data_7191 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for Pseudomonas aeruginosa Hypothetical Protein RPA1041: Northeast Structural Genomics Consortium target Pat90 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexander . . 2 Atreya Hanudatta S. . 3 Liu Gaohua . . 4 Sukumaran Dinesh . . 5 Garcia Maite . . 6 Yee Adelinda . . 7 Arrowsmith Cheryl . . 8 Szyperski Thomas . . stop_ _BMRB_accession_number 7191 _BMRB_flat_file_name bmr7191.str _Entry_type new _Submission_date 2006-06-26 _Accession_date 2006-06-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 442 "13C chemical shifts" 337 "15N chemical shifts" 86 "spectral peak list" ? stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution NMR Structure of Pseudomonas aeruginosa Hypothetical Protein RPA1041 ; _Citation_status "in preparation" _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eletsky Alexander . . 2 Atreya Hanudatta S. . 3 Liu Gaohua . . 4 Sukumaran Dinesh . . 5 Garcia Maite . . 6 Yee Adelinda . . 7 Arrowsmith Cheryl . . 8 Szyperski Thomas . . stop_ _Journal_abbreviation "Proteins: Struct. Funct. Genet." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "pat90 monomer" _Abbreviation_common "pat90 monomer" loop_ _Mol_system_component_name _Mol_label "pat90 monomer" $pat90_protein stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_relation_type _Database_entry_details PDB 2HFV ? ? ? RCSB RCSB038299 ? ? ? stop_ save_ ######################## # Monomeric polymers # ######################## save_pat90_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pat90 _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MGSSHHHHHHSSGRENLYFQ GHLRELLRTNDAVLLSAVGA LLDGADIGHLVLDQNMSILE GSLGVIPRRVLVHEDDLAGA RRLLTDAGLAHELRSDD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 SER 12 SER 13 GLY 14 ARG 15 GLU 16 ASN 17 LEU 18 TYR 19 PHE 20 GLN 21 GLY 22 HIS 23 LEU 24 ARG 25 GLU 26 LEU 27 LEU 28 ARG 29 THR 30 ASN 31 ASP 32 ALA 33 VAL 34 LEU 35 LEU 36 SER 37 ALA 38 VAL 39 GLY 40 ALA 41 LEU 42 LEU 43 ASP 44 GLY 45 ALA 46 ASP 47 ILE 48 GLY 49 HIS 50 LEU 51 VAL 52 LEU 53 ASP 54 GLN 55 ASN 56 MET 57 SER 58 ILE 59 LEU 60 GLU 61 GLY 62 SER 63 LEU 64 GLY 65 VAL 66 ILE 67 PRO 68 ARG 69 ARG 70 VAL 71 LEU 72 VAL 73 HIS 74 GLU 75 ASP 76 ASP 77 LEU 78 ALA 79 GLY 80 ALA 81 ARG 82 ARG 83 LEU 84 LEU 85 THR 86 ASP 87 ALA 88 GLY 89 LEU 90 ALA 91 HIS 92 GLU 93 LEU 94 ARG 95 SER 96 ASP 97 ASP stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pat90_protein "P. aeruginosa" 287 Eubacteria . Pseudomonas aeruginosa stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $pat90_protein "recombinant technology" "E. coli" ? ? "BL21 DE3 gold magic" "p15Tv lic" stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pat90_protein 0.5 mM "[U-100% 13C; U-100% 15N]" MOPS 10 mM ? NaCl 450 mM ? NaN3 0.01 "% w/w" ? ZnSO4 10 mM ? DTT 10 mM ? benzamidine 1 mM ? "inhibitor cocktail" 1 mM ? stop_ save_ save_NC7 _Saveframe_category sample _Sample_type solution _Details ; One equivalent was used for the unit of the component "inhibitor cocktail" in the sample. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pat90_protein 0.5 mM "[U-7% 13C; U-100% 15N]" MOPS 10 mM ? NaCl 450 mM ? NaN3 0.01 "% w/w" ? ZnSO4 10 mM ? DTT 10 mM ? benzamidine 1 mM ? "inhibitor cocktail" 1 mM ? stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Vendor _Address _Electronic_address "Varian, Inc." ? ? stop_ loop_ _Task "NMR data acqusition" stop_ save_ save_xeasy _Saveframe_category software _Name xeasy _Version 1.3.13 loop_ _Task "Spectral analysis" stop_ _Details ; Ch. Bartels, T.-H. Xia, M. Billeter, P. Guntert and K. Wuthrich (1995), J. Biomolecular NMR 5, 1-10. ; save_ save_CARA _Saveframe_category software _Name CARA _Version 1.5.3 loop_ _Task "Spectral analysis" stop_ _Details ; The Computer Aided Resonance Assignment Tutorial by Rochus Keller, first edition 2004, ISBN 3-85600-112-3, CANTINA Verlag. ; save_ save_PROSA _Saveframe_category software _Name PROSA _Version 6.0 loop_ _Task "NMR data processing" stop_ _Details ; Guntert, P., Dutsch, V., Wider, G. & Wuthrich K., J. Biomol. NMR 2, 619-629 (1992). ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_750MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; 2D 1H15N HSQC 2D 1H13C HSQC (ali) 2D 1H13C HSQC (aro) 2D CT-1H13C HSQC (ali) 2D CT-1H13C HSQC (aro) 3D HNCO (4,3)D GFT CABCA(CO)NHN (4,3)D GFT HNNCABCA 3D HAB(CO)NH (4,3)D GFT HCCH-COSY (ali) 3D (H)CCH-TOCSY (ali) 3D 15N-, 13Cali-, 13Caro-resolved NOESY 2D 28ms CT-1H13C_HSQC (methyl) 2D 56ms CT-1H13C_HSQC (methyl) 3D (H)CCH-COSY (ali) ; save_ save_2D_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H15N HSQC" _Sample_label $NC save_ save_2D_1H13C_HSQC_(ali) _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H13C HSQC (ali)" _Sample_label $NC save_ save_2D_1H13C_HSQC_(aro) _Saveframe_category NMR_applied_experiment _Experiment_name "2D 1H13C HSQC (aro)" _Sample_label $NC save_ save_2D_CT-1H13C_HSQC_(ali) _Saveframe_category NMR_applied_experiment _Experiment_name "2D CT-1H13C HSQC (ali)" _Sample_label $NC save_ save_2D_CT-1H13C_HSQC_(aro) _Saveframe_category NMR_applied_experiment _Experiment_name "2D CT-1H13C HSQC (aro)" _Sample_label $NC save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name "3D HNCO" _Sample_label $NC save_ save_(4,3)D_GFT_CABCA(CO)NHN _Saveframe_category NMR_applied_experiment _Experiment_name "(4,3)D GFT CABCA(CO)NHN" _Sample_label $NC save_ save_3D_HAB(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name "3D HAB(CO)NH" _Sample_label $NC save_ save_(4,3)D_GFT_HNNCABCA _Saveframe_category NMR_applied_experiment _Experiment_name "(4,3)D GFT HNNCABCA" _Sample_label $NC save_ save_(4,3)D_GFT_HCCH-COSY_(ali) _Saveframe_category NMR_applied_experiment _Experiment_name "(4,3)D GFT HCCH-COSY (ali)" _Sample_label $NC save_ save_3D_(H)CCH-COSY_(ali) _Saveframe_category NMR_applied_experiment _Experiment_name "3D (H)CCH-COSY (ali)" _Sample_label $NC save_ save_3D_15N-,_13Cali-,_13Caro-resolved_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name "3D 15N-, 13Cali-, 13Caro-resolved NOESY" _Sample_label $NC save_ save_2D_28ms_CT-1H13C_HSQC_(methyl) _Saveframe_category NMR_applied_experiment _Experiment_name "2D 28ms CT-1H13C HSQC (methyl)" _Sample_label $NC7 save_ save_2D_56ms_CT-1H13C_HSQC_(methyl) _Saveframe_category NMR_applied_experiment _Experiment_name "2D 56ms CT-1H13C HSQC (methyl)" _Sample_label $NC7 save_ save_3D_(H)CCH-TOCSY_(ali) _Saveframe_category NMR_applied_experiment _Experiment_name "3D (H)CCH-TOCSY (ali)" _Sample_label $NC save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.1 K pH 6.5 0.1 pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 "methyl protons" ppm 0.0 internal direct ? ? ? 