append_to_silent": { "log": "", "state": "passed" }, "swa_rna_gagu_04_clustering": { "log": "", "state": "passed" }, "swa_rna_gagu_05_prepend_to_5primeterminus": { "log": "", "state": "passed" }, "swa_rna_gagu_06_append_to_3primeterminus": { "log": "", "state": "passed" }, "swa_rna_gagu_07_prepend_dinucleotide": { "log": "", "state": "passed" }, "swa_rna_gagu_08_append_dinucleotide": { "log": "", "state": "passed" }, "swa_rna_gagu_09_sample_virtual_ribose": { "log": "", "state": "passed" }, "swa_rna_gagu_10_prepend_and_ccd_close": { "log": "", "state": "passed" }, "swa_rna_gagu_11_append_and_ccd_close": { "log": "", "state": "passed" }, "swa_rna_gagu_12_helix_addition": { "log": "", "state": "passed" }, "swa_rna_gagu_13_chunk_combination_and_closure": { "log": "", "state": "passed" }, "swa_rna_gagu_14_combine_long_loop_filtering": { "log": "", "state": "passed" }, "swa_rna_gagu_15_combine_long_loop_sampling": { "log": "", "state": "passed" }, "swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide": { "log": "", "state": "passed" }, "swa_rna_gagu_17_append_floating_base": { "log": "", "state": "passed" }, "swa_rna_gagu_18_rebuild_bulge": { "log": "", "state": "passed" }, "swa_rna_gagu_19_prepend_floating_base_by_jump": { "log": "", "state": "passed" }, "swa_rna_gagu_20_append_floating_base_by_jump": { "log": "", "state": "passed" }, "swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump": { "log": "", "state": "passed" }, "swa_rna_gagu_22_prepend_and_kic_close": { "log": "", "state": "passed" }, "swa_rna_gagu_23_append_and_kic_close": { "log": "", "state": "passed" }, "swa_rna_loop_clusterer": { "log": "", "state": "passed" }, "swa_rna_loop_sampler": { "log": "", "state": "passed" }, "sweep_respair_energies": { "log": "", "state": "passed" }, "swm_add_rosettascripts": { "log": "", "state": "passed" }, "swm_beta_peptide_loop": { "log": "", "state": "passed" }, "swm_build_full_model": { "log": "", "state": "passed" }, "swm_dna_bridge": { "log": "", "state": "passed" }, "swm_dna_loop": { "log": "", "state": "passed" }, "swm_general_polymer_sampler": { "log": "", "state": "passed" }, "swm_l_rna": { "log": "", "state": "passed" }, "swm_protein_CCDmove": { "log": "", "state": "passed" }, "swm_protein_from_scratch": { "log": "", "state": "passed" }, "swm_protein_loop_sampler": { "log": "", "state": "passed" }, "swm_protein_move_inside_coiledcoil_by_bond": { "log": "", "state": "passed" }, "swm_protein_move_inside_helix_by_bond": { "log": "", "state": "passed" }, "swm_protein_preminimize": { "log": "", "state": "passed" }, "swm_rna_base_pair_constraints": { "log": "", "state": "passed" }, "swm_rna_checkpoint_partition": { "log": "", "state": "passed" }, "swm_rna_fourwayjunction": { "log": "", "state": "passed" }, "swm_rna_loop_design": { "log": "", "state": "passed" }, "swm_rna_move_align_dock": { "log": "", "state": "passed" }, "swm_rna_move_inside_helix_by_bond": { "log": "", "state": "passed" }, "swm_rna_move_inside_helix_by_jump": { "log": "", "state": "passed" }, "swm_rna_move_two_strands": { "log": "", "state": "passed" }, "swm_rna_nickedhelix": { "log": "", "state": "passed" }, "swm_rna_protonated_adenosine": { "log": "", "state": "passed" }, "swm_rna_singleloop": { "log": "", "state": "passed" }, "swm_rna_srl_triplet": { "log": "", "state": "passed" }, "symm_disulfidize": { "log": "", "state": "passed" }, "symm_rotamer_boltzmann": { "log": "", "state": "passed" }, "symmetric_cycpep_align_and_symmetrize": { "log": "", "state": "passed" }, "symmetric_docking": { "log": "", "state": "passed" }, "symmetrical_residue_selector": { "log": "", "state": "passed" }, "symmetry_data_resource": { "log": "", "state": "passed" }, "symmetry_multicomponent": { "log": "", "state": "passed" }, "target_clash": { "log": "", "state": "passed" }, "task_selector": { "log": "", "state": "passed" }, "tcrmodel": { "log": "", "state": "passed" }, "template_features": { "log": "", "state": "passed" }, "tensorflow_connection_test": { "log": "", "state": "passed" }, "tensorflow_manager": { "log": "", "state": "passed" }, "tensorflow_simple_model_load_and_evaluate": { "log": "", "state": "passed" }, "test1_benchmark": { "log": "", "state": "passed" }, "test_computed_saxs_spectrum": { "log": "", "state": "passed" }, "test_d_l_readin": { "log": "", "state": "passed" }, "test_degreaser": { "log": "", "state": "passed" }, "test_energy_method_options": { "log": "", "state": "passed" }, "test_idealize": { "log": "", "state": "passed" }, "test_rosetta_thread_manager_advanced_API": { "log": "", "state": "passed" }, "test_rosetta_thread_manager_basic_API": { "log": "", "state": "passed" }, "thermal_sampler": { "log": "", "state": "passed" }, "thread_local_tracers_check": { "log": "", "state": "passed" }, "threefold_symm_peptide_design": { "log": "", "state": "passed" }, "threefoldlinkermover_tbmb": { "log": "", "state": "passed" }, "threefoldlinkermover_tbmb_symmetric": { "log": "", "state": "passed" }, "tna_base_pairs": { "log": "", "state": "passed" }, "torsion_restricted_sampling": { "log": "", "state": "passed" }, "trRosetta": { "log": "", "state": "passed" }, "trRosettaConstraintGenerator": { "log": "", "state": "passed" }, "trRosettaConstraintGenerator_rosettascripts": { "log": "", "state": "passed" }, "trRosettaProtocolMover": { "log": "", "state": "passed" }, "trRosettaProtocolMover_rosettascripts": { "log": "", "state": "passed" }, "trRosettaProtocolMover_rosettascripts_diskwrite": { "log": "", "state": "passed" }, "trRosettaProtocolMover_rosettascripts_diskwrite_only": { "log": "", "state": "passed" }, "trRosetta_test_predict": { "log": "", "state": "passed" }, "trRosetta_test_predict_ubiquitin": { "log": "", "state": "passed" }, "trRosetta_test_predict_ubiquitin_cst_file_write": { "log": "", "state": "passed" }, "trRosetta_test_predict_ubiquitin_cst_file_write_only": { "log": "", "state": "passed" }, "trRosetta_test_predict_ubiquitin_init_by_bins": { "log": "", "state": "passed" }, "unfolded_state_energy_calc": { "log": "", "state": "passed" }, "validate_database": { "log": "", "state": "passed" }, "vancomycin": { "log": "", "state": "passed" }, "vip": { "log": "", "state": "passed" }, "voids_penalty_energy_design": { "log": "", "state": "passed" }, "voids_penalty_energy_design_symmetry": { "log": "", "state": "passed" }, "write_mol_file": { "log": "", "state": "passed" }, "zinc_heterodimer": { "log": "", "state": "passed" }, "zinc_homodimer_design": { "log": "", "state": "passed" }, "zinc_homodimer_setup": { "log": "", "state": "passed" } } }