1.0 DSS C 13 "methyl protons" ppm 0.0 . indirect ? ? ? 0.251449530 DSS N 15 "methyl protons" ppm 0.0 . indirect ? ? ? 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label $2D_1H15N_HSQC $2D_1H13C_HSQC_(ali) $2D_1H13C_HSQC_(aro) $2D_CT-1H13C_HSQC_(ali) $2D_CT-1H13C_HSQC_(aro) $3D_HNCO $(4,3)D_GFT_CABCA(CO)NHN $(4,3)D_GFT_HNNCABCA $3D_HAB(CO)NH $(4,3)D_GFT_HCCH-COSY_(ali) $3D_15N-,_13Cali-,_13Caro-resolved_NOESY $2D_28ms_CT-1H13C_HSQC_(methyl) $2D_56ms_CT-1H13C_HSQC_(methyl) $3D_(H)CCH-TOCSY_(ali) stop_ loop_ _Sample_label $NC $NC7 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "pat90 monomer" loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 13 13 GLY H H 8.500 0.02 1 2 13 13 GLY HA2 H 4.007 0.02 1 3 13 13 GLY HA3 H 4.007 0.02 1 4 13 13 GLY C C 174.507 0.3 1 5 13 13 GLY CA C 45.562 0.3 1 6 13 13 GLY N N 110.924 0.3 1 7 14 14 ARG H H 8.202 0.02 1 8 14 14 ARG HA H 4.304 0.02 1 9 14 14 ARG HB2 H 1.773 0.02 2 10 14 14 ARG HB3 H 1.873 0.02 2 11 14 14 ARG HG2 H 1.598 0.02 1 12 14 14 ARG HG3 H 1.598 0.02 1 13 14 14 ARG HD2 H 3.151 0.02 1 14 14 14 ARG HD3 H 3.151 0.02 1 15 14 14 ARG C C 176.687 0.3 1 16 14 14 ARG CA C 56.164 0.3 1 17 14 14 ARG CB C 30.629 0.3 1 18 14 14 ARG CG C 27.105 0.3 1 19 14 14 ARG CD C 43.215 0.3 1 20 14 14 ARG N N 120.361 0.3 1 21 15 15 GLU H H 8.629 0.02 1 22 15 15 GLU HA H 4.230 0.02 1 23 15 15 GLU HB2 H 1.987 0.02 2 24 15 15 GLU HB3 H 2.067 0.02 2 25 15 15 GLU HG2 H 2.282 0.02 1 26 15 15 GLU HG3 H 2.282 0.02 1 27 15 15 GLU C C 176.501 0.3 1 28 15 15 GLU CA C 57.031 0.3 1 29 15 15 GLU CB C 29.806 0.3 1 30 15 15 GLU CG C 36.260 0.3 1 31 15 15 GLU N N 120.846 0.3 1 32 16 16 ASN H H 8.383 0.02 1 33 16 16 ASN HA H 4.662 0.02 1 34 16 16 ASN HB2 H 2.794 0.02 2 35 16 16 ASN HB3 H 2.835 0.02 2 36 16 16 ASN HD21 H 6.929 0.02 2 37 16 16 ASN HD22 H 7.609 0.02 2 38 16 16 ASN C C 175.742 0.3 1 39 16 16 ASN CA C 53.490 0.3 1 40 16 16 ASN CB C 38.655 0.3 1 41 16 16 ASN N N 118.986 0.3 1 42 16 16 ASN ND2 N 112.842 0.3 1 43 17 17 LEU H H 8.114 0.02 1 44 17 17 LEU HA H 4.171 0.02 1 45 17 17 LEU HB2 H 1.395 0.02 2 46 17 17 LEU HB3 H 1.613 0.02 2 47 17 17 LEU HG H 1.582 0.02 1 48 17 17 LEU HD1 H 0.860 0.02 1 49 17 17 LEU HD2 H 0.797 0.02 1 50 17 17 LEU C C 177.686 0.3 1 51 17 17 LEU CA C 55.935 0.3 1 52 17 17 LEU CB C 41.850 0.3 1 53 17 17 LEU CG C 26.889 0.3 1 54 17 17 LEU CD1 C 25.206 0.3 1 55 17 17 LEU CD2 C 23.296 0.3 1 56 17 17 LEU N N 121.511 0.3 1 57 18 18 TYR H H 8.061 0.02 1 58 18 18 TYR N N 120.226 0.3 1 59 19 19 PHE H H 8.073 0.02 1 60 19 19 PHE N N 119.498 0.3 1 61 20 20 GLN HA H 4.178 0.02 1 62 20 20 GLN HB2 H 2.064 0.02 2 63 20 20 GLN HB3 H 2.205 0.02 2 64 20 20 GLN HG2 H 2.417 0.02 1 65 20 20 GLN HG3 H 2.417 0.02 1 66 20 20 GLN HE21 H 7.464 0.02 2 67 20 20 GLN HE22 H 6.881 0.02 2 68 20 20 GLN CA C 56.632 0.3 1 69 20 20 GLN CB C 28.664 0.3 1 70 20 20 GLN CG C 34.031 0.3 1 71 20 20 GLN NE2 N 111.826 0.3 1 72 23 23 LEU H H 7.446 0.02 1 73 23 23 LEU HA H 4.602 0.02 1 74 23 23 LEU HB2 H 1.139 0.02 2 75 23 23 LEU HB3 H 1.742 0.02 2 76 23 23 LEU HG H 1.567 0.02 1 77 23 23 LEU HD1 H 0.743 0.02 1 78 23 23 LEU HD2 H 0.580 0.02 1 79 23 23 LEU C C 177.246 0.3 1 80 23 23 LEU CA C 53.930 0.3 1 81 23 23 LEU CB C 43.204 0.3 1 82 23 23 LEU CG C 26.894 0.3 1 83 23 23 LEU CD1 C 26.407 0.3 1 84 23 23 LEU CD2 C 22.165 0.3 1 85 23 23 LEU N N 118.501 0.3 1 86 24 24 ARG H H 9.437 0.02 1 87 24 24 ARG HA H 4.722 0.02 1 88 24 24 ARG HB2 H 1.506 0.02 2 89 24 24 ARG HB3 H 1.808 0.02 2 90 24 24 ARG HG2 H 1.455 0.02 2 91 24 24 ARG HG3 H 1.612 0.02 2 92 24 24 ARG HD2 H 3.168 0.02 2 93 24 24 ARG HD3 H 3.302 0.02 2 94 24 24 ARG C C 174.876 0.3 1 95 24 24 ARG CA C 52.147 0.3 1 96 24 24 ARG CB C 34.188 0.3 1 97 24 24 ARG CG C 26.445 0.3 1 98 24 24 ARG CD C 41.889 0.3 1 99 24 24 ARG N N 120.307 0.3 1 100 25 25 GLU H H 8.869 0.02 1 101 25 25 GLU HA H 4.338 0.02 1 102 25 25 GLU HB2 H 1.933 0.02 1 103 25 25 GLU HB3 H 1.933 0.02 1 104 25 25 GLU HG2 H 1.803 0.02 2 105 25 25 GLU HG3 H 2.078 0.02 2 106 25 25 GLU C C 175.065 0.3 1 107 25 25 GLU CA C 56.842 0.3 1 108 25 25 GLU CB C 30.696 0.3 1 109 25 25 GLU CG C 37.173 0.3 1 110 25 25 GLU N N 122.374 0.3 1 111 26 26 LEU H H 9.548 0.02 1 112 26 26 LEU HA H 4.383 0.02 1 113 26 26 LEU HB2 H 1.276 0.02 2 114 26 26 LEU HB3 H 1.719 0.02 2 115 26 26 LEU HG H 1.423 0.02 1 116 26 26 LEU HD1 H 0.884 0.02 1 117 26 26 LEU HD2 H 0.731 0.02 1 118 26 26 LEU C C 175.817 0.3 1 119 26 26 LEU CA C 55.481 0.3 1 120 26 26 LEU CB C 44.776 0.3 1 121 26 26 LEU CG C 26.910 0.3 1 122 26 26 LEU CD1 C 24.433 0.3 1 123 26 26 LEU CD2 C 27.326 0.3 1 124 26 26 LEU N N 129.290 0.3 1 125 27 27 LEU H H 7.549 0.02 1 126 27 27 LEU HA H 4.682 0.02 1 127 27 27 LEU HB2 H 1.806 0.02 2 128 27 27 LEU HB3 H 1.857 0.02 2 129 27 27 LEU HG H 1.444 0.02 1 130 27 27 LEU HD1 H 0.722 0.02 1 131 27 27 LEU HD2 H 0.716 0.02 1 132 27 27 LEU C C 172.705 0.3 1 133 27 27 LEU CA C 54.504 0.3 1 134 27 27 LEU CB C 44.314 0.3 1 135 27 27 LEU CG C 26.222 0.3 1 136 27 27 LEU CD1 C 25.759 0.3 1 137 27 27 LEU CD2 C 27.675 0.3 1 138 27 27 LEU N N 112.605 0.3 1 139 28 28 ARG H H 8.811 0.02 1 140 28 28 ARG HA H 5.544 0.02 1 141 28 28 ARG HB2 H 1.534 0.02 2 142 28 28 ARG HB3 H 2.015 0.02 2 143 28 28 ARG HG2 H 1.596 0.02 1 144 28 28 ARG HG3 H 1.596 0.02 1 145 28 28 ARG HD2 H 2.950 0.02 2 146 28 28 ARG HD3 H 3.241 0.02 2 147 28 28 ARG C C 174.321 0.3 1 148 28 28 ARG CA C 53.975 0.3 1 149 28 28 ARG CB C 33.390 0.3 1 150 28 28 ARG CG C 24.640 0.3 1 151 28 28 ARG CD C 43.786 0.3 1 152 28 28 ARG N N 119.278 0.3 1 153 29 29 THR H H 8.881 0.02 1 154 29 29 THR HA H 4.739 0.02 1 155 29 29 THR HB H 4.377 0.02 1 156 29 29 THR HG2 H 0.920 0.02 1 157 29 29 THR C C 171.459 0.3 1 158 29 29 THR CA C 60.973 0.3 1 159 29 29 THR CB C 67.094 0.3 1 160 29 29 THR CG2 C 19.071 0.3 1 161 29 29 THR N N 116.182 0.3 1 162 30 30 ASN H H 8.530 0.02 1 163 30 30 ASN HA H 5.122 0.02 1 164 30 30 ASN HB2 H 2.835 0.02 2 165 30 30 ASN HB3 H 2.682 0.02 2 166 30 30 ASN HD21 H 7.584 0.02 2 167 30 30 ASN HD22 H 6.807 0.02 2 168 30 30 ASN C C 174.753 0.3 1 169 30 30 ASN CA C 51.942 0.3 1 170 30 30 ASN CB C 39.244 0.3 1 171 30 30 ASN N N 124.415 0.3 1 172 30 30 ASN ND2 N 111.055 0.3 1 173 31 31 ASP H H 8.957 0.02 1 174 31 31 ASP HA H 4.622 0.02 1 175 31 31 ASP HB2 H 2.559 0.02 2 176 31 31 ASP HB3 H 3.145 0.02 2 177 31 31 ASP C C 175.724 0.3 1 178 31 31 ASP CA C 53.481 0.3 1 179 31 31 ASP CB C 41.641 0.3 1 180 31 31 ASP N N 124.163 0.3 1 181 32 32 ALA H H 8.834 0.02 1 182 32 32 ALA HA H 4.000 0.02 1 183 32 32 ALA HB H 1.535 0.02 1 184 32 32 ALA C C 180.426 0.3 1 185 32 32 ALA CA C 54.817 0.3 1 186 32 32 ALA CB C 19.373 0.3 1 187 32 32 ALA N N 129.421 0.3 1 188 33 33 VAL H H 8.141 0.02 1 189 33 33 VAL HA H 3.706 0.02 1 190 33 33 VAL HB H 2.367 0.02 1 191 33 33 VAL HG1 H 0.961 0.02 1 192 33 33 VAL HG2 H 1.073 0.02 1 193 33 33 VAL C C 179.112 0.3 1 194 33 33 VAL CA C 65.779 0.3 1 195 33 33 VAL CB C 31.114 0.3 1 196 33 33 VAL CG1 C 21.188 0.3 1 197 33 33 VAL CG2 C 22.464 0.3 1 198 33 33 VAL N N 120.563 0.3 1 199 34 34 LEU H H 7.531 0.02 1 200 34 34 LEU HA H 4.202 0.02 1 201 34 34 LEU HB2 H 1.571 0.02 2 202 34 34 LEU HB3 H 1.946 0.02 2 203 34 34 LEU HG H 1.424 0.02 1 204 34 34 LEU HD1 H 0.946 0.02 1 205 34 34 LEU HD2 H 0.973 0.02 1 206 34 34 LEU C C 178.863 0.3 1 207 34 34 LEU CA C 57.066 0.3 1 208 34 34 LEU CB C 40.767 0.3 1 209 34 34 LEU CG C 27.373 0.3 1 210 34 34 LEU CD1 C 24.215 0.3 1 211 34 34 LEU CD2 C 25.583 0.3 1 212 34 34 LEU N N 123.907 0.3 1 213 35 35 LEU H H 8.330 0.02 1 214 35 35 LEU HA H 3.722 0.02 1 215 35 35 LEU HB2 H 1.615 0.02 1 216 35 35 LEU HB3 H 1.615 0.02 1 217 35 35 LEU HG H 1.560 0.02 1 218 35 35 LEU HD1 H 0.738 0.02 1 219 35 35 LEU HD2 H 0.738 0.02 1 220 35 35 LEU C C 180.028 0.3 1 221 35 35 LEU CA C 58.197 0.3 1 222 35 35 LEU CB C 41.689 0.3 1 223 35 35 LEU CG C 26.695 0.3 1 224 35 35 LEU CD1 C 24.653 0.3 1 225 35 35 LEU N N 117.741 0.3 1 226 36 36 SER H H 7.939 0.02 1 227 36 36 SER HA H 4.274 0.02 1 228 36 36 SER HB2 H 4.032 0.02 1 229 36 36 SER HB3 H 4.032 0.02 1 230 36 36 SER C C 176.931 0.3 1 231 36 36 SER CA C 61.278 0.3 1 232 36 36 SER CB C 62.411 0.3 1 233 36 36 SER N N 114.924 0.3 1 234 37 37 ALA H H 8.114 0.02 1 235 37 37 ALA HA H 4.204 0.02 1 236 37 37 ALA HB H 1.558 0.02 1 237 37 37 ALA C C 180.915 0.3 1 238 37 37 ALA CA C 54.832 0.3 1 239 37 37 ALA CB C 18.147 0.3 1 240 37 37 ALA N N 126.104 0.3 1 241 38 38 VAL H H 8.875 0.02 1 242 38 38 VAL HA H 3.405 0.02 1 243 38 38 VAL HB H 2.101 0.02 1 244 38 38 VAL HG1 H 0.736 0.02 1 245 38 38 VAL HG2 H 0.964 0.02 1 246 38 38 VAL C C 177.433 0.3 1 247 38 38 VAL CA C 66.303 0.3 1 248 38 38 VAL CB C 31.568 0.3 1 249 38 38 VAL CG1 C 21.526 0.3 1 250 38 38 VAL CG2 C 23.755 0.3 1 251 38 38 VAL N N 118.905 0.3 1 252 39 39 GLY H H 8.295 0.02 1 253 39 39 GLY HA2 H 3.383 0.02 2 254 39 39 GLY HA3 H 3.907 0.02 2 255 39 39 GLY C C 174.697 0.3 1 256 39 39 GLY CA C 47.661 0.3 1 257 39 39 GLY N N 106.943 0.3 1 258 40 40 ALA H H 7.736 0.02 1 259 40 40 ALA HA H 4.278 0.02 1 260 40 40 ALA HB H 1.525 0.02 1 261 40 40 ALA C C 181.798 0.3 1 262 40 40 ALA CA C 54.697 0.3 1 263 40 40 ALA CB C 18.269 0.3 1 264 40 40 ALA N N 121.373 0.3 1 265 41 41 LEU H H 7.889 0.02 1 266 41 41 LEU HA H 4.078 0.02 1 267 41 41 LEU HB2 H 1.909 0.02 1 268 41 41 LEU HB3 H 1.331 0.02 1 269 41 41 LEU HG H 1.749 0.02 1 270 41 41 LEU HD1 H 0.769 0.02 1 271 41 41 LEU HD2 H 0.849 0.02 1 272 41 41 LEU C C 179.736 0.3 1 273 41 41 LEU CA C 57.296 0.3 1 274 41 41 LEU CB C 42.534 0.3 1 275 41 41 LEU CG C 26.902 0.3 1 276 41 41 LEU CD1 C 25.776 0.3 1 277 41 41 LEU CD2 C 23.979 0.3 1 278 41 41 LEU N N 121.067 0.3 1 279 42 42 LEU H H 8.325 0.02 1 280 42 42 LEU HA H 3.860 0.02 1 281 42 42 LEU HB2 H 1.385 0.02 2 282 42 42 LEU HB3 H 1.563 0.02 2 283 42 42 LEU HG H 1.704 0.02 1 284 42 42 LEU HD1 H 0.087 0.02 1 285 42 42 LEU HD2 H 0.599 0.02 1 286 42 42 LEU C C 179.612 0.3 1 287 42 42 LEU CA C 57.962 0.3 1 288 42 42 LEU CB C 39.646 0.3 1 289 42 42 LEU CG C 25.912 0.3 1 290 42 42 LEU CD1 C 25.545 0.3 1 291 42 42 LEU CD2 C 22.115 0.3 1 292 42 42 LEU N N 118.959 0.3 1 293 43 43 ASP H H 8.958 0.02 1 294 43 43 ASP HA H 4.547 0.02 1 295 43 43 ASP HB2 H 2.715 0.02 2 296 43 43 ASP HB3 H 2.899 0.02 2 297 43 43 ASP C C 181.104 0.3 1 298 43 43 ASP CA C 57.290 0.3 1 299 43 43 ASP CB C 40.160 0.3 1 300 43 43 ASP N N 120.051 0.3 1 301 44 44 GLY H H 8.165 0.02 1 302 44 44 GLY HA2 H 3.951 0.02 1 303 44 44 GLY HA3 H 3.951 0.02 1 304 44 44 GLY C C 174.170 0.3 1 305 44 44 GLY CA C 46.763 0.3 1 306 44 44 GLY N N 107.711 0.3 1 307 45 45 ALA H H 7.306 0.02 1 308 45 45 ALA HA H 4.566 0.02 1 309 45 45 ALA HB H 1.454 0.02 1 310 45 45 ALA C C 175.813 0.3 1 311 45 45 ALA CA C 50.751 0.3 1 312 45 45 ALA CB C 20.842 0.3 1 313 45 45 ALA N N 122.006 0.3 1 314 46 46 ASP H H 8.035 0.02 1 315 46 46 ASP HA H 4.333 0.02 1 316 46 46 ASP HB2 H 2.650 0.02 2 317 46 46 ASP HB3 H 3.120 0.02 2 318 46 46 ASP C C 174.939 0.3 1 319 46 46 ASP CA C 55.263 0.3 1 320 46 46 ASP CB C 39.630 0.3 1 321 46 46 ASP N N 117.502 0.3 1 322 47 47 ILE H H 8.245 0.02 1 323 47 47 ILE HA H 4.227 0.02 1 324 47 47 ILE HB H 1.661 0.02 1 325 47 47 ILE HG12 H 1.660 0.02 2 326 47 47 ILE HG13 H 0.886 0.02 2 327 47 47 ILE HG2 H 0.962 0.02 1 328 47 47 ILE HD1 H 0.790 0.02 1 329 47 47 ILE C C 176.625 0.3 1 330 47 47 ILE CA C 60.613 0.3 1 331 47 47 ILE CB C 38.757 0.3 1 332 47 47 ILE CG1 C 27.325 0.3 1 333 47 47 ILE CG2 C 17.491 0.3 1 334 47 47 ILE CD1 C 13.474 0.3 1 335 47 47 ILE N N 118.501 0.3 1 336 48 48 GLY H H 9.265 0.02 1 337 48 48 GLY HA2 H 3.754 0.02 2 338 48 48 GLY HA3 H 4.127 0.02 2 339 48 48 GLY C C 173.016 0.3 1 340 48 48 GLY CA C 45.453 0.3 1 341 48 48 GLY N N 118.743 0.3 1 342 49 49 HIS H H 8.396 0.02 1 343 49 49 HIS HA H 5.468 0.02 1 344 49 49 HIS HB2 H 2.892 0.02 1 345 49 49 HIS HB3 H 3.063 0.02 1 346 49 49 HIS HD2 H 6.486 0.02 1 347 49 49 HIS C C 172.396 0.3 1 348 49 49 HIS CA C 55.028 0.3 1 349 49 49 HIS CB C 31.849 0.3 1 350 49 49 HIS CD2 C 125.249 0.3 1 351 49 49 HIS N N 117.750 0.3 1 352 50 50 LEU H H 8.816 0.02 1 353 50 50 LEU HA H 4.678 0.02 1 354 50 50 LEU HB2 H 1.389 0.02 2 355 50 50 LEU HB3 H 1.500 0.02 2 356 50 50 LEU HG H 1.427 0.02 1 357 50 50 LEU HD1 H 0.828 0.02 2 358 50 50 LEU HD2 H 0.797 0.02 2 359 50 50 LEU C C 175.126 0.3 1 360 50 50 LEU CA C 53.258 0.3 1 361 50 50 LEU CB C 46.321 0.3 1 362 50 50 LEU CG C 27.104 0.3 1 363 50 50 LEU CD1 C 24.880 0.3 1 364 50 50 LEU CD2 C 25.307 0.3 1 365 50 50 LEU N N 121.062 0.3 1 366 51 51 VAL H H 8.630 0.02 1 367 51 51 VAL HA H 5.033 0.02 1 368 51 51 VAL HB H 2.077 0.02 1 369 51 51 VAL HG1 H 0.888 0.02 1 370 51 51 VAL HG2 H 1.099 0.02 1 371 51 51 VAL C C 175.685 0.3 1 372 51 51 VAL CA C 61.051 0.3 1 373 51 51 VAL CB C 32.502 0.3 1 374 51 51 VAL CG1 C 21.983 0.3 1 375 51 51 VAL CG2 C 21.532 0.3 1 376 51 51 VAL N N 123.893 0.3 1 377 52 52 LEU H H 9.121 0.02 1 378 52 52 LEU HA H 4.769 0.02 1 379 52 52 LEU HB2 H 1.505 0.02 2 380 52 52 LEU HB3 H 1.673 0.02 2 381 52 52 LEU HG H 1.530 0.02 1 382 52 52 LEU HD1 H 0.837 0.02 1 383 52 52 LEU HD2 H 0.837 0.02 1 384 52 52 LEU C C 176.271 0.3 1 385 52 52 LEU CA C 53.615 0.3 1 386 52 52 LEU CB C 44.761 0.3 1 387 52 52 LEU CG C 27.067 0.3 1 388 52 52 LEU CD1 C 25.558 0.3 1 389 52 52 LEU CD2 C 24.005 0.3 1 390 52 52 LEU N N 128.180 0.3 1 391 53 53 ASP H H 8.673 0.02 1 392 53 53 ASP HA H 4.797 0.02 1 393 53 53 ASP HB2 H 2.635 0.02 2 394 53 53 ASP HB3 H 2.772 0.02 2 395 53 53 ASP C C 176.667 0.3 1 396 53 53 ASP CA C 53.980 0.3 1 397 53 53 ASP CB C 41.614 0.3 1 398 53 53 ASP N N 122.869 0.3 1 399 54 54 GLN H H 8.691 0.02 1 400 54 54 GLN HA H 4.289 0.02 1 401 54 54 GLN HB2 H 1.936 0.02 2 402 54 54 GLN HB3 H 2.080 0.02 2 403 54 54 GLN HG2 H 2.303 0.02 1 404 54 54 GLN HG3 H 2.303 0.02 1 405 54 54 GLN HE21 H 7.495 0.02 2 406 54 54 GLN HE22 H 6.847 0.02 2 407 54 54 GLN C C 175.437 0.3 1 408 54 54 GLN CA C 55.950 0.3 1 409 54 54 GLN CB C 29.859 0.3 1 410 54 54 GLN CG C 34.068 0.3 1 411 54 54 GLN N N 121.062 0.3 1 412 54 54 GLN NE2 N 111.373 0.3 1 413 55 55 ASN H H 8.569 0.02 1 414 55 55 ASN HA H 4.686 0.02 1 415 55 55 ASN HB2 H 2.835 0.02 1 416 55 55 ASN HB3 H 2.835 0.02 1 417 55 55 ASN HD21 H 7.770 0.02 2 418 55 55 ASN HD22 H 7.126 0.02 2 419 55 55 ASN C C 175.229 0.3 1 420 55 55 ASN CA C 53.452 0.3 1 421 55 55 ASN CB C 39.052 0.3 1 422 55 55 ASN N N 119.799 0.3 1 423 55 55 ASN ND2 N 113.751 0.3 1 424 56 56 MET H H 8.368 0.02 1 425 56 56 MET HA H 4.572 0.02 1 426 56 56 MET HB2 H 2.051 0.02 2 427 56 56 MET HB3 H 2.146 0.02 2 428 56 56 MET HG2 H 2.527 0.02 2 429 56 56 MET HG3 H 2.610 0.02 2 430 56 56 MET C C 176.001 0.3 1 431 56 56 MET CA C 55.274 0.3 1 432 56 56 MET CB C 32.941 0.3 1 433 56 56 MET CG C 32.049 0.3 1 434 56 56 MET N N 120.302 0.3 1 435 57 57 SER H H 8.407 0.02 1 436 57 57 SER HA H 4.530 0.02 1 437 57 57 SER HB2 H 3.896 0.02 1 438 57 57 SER HB3 H 3.896 0.02 1 439 57 57 SER C C 174.617 0.3 1 440 57 57 SER CA C 57.959 0.3 1 441 57 57 SER CB C 63.655 0.3 1 442 57 57 SER N N 116.532 0.3 1 443 58 58 ILE H H 8.120 0.02 1 444 58 58 ILE HA H 4.243 0.02 1 445 58 58 ILE HB H 1.930 0.02 1 446 58 58 ILE HG12 H 1.462 0.02 2 447 58 58 ILE HG13 H 1.188 0.02 2 448 58 58 ILE HG2 H 0.915 0.02 1 449 58 58 ILE HD1 H 0.874 0.02 1 450 58 58 ILE C C 176.319 0.3 1 451 58 58 ILE CA C 61.288 0.3 1 452 58 58 ILE CB C 38.500 0.3 1 453 58 58 ILE CG1 C 27.342 0.3 1 454 58 58 ILE CG2 C 17.910 0.3 1 455 58 58 ILE CD1 C 13.478 0.3 1 456 58 58 ILE N N 121.573 0.3 1 457 59 59 LEU H H 8.209 0.02 1 458 59 59 LEU HA H 4.382 0.02 1 459 59 59 LEU HB2 H 1.607 0.02 2 460 59 59 LEU HB3 H 1.659 0.02 2 461 59 59 LEU HG H 1.624 0.02 1 462 59 59 LEU HD1 H 0.942 0.02 1 463 59 59 LEU HD2 H 0.884 0.02 1 464 59 59 LEU C C 177.370 0.3 1 465 59 59 LEU CA C 55.046 0.3 1 466 59 59 LEU CB C 42.342 0.3 1 467 59 59 LEU CG C 27.070 0.3 1 468 59 59 LEU CD1 C 25.059 0.3 1 469 59 59 LEU CD2 C 23.546 0.3 1 470 59 59 LEU N N 124.837 0.3 1 471 60 60 GLU H H 8.351 0.02 1 472 60 60 GLU HA H 4.244 0.02 1 473 60 60 GLU HB2 H 2.002 0.02 2 474 60 60 GLU HB3 H 2.077 0.02 2 475 60 60 GLU HG2 H 2.280 0.02 1 476 60 60 GLU HG3 H 2.280 0.02 1 477 60 60 GLU C C 177.114 0.3 1 478 60 60 GLU CA C 56.863 0.3 1 479 60 60 GLU CB C 29.900 0.3 1 480 60 60 GLU CG C 36.276 0.3 1 481 60 60 GLU N N 121.494 0.3 1 482 61 61 GLY H H 8.438 0.02 1 483 61 61 GLY HA2 H 3.916 0.02 2 484 61 61 GLY HA3 H 4.103 0.02 2 485 61 61 GLY C C 174.454 0.3 1 486 61 61 GLY CA C 45.490 0.3 1 487 61 61 GLY N N 109.778 0.3 1 488 62 62 SER H H 8.149 0.02 1 489 62 62 SER HA H 4.509 0.02 1 490 62 62 SER HB2 H 3.916 0.02 1 491 62 62 SER HB3 H 3.916 0.02 1 492 62 62 SER C C 174.570 0.3 1 493 62 62 SER CA C 57.968 0.3 1 494 62 62 SER CB C 63.549 0.3 1 495 62 62 SER N N 115.445 0.3 1 496 63 63 LEU H H 8.319 0.02 1 497 63 63 LEU HA H 4.423 0.02 1 498 63 63 LEU HB2 H 1.654 0.02 2 499 63 63 LEU HB3 H 1.724 0.02 2 500 63 63 LEU HG H 1.669 0.02 1 501 63 63 LEU HD1 H 0.944 0.02 1 502 63 63 LEU HD2 H 0.894 0.02 1 503 63 63 LEU C C 177.720 0.3 1 504 63 63 LEU CA C 55.071 0.3 1 505 63 63 LEU CB C 42.513 0.3 1 506 63 63 LEU CG C 26.905 0.3 1 507 63 63 LEU CD1 C 25.067 0.3 1 508 63 63 LEU CD2 C 23.522 0.3 1 509 63 63 LEU N N 123.516 0.3 1 510 64 64 GLY H H 8.351 0.02 1 511 64 64 GLY HA2 H 3.995 0.02 1 512 64 64 GLY HA3 H 3.995 0.02 1 513 64 64 GLY C C 173.616 0.3 1 514 64 64 GLY CA C 45.234 0.3 1 515 64 64 GLY N N 109.416 0.3 1 516 65 65 VAL H H 7.984 0.02 1 517 65 65 VAL HA H 4.211 0.02 1 518 65 65 VAL HB H 2.076 0.02 1 519 65 65 VAL HG1 H 0.932 0.02 1 520 65 65 VAL HG2 H 0.955 0.02 1 521 65 65 VAL C C 176.063 0.3 1 522 65 65 VAL CA C 61.770 0.3 1 523 65 65 VAL CB C 32.817 0.3 1 524 65 65 VAL CG1 C 21.504 0.3 1 525 65 65 VAL CG2 C 20.864 0.3 1 526 65 65 VAL N N 119.283 0.3 1 527 66 66 ILE H H 8.477 0.02 1 528 66 66 ILE HA H 4.484 0.02 1 529 66 66 ILE HB H 1.845 0.02 1 530 66 66 ILE HG12 H 1.196 0.02 2 531 66 66 ILE HG13 H 1.568 0.02 2 532 66 66 ILE HG2 H 0.991 0.02 1 533 66 66 ILE HD1 H 0.852 0.02 1 534 66 66 ILE CA C 58.335 0.3 1 535 66 66 ILE CB C 38.956 0.3 1 536 66 66 ILE CG1 C 27.336 0.3 1 537 66 66 ILE CG2 C 17.339 0.3 1 538 66 66 ILE CD1 C 13.220 0.3 1 539 66 66 ILE N N 127.247 0.3 1 540 67 67 PRO HA H 4.311 0.02 1 541 67 67 PRO HB2 H 1.662 0.02 2 542 67 67 PRO HB3 H 2.042 0.02 2 543 67 67 PRO HG2 H 1.948 0.02 2 544 67 67 PRO HG3 H 1.998 0.02 2 545 67 67 PRO HD2 H 3.654 0.02 2 546 67 67 PRO HD3 H 4.032 0.02 2 547 67 67 PRO C C 175.590 0.3 1 548 67 67 PRO CA C 62.615 0.3 1 549 67 67 PRO CB C 32.172 0.3 1 550 67 67 PRO CG C 27.573 0.3 1 551 67 67 PRO CD C 51.007 0.3 1 552 68 68 ARG H H 7.957 0.02 1 553 68 68 ARG HA H 4.647 0.02 1 554 68 68 ARG HB2 H 1.701 0.02 2 555 68 68 ARG HB3 H 1.905 0.02 2 556 68 68 ARG HG2 H 1.770 0.02 2 557 68 68 ARG HG3 H 1.887 0.02 2 558 68 68 ARG HD2 H 3.106 0.02 2 559 68 68 ARG HD3 H 3.213 0.02 2 560 68 68 ARG C C 175.386 0.3 1 561 68 68 ARG CA C 55.940 0.3 1 562 68 68 ARG CB C 31.997 0.3 1 563 68 68 ARG CG C 28.444 0.3 1 564 68 68 ARG CD C 43.630 0.3 1 565 68 68 ARG N N 121.130 0.3 1 566 69 69 ARG H H 8.428 0.02 1 567 69 69 ARG HA H 4.942 0.02 1 568 69 69 ARG HB2 H 1.614 0.02 2 569 69 69 ARG HB3 H 1.665 0.02 2 570 69 69 ARG HG2 H 1.581 0.02 2 571 69 69 ARG HG3 H 1.622 0.02 2 572 69 69 ARG HD2 H 3.073 0.02 1 573 69 69 ARG HD3 H 3.073 0.02 1 574 69 69 ARG C C 174.716 0.3 1 575 69 69 ARG CA C 54.372 0.3 1 576 69 69 ARG CB C 34.030 0.3 1 577 69 69 ARG CG C 27.106 0.3 1 578 69 69 ARG CD C 44.329 0.3 1 579 69 69 ARG N N 118.247 0.3 1 580 70 70 VAL H H 8.770 0.02 1 581 70 70 VAL HA H 4.854 0.02 1 582 70 70 VAL HB H 1.978 0.02 1 583 70 70 VAL HG1 H 0.759 0.02 1 584 70 70 VAL HG2 H 0.849 0.02 1 585 70 70 VAL C C 174.704 0.3 1 586 70 70 VAL CA C 61.311 0.3 1 587 70 70 VAL CB C 32.741 0.3 1 588 70 70 VAL CG1 C 21.540 0.3 1 589 70 70 VAL CG2 C 21.736 0.3 1 590 70 70 VAL N N 120.981 0.3 1 591 71 71 LEU H H 9.547 0.02 1 592 71 71 LEU HA H 5.407 0.02 1 593 71 71 LEU HB2 H 1.634 0.02 1 594 71 71 LEU HB3 H 1.429 0.02 1 595 71 71 LEU HG H 1.520 0.02 1 596 71 71 LEU HD1 H 0.762 0.02 1 597 71 71 LEU HD2 H 0.662 0.02 1 598 71 71 LEU C C 176.185 0.3 1 599 71 71 LEU CA C 53.280 0.3 1 600 71 71 LEU CB C 44.783 0.3 1 601 71 71 LEU CG C 28.457 0.3 1 602 71 71 LEU CD1 C 26.225 0.3 1 603 71 71 LEU CD2 C 24.203 0.3 1 604 71 71 LEU N N 129.030 0.3 1 605 72 72 VAL H H 8.840 0.02 1 606 72 72 VAL HA H 4.818 0.02 1 607 72 72 VAL HB H 2.400 0.02 1 608 72 72 VAL HG1 H 0.972 0.02 1 609 72 72 VAL HG2 H 0.704 0.02 1 610 72 72 VAL C C 174.231 0.3 1 611 72 72 VAL CA C 57.809 0.3 1 612 72 72 VAL CB C 35.979 0.3 1 613 72 72 VAL CG1 C 22.840 0.3 1 614 72 72 VAL CG2 C 19.290 0.3 1 615 72 72 VAL N N 111.059 0.3 1 616 73 73 HIS H H 10.034 0.02 1 617 73 73 HIS HA H 4.278 0.02 1 618 73 73 HIS HB2 H 2.930 0.02 2 619 73 73 HIS HB3 H 3.090 0.02 2 620 73 73 HIS HD2 H 7.039 0.02 1 621 73 73 HIS C C 177.744 0.3 1 622 73 73 HIS CA C 59.180 0.3 1 623 73 73 HIS CB C 31.130 0.3 1 624 73 73 HIS CD2 C 117.665 0.3 1 625 73 73 HIS N N 123.885 0.3 1 626 74 74 GLU H H 8.461 0.02 1 627 74 74 GLU HA H 3.817 0.02 1 628 74 74 GLU HB2 H 1.869 0.02 2 629 74 74 GLU HB3 H 2.022 0.02 2 630 74 74 GLU HG2 H 2.178 0.02 1 631 74 74 GLU HG3 H 2.178 0.02 1 632 74 74 GLU C C 178.110 0.3 1 633 74 74 GLU CA C 59.548 0.3 1 634 74 74 GLU CB C 29.352 0.3 1 635 74 74 GLU CG C 35.167 0.3 1 636 74 74 GLU N N 126.492 0.3 1 637 75 75 ASP H H 11.133 0.02 1 638 75 75 ASP HA H 4.578 0.02 1 639 75 75 ASP HB2 H 2.822 0.02 1 640 75 75 ASP HB3 H 2.822 0.02 1 641 75 75 ASP C C 177.533 0.3 1 642 75 75 ASP CA C 56.834 0.3 1 643 75 75 ASP CB C 40.077 0.3 1 644 75 75 ASP N N 123.403 0.3 1 645 76 76 ASP H H 8.326 0.02 1 646 76 76 ASP HA H 5.096 0.02 1 647 76 76 ASP HB2 H 2.784 0.02 2 648 76 76 ASP HB3 H 2.992 0.02 2 649 76 76 ASP C C 176.305 0.3 1 650 76 76 ASP CA C 54.166 0.3 1 651 76 76 ASP CB C 43.650 0.3 1 652 76 76 ASP N N 117.206 0.3 1 653 77 77 LEU H H 7.391 0.02 1 654 77 77 LEU HA H 3.870 0.02 1 655 77 77 LEU HB2 H 1.320 0.02 2 656 77 77 LEU HB3 H 1.952 0.02 2 657 77 77 LEU HG H 1.484 0.02 1 658 77 77 LEU HD1 H 0.807 0.02 1 659 77 77 LEU HD2 H 0.872 0.02 1 660 77 77 LEU C C 177.558 0.3 1 661 77 77 LEU CA C 58.845 0.3 1 662 77 77 LEU CB C 42.757 0.3 1 663 77 77 LEU CG C 26.647 0.3 1 664 77 77 LEU CD1 C 23.336 0.3 1 665 77 77 LEU CD2 C 25.539 0.3 1 666 77 77 LEU N N 123.133 0.3 1 667 78 78 ALA H H 9.051 0.02 1 668 78 78 ALA HA H 4.101 0.02 1 669 78 78 ALA HB H 1.476 0.02 1 670 78 78 ALA C C 181.730 0.3 1 671 78 78 ALA CA C 55.407 0.3 1 672 78 78 ALA CB C 17.703 0.3 1 673 78 78 ALA N N 121.062 0.3 1 674 79 79 GLY H H 8.834 0.02 1 675 79 79 GLY HA2 H 3.827 0.02 2 676 79 79 GLY HA3 H 3.938 0.02 2 677 79 79 GLY C C 176.626 0.3 1 678 79 79 GLY CA C 46.562 0.3 1 679 79 79 GLY N N 108.243 0.3 1 680 80 80 ALA H H 8.843 0.02 1 681 80 80 ALA HA H 3.988 0.02 1 682 80 80 ALA HB H 1.505 0.02 1 683 80 80 ALA C C 179.044 0.3 1 684 80 80 ALA CA C 54.815 0.3 1 685 80 80 ALA CB C 19.753 0.3 1 686 80 80 ALA N N 125.343 0.3 1 687 81 81 ARG H H 8.740 0.02 1 688 81 81 ARG HA H 3.844 0.02 1 689 81 81 ARG HB2 H 1.924 0.02 1 690 81 81 ARG HB3 H 1.924 0.02 1 691 81 81 ARG HG2 H 1.550 0.02 2 692 81 81 ARG HG3 H 1.939 0.02 2 693 81 81 ARG HD2 H 3.106 0.02 2 694 81 81 ARG HD3 H 3.243 0.02 2 695 81 81 ARG C C 179.792 0.3 1 696 81 81 ARG CA C 60.068 0.3 1 697 81 81 ARG CB C 30.062 0.3 1 698 81 81 ARG CG C 29.131 0.3 1 699 81 81 ARG CD C 43.646 0.3 1 700 81 81 ARG N N 117.235 0.3 1 701 82 82 ARG H H 8.081 0.02 1 702 82 82 ARG HA H 4.041 0.02 1 703 82 82 ARG HB2 H 2.013 0.02 1 704 82 82 ARG HB3 H 2.013 0.02 1 705 82 82 ARG HG2 H 1.720 0.02 1 706 82 82 ARG HG3 H 1.720 0.02 1 707 82 82 ARG HD2 H 3.277 0.02 1 708 82 82 ARG HD3 H 3.277 0.02 1 709 82 82 ARG C C 177.640 0.3 1 710 82 82 ARG CA C 59.080 0.3 1 711 82 82 ARG CB C 29.783 0.3 1 712 82 82 ARG CG C 26.896 0.3 1 713 82 82 ARG CD C 43.188 0.3 1 714 82 82 ARG N N 122.552 0.3 1 715 83 83 LEU H H 7.971 0.02 1 716 83 83 LEU HA H 4.148 0.02 1 717 83 83 LEU HB2 H 1.757 0.02 1 718 83 83 LEU HB3 H 1.757 0.02 1 719 83 83 LEU HG H 1.558 0.02 1 720 83 83 LEU HD1 H 0.907 0.02 1 721 83 83 LEU HD2 H 0.826 0.02 1 722 83 83 LEU C C 179.796 0.3 1 723 83 83 LEU CA C 57.509 0.3 1 724 83 83 LEU CB C 42.522 0.3 1 725 83 83 LEU CG C 26.680 0.3 1 726 83 83 LEU CD1 C 24.867 0.3 1 727 83 83 LEU CD2 C 25.987 0.3 1 728 83 83 LEU N N 120.310 0.3 1 729 84 84 LEU H H 8.026 0.02 1 730 84 84 LEU HA H 3.886 0.02 1 731 84 84 LEU HB2 H 1.434 0.02 2 732 84 84 LEU HB3 H 1.767 0.02 2 733 84 84 LEU HG H 1.821 0.02 1 734 84 84 LEU HD1 H 0.859 0.02 1 735 84 84 LEU HD2 H 0.782 0.02 1 736 84 84 LEU C C 179.173 0.3 1 737 84 84 LEU CA C 58.633 0.3 1 738 84 84 LEU CB C 40.763 0.3 1 739 84 84 LEU CG C 30.240 0.3 1 740 84 84 LEU CD1 C 24.919 0.3 1 741 84 84 LEU CD2 C 25.363 0.3 1 742 84 84 LEU N N 117.742 0.3 1 743 85 85 THR H H 8.307 0.02 1 744 85 85 THR HA H 3.916 0.02 1 745 85 85 THR HB H 4.437 0.02 1 746 85 85 THR HG2 H 1.303 0.02 1 747 85 85 THR C C 178.468 0.3 1 748 85 85 THR CA C 67.110 0.3 1 749 85 85 THR CB C 67.983 0.3 1 750 85 85 THR CG2 C 21.049 0.3 1 751 85 85 THR N N 118.501 0.3 1 752 86 86 ASP H H 8.762 0.02 1 753 86 86 ASP HA H 4.466 0.02 1 754 86 86 ASP HB2 H 2.724 0.02 2 755 86 86 ASP HB3 H 2.852 0.02 2 756 86 86 ASP C C 177.121 0.3 1 757 86 86 ASP CA C 56.995 0.3 1 758 86 86 ASP CB C 39.839 0.3 1 759 86 86 ASP N N 125.488 0.3 1 760 87 87 ALA H H 7.426 0.02 1 761 87 87 ALA HA H 4.460 0.02 1 762 87 87 ALA HB H 1.511 0.02 1 763 87 87 ALA C C 177.198 0.3 1 764 87 87 ALA CA C 51.799 0.3 1 765 87 87 ALA CB C 19.944 0.3 1 766 87 87 ALA N N 119.431 0.3 1 767 88 88 GLY H H 7.809 0.02 1 768 88 88 GLY HA2 H 4.106 0.02 2 769 88 88 GLY HA3 H 4.292 0.02 2 770 88 88 GLY C C 175.814 0.3 1 771 88 88 GLY CA C 46.111 0.3 1 772 88 88 GLY N N 106.098 0.3 1 773 89 89 LEU H H 8.067 0.02 1 774 89 89 LEU HA H 4.648 0.02 1 775 89 89 LEU HB2 H 1.444 0.02 2 776 89 89 LEU HB3 H 1.540 0.02 2 777 89 89 LEU HG H 1.420 0.02 1 778 89 89 LEU HD1 H 0.719 0.02 1 779 89 89 LEU HD2 H 0.795 0.02 1 780 89 89 LEU C C 177.248 0.3 1 781 89 89 LEU CA C 53.482 0.3 1 782 89 89 LEU CB C 42.303 0.3 1 783 89 89 LEU CG C 26.226 0.3 1 784 89 89 LEU CD1 C 25.788 0.3 1 785 89 89 LEU CD2 C 22.944 0.3 1 786 89 89 LEU N N 118.420 0.3 1 787 90 90 ALA H H 8.661 0.02 1 788 90 90 ALA HA H 3.929 0.02 1 789 90 90 ALA HB H 1.553 0.02 1 790 90 90 ALA C C 177.240 0.3 1 791 90 90 ALA CA C 54.636 0.3 1 792 90 90 ALA CB C 19.698 0.3 1 793 90 90 ALA N N 121.860 0.3 1 794 91 91 HIS H H 8.079 0.02 1 795 91 91 HIS HA H 4.474 0.02 1 796 91 91 HIS HB2 H 3.094 0.02 2 797 91 91 HIS HB3 H 3.221 0.02 2 798 91 91 HIS HD2 H 7.045 0.02 1 799 91 91 HIS C C 176.315 0.3 1 800 91 91 HIS CA C 57.685 0.3 1 801 91 91 HIS CB C 29.567 0.3 1 802 91 91 HIS CD2 C 118.527 0.3 1 803 91 91 HIS N N 119.525 0.3 1 804 92 92 GLU H H 7.665 0.02 1 805 92 92 GLU HA H 4.580 0.02 1 806 92 92 GLU HB2 H 1.620 0.02 2 807 92 92 GLU HB3 H 2.208 0.02 2 808 92 92 GLU HG2 H 1.656 0.02 2 809 92 92 GLU HG3 H 2.090 0.02 2 810 92 92 GLU C C 176.811 0.3 1 811 92 92 GLU CA C 55.281 0.3 1 812 92 92 GLU CB C 29.346 0.3 1 813 92 92 GLU CG C 34.382 0.3 1 814 92 92 GLU N N 118.253 0.3 1 815 93 93 LEU H H 7.340 0.02 1 816 93 93 LEU HA H 4.297 0.02 1 817 93 93 LEU HB2 H 1.903 0.02 1 818 93 93 LEU HB3 H 1.571 0.02 1 819 93 93 LEU HG H 1.803 0.02 1 820 93 93 LEU HD1 H 0.946 0.02 1 821 93 93 LEU HD2 H 0.877 0.02 1 822 93 93 LEU C C 177.431 0.3 1 823 93 93 LEU CA C 54.600 0.3 1 824 93 93 LEU CB C 41.952 0.3 1 825 93 93 LEU CG C 26.433 0.3 1 826 93 93 LEU CD1 C 25.787 0.3 1 827 93 93 LEU CD2 C 24.185 0.3 1 828 93 93 LEU N N 117.737 0.3 1 829 94 94 ARG H H 8.012 0.02 1 830 94 94 ARG HA H 4.388 0.02 1 831 94 94 ARG HB2 H 1.716 0.02 2 832 94 94 ARG HB3 H 1.832 0.02 2 833 94 94 ARG HG2 H 1.630 0.02 1 834 94 94 ARG HG3 H 1.630 0.02 1 835 94 94 ARG HD2 H 3.123 0.02 2 836 94 94 ARG HD3 H 3.237 0.02 2 837 94 94 ARG C C 176.499 0.3 1 838 94 94 ARG CA C 55.521 0.3 1 839 94 94 ARG CB C 30.652 0.3 1 840 94 94 ARG CG C 26.901 0.3 1 841 94 94 ARG CD C 43.145 0.3 1 842 94 94 ARG N N 121.604 0.3 1 843 95 95 SER H H 8.672 0.02 1 844 95 95 SER HA H 4.563 0.02 1 845 95 95 SER HB2 H 3.901 0.02 1 846 95 95 SER HB3 H 3.901 0.02 1 847 95 95 SER C C 174.079 0.3 1 848 95 95 SER CA C 57.715 0.3 1 849 95 95 SER CB C 63.533 0.3 1 850 95 95 SER N N 120.060 0.3 1 851 96 96 ASP H H 8.490 0.02 1 852 96 96 ASP HA H 4.698 0.02 1 853 96 96 ASP HB2 H 2.569 0.02 2 854 96 96 ASP HB3 H 2.770 0.02 2 855 96 96 ASP C C 175.106 0.3 1 856 96 96 ASP CA C 54.154 0.3 1 857 96 96 ASP CB C 41.412 0.3 1 858 96 96 ASP N N 123.147 0.3 1 859 97 97 ASP H H 7.989 0.02 1 860 97 97 ASP HA H 4.386 0.02 1 861 97 97 ASP HB2 H 2.570 0.02 2 862 97 97 ASP HB3 H 2.677 0.02 2 863 97 97 ASP CA C 55.623 0.3 1 864 97 97 ASP CB C 42.306 0.3 1 865 97 97 ASP N N 125.715 0.3 1 stop_ save_ save_15N _Saveframe_category spectral_peak_list _Experiment_label $3D_15N-,_13Cali-,_13Caro-resolved_NOESY _Number_of_spectral_dimensions ? _Sample_label $NC _Sample_conditions_label $conditions_1 _Text_data ; # Number of dimensions 3 #INAME 1 H #INAME 2 N #INAME 3 H 3 8.202 120.361 1.575 4 U -7.135e+02 0.00e+00 - 0 0 0 0 0 # 14 ARG H 4 8.202 120.361 1.778 3 U -1.129e+03 0.00e+00 - 0 93 94 1390 0 # 14 ARG H 5 8.202 120.361 4.067 4 U -7.667e+02 0.00e+00 - 0 0 0 0 0 # 14 ARG H 6 8.202 120.361 4.313 3 U -6.854e+02 0.00e+00 - 0 93 94 1312 0 # 14 ARG H 7 8.629 120.846 1.611 3 U -7.386e+02 0.00e+00 - 0 85 86 1655 0 # 15 GLU H 8 8.629 120.846 1.995 3 U -1.817e+03 0.00e+00 - 0 85 86 1391 0 # 15 GLU H 9 8.629 120.846 2.294 3 U -1.333e+03 0.00e+00 - 0 85 86 1659 0 # 15 GLU H 10 8.629 120.846 4.311 3 U -2.312e+03 0.00e+00 - 0 85 86 1312 0 # 15 GLU H 11 8.383 118.986 2.813 3 U -1.083e+03 0.00e+00 - 0 115 116 1428 0 # 16 ASN H 12 8.383 118.986 4.208 4 U -8.550e+02 0.00e+00 - 0 0 0 0 0 # 16 ASN H 13 6.929 112.842 2.815 4 U -9.838e+02 0.00e+00 - 0 0 0 0 0 # 16 ASN HD21 14 6.929 112.842 7.611 3 U -1.938e+04 0.00e+00 - 0 1759 1760 1761 0 # 16 ASN HD21 15 7.609 112.842 2.802 3 U -2.141e+03 0.00e+00 - 0 1761 1760 1428 0 # 16 ASN HD22 16 7.609 112.842 6.927 3 U -1.959e+04 0.00e+00 - 0 1761 1760 1759 0 # 16 ASN HD22 17 7.609 112.842 0.763 4 U -5.399e+02 0.00e+00 - 0 0 0 0 0 # 16 ASN HD22 18 7.609 112.842 1.436 4 U -5.193e+02 0.00e+00 - 0 0 0 0 0 # 16 ASN HD22 19 8.114 121.511 4.667 3 U -2.819e+03 0.00e+00 - 0 59 60 1378 0 # 17 LEU H 20 8.114 121.511 4.227 3 U -1.837e+03 0.00e+00 - 0 49 50 1338 0 # 17 LEU H 21 8.114 121.511 1.601 3 U -4.073e+03 0.00e+00 - 0 59 60 1482 0 # 17 LEU H 22 8.114 121.511 1.419 4 U -1.218e+03 0.00e+00 - 0 0 0 0 0 # 17 LEU H 23 8.061 120.226 1.617 3 U -8.450e+02 0.00e+00 - 0 0 0 0 0 # 18 TYR H 24 8.061 120.226 2.891 4 U -2.181e+03 0.00e+00 - 0 0 0 0 0 # 18 TYR H 25 8.061 120.226 4.176 3 U -2.755e+03 0.00e+00 - 0 97 98 1379 0 # 18 TYR H 26 8.061 120.226 6.898 4 U -8.480e+02 0.00e+00 - 0 0 0 0 0 # 18 TYR H 27 7.464 111.826 2.431 3 U -2.127e+03 0.00e+00 - 0 191 192 1766 0 # 20 GLN HE21 28 7.464 111.826 6.875 3 U -3.068e+04 0.00e+00 - 0 191 192 1765 0 # 20 GLN HE21 29 6.881 111.826 0.818 4 U -7.497e+02 0.00e+00 - 0 0 0 0 0 # 20 GLN HE22 30 6.881 111.826 2.414 3 U -1.035e+03 0.00e+00 - 0 1765 192 1766 0 # 20 GLN HE22 31 6.881 111.826 7.472 3 U -3.431e+04 0.00e+00 - 0 1765 192 191 0 # 20 GLN HE22 32 7.446 118.501 0.579 3 U -7.266e+02 0.00e+00 - 0 127 128 1668 0 # 23 LEU H 33 7.446 118.501 0.739 3 U -6.674e+02 0.00e+00 - 0 127 128 1763 0 # 23 LEU H 34 7.446 118.501 1.152 3 U -6.694e+02 0.00e+00 - 0 127 128 1447 0 # 23 LEU H 35 7.446 118.501 1.579 3 U -2.371e+03 0.00e+00 - 0 127 128 1484 0 # 23 LEU H 36 7.446 118.501 1.749 3 U -2.224e+03 0.00e+00 - 0 127 128 1474 0 # 23 LEU H 37 7.446 118.501 4.433 4 U -7.145e+02 0.00e+00 - 0 0 0 0 0 # 23 LEU H 38 7.446 118.501 4.611 3 U -1.245e+03 0.00e+00 - 0 127 128 1360 0 # 23 LEU H 39 7.446 118.501 8.075 4 U -6.674e+02 0.00e+00 - 0 0 0 0 0 # 23 LEU H 40 9.437 120.307 0.575 3 U -1.387e+03 0.00e+00 - 0 95 96 1668 0 # 24 ARG H 41 9.437 120.307 0.723 3 U -9.866e+02 0.00e+00 - 0 0 0 0 0 # 24 ARG H 42 9.437 120.307 1.147 3 U -1.883e+03 0.00e+00 - 0 95 96 1447 0 # 24 ARG H 43 9.437 120.307 1.491 3 U -2.659e+03 0.00e+00 - 0 0 0 0 0 # 24 ARG H 44 9.437 120.307 1.794 3 U -1.418e+03 0.00e+00 - 0 0 0 0 0 # 24 ARG H 45 9.437 120.307 4.283 3 U -1.158e+03 0.00e+00 - 0 95 96 1374 0 # 24 ARG H 46 9.437 120.307 4.611 3 U -6.684e+03 0.00e+00 - 0 95 96 1360 0 # 24 ARG H 47 9.437 120.307 8.836 3 U -2.150e+03 0.00e+00 - 0 95 96 199 0 # 24 ARG H 48 8.869 122.374 0.645 3 U -1.102e+03 0.00e+00 - 0 51 52 1595 0 # 25 GLU H 49 8.869 122.374 1.179 4 U -5.463e+02 0.00e+00 - 0 51 52 1447 0 # 25 GLU H 50 8.869 122.374 1.504 3 U -1.002e+03 0.00e+00 - 0 51 52 1446 0 # 25 GLU H 51 8.869 122.374 1.941 3 U -6.483e+03 0.00e+00 - 0 51 52 1392 0 # 25 GLU H 52 8.869 122.374 4.339 3 U -1.727e+03 0.00e+00 - 0 51 52 1314 0 # 25 GLU H 53 9.548 129.290 7.554 3 U -3.209e+03 0.00e+00 - 0 3 4 179 0 # 26 LEU H 54 9.548 129.290 4.342 3 U -7.010e+03 0.00e+00 - 0 0 0 0 0 # 26 LEU H 55 9.548 129.290 2.081 3 U -1.146e+03 0.00e+00 - 0 3 4 1670 0 # 26 LEU H 56 9.548 129.290 1.723 3 U -3.394e+03 0.00e+00 - 0 3 4 1456 0 # 26 LEU H 57 9.548 129.290 1.287 3 U -2.161e+03 0.00e+00 - 0 3 4 1429 0 # 26 LEU H 58 7.549 112.605 9.550 3 U -5.174e+03 0.00e+00 - 0 179 180 3 0 # 27 LEU H 59 7.549 112.605 8.782 3 U -2.172e+03 0.00e+00 - 0 0 0 0 0 # 27 LEU H 60 7.549 112.605 8.028 3 U -8.759e+02 0.00e+00 - 0 179 180 57 0 # 27 LEU H 61 7.549 112.605 4.912 4 U -7.838e+02 0.00e+00 - 0 0 0 0 0 # 27 LEU H 62 7.549 112.605 4.692 3 U -2.306e+03 0.00e+00 - 0 179 180 1316 0 # 27 LEU H 63 7.549 112.605 4.345 3 U -2.198e+03 0.00e+00 - 0 0 0 0 0 # 27 LEU H 64 7.549 112.605 1.970 3 U -2.988e+03 0.00e+00 - 0 179 180 1423 0 # 27 LEU H 65 7.549 112.605 1.724 3 U -4.397e+03 0.00e+00 - 0 179 180 1456 0 # 27 LEU H 66 7.549 112.605 1.444 3 U -2.566e+03 0.00e+00 - 0 0 0 0 0 # 27 LEU H 67 7.549 112.605 0.863 3 U -1.470e+03 0.00e+00 - 0 179 180 1588 0 # 27 LEU H 68 7.549 112.605 0.742 4 U -3.229e+03 0.00e+00 - 0 0 0 0 0 # 27 LEU H 69 7.549 112.605 1.300 4 U -1.325e+03 0.00e+00 - 0 179 180 1429 0 # 27 LEU H 70 7.549 112.605 1.830 3 U -3.177e+03 0.00e+00 - 0 0 0 0 0 # 27 LEU H 71 7.549 112.605 2.085 3 U -1.361e+03 0.00e+00 - 0 179 180 1670 0 # 27 LEU H 72 8.811 119.278 0.729 3 U -1.920e+03 0.00e+00 - 0 111 112 1673 0 # 28 ARG H 73 8.811 119.278 1.443 3 U -9.000e+02 0.00e+00 - 0 111 112 1504 0 # 28 ARG H 74 8.811 119.278 1.642 4 U -2.912e+03 0.00e+00 - 0 0 0 0 0 # 28 ARG H 75 8.811 119.278 1.804 3 U -5.583e+03 0.00e+00 - 0 0 0 0 0 # 28 ARG H 76 8.811 119.278 2.009 3 U -1.448e+03 0.00e+00 - 0 111 112 1457 0 # 28 ARG H 77 8.811 119.278 4.693 3 U -8.476e+03 0.00e+00 - 0 111 112 1316 0 # 28 ARG H 78 8.811 119.278 5.552 3 U -1.379e+03 0.00e+00 - 0 111 112 1317 0 # 28 ARG H 79 8.881 116.182 0.731 4 U -1.598e+03 0.00e+00 - 0 0 0 0 0 # 29 THR H 80 8.881 116.182 0.921 3 U -4.061e+03 0.00e+00 - 0 157 158 1678 0 # 29 THR H 81 8.881 116.182 1.556 3 U -1.860e+03 0.00e+00 - 0 157 158 1430 0 # 29 THR H 82 8.881 116.182 1.665 3 U -1.646e+03 0.00e+00 - 0 157 158 1731 0 # 29 THR H 83 8.881 116.182 1.910 3 U -8.540e+02 0.00e+00 - 0 157 158 1756 0 # 29 THR H 84 8.881 116.182 2.025 4 U -1.470e+03 0.00e+00 - 0 0 0 0 0 # 29 THR H 85 8.881 116.182 4.359 3 U -1.257e+03 0.00e+00 - 0 157 158 1677 0 # 29 THR H 86 8.881 116.182 4.940 3 U -1.228e+03 0.00e+00 - 0 157 158 1372 0 # 29 THR H 87 8.881 116.182 5.106 3 U -7.507e+02 0.00e+00 - 0 157 158 1318 0 # 29 THR H 88 8.881 116.182 5.539 3 U -8.998e+03 0.00e+00 - 0 157 158 1317 0 # 29 THR H 89 8.881 116.182 7.962 3 U -1.416e+03 0.00e+00 - 0 157 158 71 0 # 29 THR H 90 8.530 124.415 8.946 3 U -1.224e+03 0.00e+00 - 0 29 30 31 0 # 30 ASN H 92 8.530 124.415 5.124 3 U -6.543e+02 0.00e+00 - 0 29 30 1318 0 # 30 ASN H 93 7.770 113.751 7.128 3 U -6.861e+03 0.00e+00 - 0 1694 1695 1696 0 # 55 ASN HD21 94 7.770 113.751 2.827 3 U -1.560e+03 0.00e+00 - 0 1694 1695 1421 0 # 55 ASN HD21 95 7.126 113.751 7.773 3 U -6.089e+03 0.00e+00 - 0 1696 1695 1694 0 # 55 ASN HD22 96 7.126 113.751 0.907 4 U -6.644e+02 0.00e+00 - 0 0 0 0 0 # 55 ASN HD22 97 8.957 124.163 0.929 3 U -2.775e+03 0.00e+00 - 0 31 32 1678 0 # 31 ASP H 98 8.957 124.163 2.564 3 U -3.474e+03 0.00e+00 - 0 31 32 1432 0 # 31 ASP H 99 8.957 124.163 3.148 3 U -3.908e+03 0.00e+00 - 0 31 32 1459 0 # 31 ASP H 100 8.957 124.163 4.616 3 U -1.604e+03 0.00e+00 - 0 31 32 1319 0 # 31 ASP H 101 8.957 124.163 5.130 3 U -6.573e+02 0.00e+00 - 0 31 32 1318 0 # 31 ASP H 102 8.957 124.163 8.535 3 U -1.928e+03 0.00e+00 - 0 31 32 29 0 # 31 ASP H 103 8.834 129.421 1.533 3 U -6.620e+03 0.00e+00 - 0 1 2 1394 0 # 32 ALA H 104 8.834 129.421 3.167 4 U -6.543e+02 0.00e+00 - 0 1 2 1459 0 # 32 ALA H 105 8.834 129.421 4.010 3 U -1.894e+03 0.00e+00 - 0 1 2 1320 0 # 32 ALA H 106 8.834 129.421 4.636 3 U -6.764e+03 0.00e+00 - 0 1 2 1319 0 # 32 ALA H 107 8.834 129.421 8.142 3 U -2.187e+03 0.00e+00 - 0 1 2 87 0 # 32 ALA H 109 8.141 120.563 0.960 3 U -3.556e+03 0.00e+00 - 0 87 88 1511 0 # 33 VAL H 110 8.141 120.563 1.075 3 U -9.612e+03 0.00e+00 - 0 87 88 1512 0 # 33 VAL H 111 8.141 120.563 1.538 3 U -4.078e+03 0.00e+00 - 0 87 88 1394 0 # 33 VAL H 112 8.141 120.563 2.365 3 U -1.051e+04 0.00e+00 - 0 87 88 1395 0 # 33 VAL H 113 8.141 120.563 3.713 3 U -3.880e+03 0.00e+00 - 0 87 88 1321 0 # 33 VAL H 114 8.141 120.563 4.010 3 U -1.592e+03 0.00e+00 - 0 87 88 1320 0 # 33 VAL H 115 8.141 120.563 4.617 3 U -6.814e+02 0.00e+00 - 0 87 88 1319 0 # 33 VAL H 116 8.141 120.563 7.528 3 U -6.362e+03 0.00e+00 - 0 87 88 33 0 # 33 VAL H 117 8.141 120.563 8.836 3 U -3.370e+03 0.00e+00 - 0 87 88 1 0 # 33 VAL H 118 7.531 123.907 0.959 4 U -3.241e+03 0.00e+00 - 0 0 0 0 0 # 34 LEU H 119 7.531 123.907 1.090 3 U -1.277e+03 0.00e+00 - 0 33 34 1512 0 # 34 LEU H 120 7.531 123.907 1.432 3 U -1.309e+03 0.00e+00 - 0 33 34 1515 0 # 34 LEU H 121 7.531 123.907 1.567 3 U -5.133e+03 0.00e+00 - 0 33 34 1433 0 # 34 LEU H 122 7.531 123.907 1.949 3 U -3.760e+03 0.00e+00 - 0 33 34 1460 0 # 34 LEU H 123 7.531 123.907 2.369 3 U -3.755e+03 0.00e+00 - 0 33 34 1395 0 # 34 LEU H 124 7.531 123.907 3.713 3 U -1.154e+03 0.00e+00 - 0 33 34 1321 0 # 34 LEU H 125 7.531 123.907 4.204 3 U -2.828e+03 0.00e+00 - 0 33 34 1322 0 # 34 LEU H 126 7.531 123.907 8.141 3 U -5.567e+03 0.00e+00 - 0 33 34 87 0 # 34 LEU H 127 7.531 123.907 8.333 3 U -3.390e+03 0.00e+00 - 0 33 34 143 0 # 34 LEU H 128 8.330 117.741 0.743 3 U -2.303e+03 0.00e+00 - 0 143 144 1523 0 # 35 LEU H 129 8.330 117.741 0.940 3 U -2.743e+03 0.00e+00 - 0 0 0 0 0 # 35 LEU H 130 8.330 117.741 1.604 3 U -1.133e+04 0.00e+00 - 0 0 0 0 0 # 35 LEU H 131 8.330 117.741 1.944 3 U -3.221e+03 0.00e+00 - 0 143 144 1460 0 # 35 LEU H 132 8.330 117.741 3.725 3 U -4.005e+03 0.00e+00 - 0 143 144 1323 0 # 35 LEU H 133 8.330 117.741 4.008 3 U -2.243e+03 0.00e+00 - 0 143 144 1320 0 # 35 LEU H 134 8.330 117.741 4.207 3 U -1.349e+03 0.00e+00 - 0 143 144 1322 0 # 35 LEU H 135 8.330 117.741 7.529 3 U -3.971e+03 0.00e+00 - 0 143 144 33 0 # 35 LEU H 136 8.330 117.741 7.938 3 U -2.984e+03 0.00e+00 - 0 143 144 161 0 # 35 LEU H 137 8.330 117.741 8.850 3 U -9.525e+02 0.00e+00 - 0 143 144 1 0 # 35 LEU H 138 7.939 114.924 0.743 3 U -1.025e+03 0.00e+00 - 0 161 162 1523 0 # 36 SER H 139 7.939 114.924 0.952 3 U -9.681e+02 0.00e+00 - 0 161 162 1511 0 # 36 SER H 140 7.939 114.924 1.603 3 U -6.041e+03 0.00e+00 - 0 0 0 0 0 # 36 SER H 141 7.939 114.924 3.714 4 U -3.261e+03 0.00e+00 - 0 0 0 0 0 # 36 SER H 142 7.939 114.924 4.039 3 U -1.298e+04 0.00e+00 - 0 0 0 0 0 # 36 SER H 143 7.939 114.924 4.272 3 U -4.908e+03 0.00e+00 - 0 161 162 1324 0 # 36 SER H 144 7.939 114.924 8.869 3 U -9.085e+02 0.00e+00 - 0 161 162 119 0 # 36 SER H 145 7.939 114.924 8.328 3 U -4.374e+03 0.00e+00 - 0 161 162 143 0 # 36 SER H 146 7.939 114.924 8.123 3 U -7.885e+03 0.00e+00 - 0 161 162 17 0 # 36 SER H 147 8.114 126.104 0.959 3 U -1.518e+03 0.00e+00 - 0 17 18 1511 0 # 37 ALA H 148 8.114 126.104 1.560 3 U -1.268e+04 0.00e+00 - 0 17 18 1398 0 # 37 ALA H 149 8.114 126.104 3.730 3 U -7.597e+02 0.00e+00 - 0 0 0 0 0 # 37 ALA H 150 8.114 126.104 4.039 3 U -4.022e+03 0.00e+00 - 0 17 18 1397 0 # 37 ALA H 151 8.114 126.104 4.207 3 U -5.342e+03 0.00e+00 - 0 0 0 0 0 # 37 ALA H 152 8.114 126.104 2.119 3 U -6.037e+02 0.00e+00 - 0 17 18 1399 0 # 37 ALA H 153 8.114 126.104 8.881 3 U -4.164e+03 0.00e+00 - 0 17 18 119 0 # 37 ALA H 154 8.114 126.104 7.937 3 U -4.732e+03 0.00e+00 - 0 17 18 161 0 # 37 ALA H 155 8.875 118.905 0.742 3 U -3.410e+03 0.00e+00 - 0 119 120 1527 0 # 38 VAL H 156 8.875 118.905 0.966 3 U -6.965e+03 0.00e+00 - 0 119 120 1528 0 # 38 VAL H 157 8.875 118.905 1.421 3 U -7.557e+02 0.00e+00 - 0 119 120 1515 0 # 38 VAL H 158 8.875 118.905 1.560 3 U -4.720e+03 0.00e+00 - 0 119 120 1398 0 # 38 VAL H 159 8.875 118.905 2.103 3 U -6.395e+03 0.00e+00 - 0 119 120 1399 0 # 38 VAL H 160 8.875 118.905 3.408 3 U -3.257e+03 0.00e+00 - 0 119 120 1326 0 # 38 VAL H 161 8.875 118.905 3.740 3 U -1.131e+03 0.00e+00 - 0 119 120 1323 0 # 38 VAL H 162 8.875 118.905 4.202 3 U -1.204e+03 0.00e+00 - 0 119 120 1325 0 # 38 VAL H 163 8.875 118.905 8.293 3 U -3.297e+03 0.00e+00 - 0 119 120 223 0 # 38 VAL H 164 8.875 118.905 8.115 3 U -3.584e+03 0.00e+00 - 0 119 120 17 0 # 38 VAL H 165 8.295 106.943 0.737 3 U -2.607e+03 0.00e+00 - 0 223 224 1527 0 # 39 GLY H 166 8.295 106.943 0.965 3 U -1.630e+03 0.00e+00 - 0 223 224 1528 0 # 39 GLY H 167 8.295 106.943 1.532 3 U -1.576e+03 0.00e+00 - 0 223 224 1400 0 # 39 GLY H 168 8.295 106.943 2.104 3 U -3.382e+03 0.00e+00 - 0 223 224 1399 0 # 39 GLY H 169 8.295 106.943 3.390 3 U -5.302e+03 0.00e+00 - 0 0 0 0 0 # 39 GLY H 170 8.295 106.943 3.910 3 U -7.089e+03 0.00e+00 - 0 223 224 1389 0 # 39 GLY H 171 8.295 106.943 4.282 3 U -1.399e+03 0.00e+00 - 0 223 224 1324 0 # 39 GLY H 172 8.295 106.943 7.739 3 U -3.334e+03 0.00e+00 - 0 223 224 67 0 # 39 GLY H 173 8.295 106.943 8.881 3 U -3.931e+03 0.00e+00 - 0 223 224 119 0 # 39 GLY H 174 7.736 121.373 0.740 3 U -6.724e+02 0.00e+00 - 0 67 68 1527 0 # 40 ALA H 175 7.736 121.373 1.527 3 U -1.468e+04 0.00e+00 - 0 67 68 1400 0 # 40 ALA H 176 7.736 121.373 3.386 3 U -2.056e+03 0.00e+00 - 0 67 68 1384 0 # 40 ALA H 177 7.736 121.373 4.040 3 U -1.096e+03 0.00e+00 - 0 67 68 1397 0 # 40 ALA H 178 7.736 121.373 3.911 3 U -3.277e+03 0.00e+00 - 0 67 68 1389 0 # 40 ALA H 179 7.736 121.373 4.277 3 U -5.254e+03 0.00e+00 - 0 0 0 0 0 # 40 ALA H 180 7.736 121.373 8.295 3 U -4.561e+03 0.00e+00 - 0 67 68 223 0 # 40 ALA H 181 7.736 121.373 8.485 4 U -9.511e+02 0.00e+00 - 0 0 0 0 0 # 40 ALA H 182 7.736 121.373 7.876 3 U -7.817e+03 0.00e+00 - 0 67 68 81 0 # 40 ALA H 183 7.889 121.067 0.749 3 U -2.042e+03 0.00e+00 - 0 81 82 1496 0 # 41 LEU H 184 7.889 121.067 0.852 4 U -1.442e+03 0.00e+00 - 0 81 82 1493 0 # 41 LEU H 185 7.889 121.067 0.963 3 U -6.413e+02 0.00e+00 - 0 0 0 0 0 # 41 LEU H 186 7.889 121.067 1.335 3 U -3.185e+03 0.00e+00 - 0 81 82 1434 0 # 41 LEU H 187 7.889 121.067 1.532 3 U -5.021e+03 0.00e+00 - 0 81 82 1400 0 # 41 LEU H 188 7.889 121.067 1.753 3 U -6.081e+03 0.00e+00 - 0 0 0 0 0 # 41 LEU H 189 7.889 121.067 1.905 3 U -6.820e+03 0.00e+00 - 0 81 82 1461 0 # 41 LEU H 190 7.889 121.067 3.400 4 U -1.747e+03 0.00e+00 - 0 81 82 1326 0 # 41 LEU H 191 7.889 121.067 3.841 3 U -6.573e+02 0.00e+00 - 0 81 82 1329 0 # 41 LEU H 192 7.889 121.067 4.081 3 U -4.192e+03 0.00e+00 - 0 81 82 1328 0 # 41 LEU H 193 7.889 121.067 4.283 3 U -1.454e+03 0.00e+00 - 0 81 82 1327 0 # 41 LEU H 194 7.889 121.067 8.945 3 U -8.957e+02 0.00e+00 - 0 81 82 99 0 # 41 LEU H 195 7.889 121.067 8.332 3 U -4.516e+03 0.00e+00 - 0 0 0 0 0 # 41 LEU H 196 7.889 121.067 8.156 3 U -1.908e+03 0.00e+00 - 0 81 82 221 0 # 41 LEU H 197 7.889 121.067 7.741 3 U -5.085e+03 0.00e+00 - 0 81 82 67 0 # 41 LEU H 198 7.889 121.067 5.264 4 U -5.690e+02 0.00e+00 - 0 0 0 0 0 # 41 LEU H 199 8.325 118.959 0.088 3 U -1.426e+03 0.00e+00 - 0 117 118 1533 0 # 42 LEU H 200 8.325 118.959 0.605 3 U -1.781e+03 0.00e+00 - 0 117 118 1532 0 # 42 LEU H 201 8.325 118.959 0.744 3 U -1.305e+03 0.00e+00 - 0 0 0 0 0 # 42 LEU H 202 8.325 118.959 0.823 3 U -1.359e+03 0.00e+00 - 0 0 0 0 0 # 42 LEU H 203 8.325 118.959 1.370 3 U -4.957e+03 0.00e+00 - 0 0 0 0 0 # 42 LEU H 204 8.325 118.959 1.558 3 U -2.739e+03 0.00e+00 - 0 117 118 1462 0 # 42 LEU H 205 8.325 118.959 1.701 3 U -6.571e+03 0.00e+00 - 0 117 118 1530 0 # 42 LEU H 206 8.325 118.959 1.910 3 U -2.611e+03 0.00e+00 - 0 117 118 1461 0 # 42 LEU H 207 8.325 118.959 3.389 3 U -1.109e+03 0.00e+00 - 0 0 0 0 0 # 42 LEU H 208 8.325 118.959 3.867 3 U -2.659e+03 0.00e+00 - 0 0 0 0 0 # 42 LEU H 209 8.325 118.959 4.089 3 U -1.195e+03 0.00e+00 - 0 117 118 1328 0 # 42 LEU H 210 8.325 118.959 7.884 3 U -3.539e+03 0.00e+00 - 0 117 118 81 0 # 42 LEU H 211 8.325 118.959 8.962 3 U -2.928e+03 0.00e+00 - 0 117 118 99 0 # 42 LEU H 212 8.958 120.051 0.091 3 U -7.286e+02 0.00e+00 - 0 99 100 1533 0 # 43 ASP H 213 8.958 120.051 1.392 3 U -3.149e+03 0.00e+00 - 0 99 100 1435 0 # 43 ASP H 214 8.958 120.051 1.547 3 U -1.974e+03 0.00e+00 - 0 99 100 1462 0 # 43 ASP H 215 8.958 120.051 1.668 3 U -9.724e+02 0.00e+00 - 0 0 0 0 0 # 43 ASP H 216 8.958 120.051 2.718 3 U -3.145e+03 0.00e+00 - 0 99 100 1436 0 # 43 ASP H 217 8.958 120.051 2.901 3 U -6.130e+03 0.00e+00 - 0 99 100 1463 0 # 43 ASP H 218 8.958 120.051 3.876 3 U -1.528e+03 0.00e+00 - 0 0 0 0 0 # 43 ASP H 219 8.958 120.051 4.284 3 U -1.721e+03 0.00e+00 - 0 99 100 1327 0 # 43 ASP H 220 8.958 120.051 4.071 3 U -5.470e+02 0.00e+00 - 0 99 100 1328 0 # 43 ASP H 221 8.958 120.051 4.556 3 U -4.283e+03 0.00e+00 - 0 99 100 1330 0 # 43 ASP H 222 8.958 120.051 8.171 3 U -4.215e+03 0.00e+00 - 0 99 100 221 0 # 43 ASP H 223 8.958 120.051 8.318 3 U -5.109e+03 0.00e+00 - 0 99 100 117 0 # 43 ASP H 224 8.958 120.051 8.475 4 U -9.326e+02 0.00e+00 - 0 0 0 0 0 # 43 ASP H 225 8.958 120.051 9.439 4 U -1.321e+03 0.00e+00 - 0 0 0 0 0 # 43 ASP H 226 8.165 107.711 1.476 4 U -9.767e+02 0.00e+00 - 0 0 0 0 0 # 44 GLY H 227 8.165 107.711 2.717 3 U -1.687e+03 0.00e+00 - 0 221 222 1436 0 # 44 GLY H 228 8.165 107.711 2.901 3 U -2.972e+03 0.00e+00 - 0 221 222 1463 0 # 44 GLY H 229 8.165 107.711 3.953 3 U -1.089e+04 0.00e+00 - 0 221 222 1331 0 # 44 GLY H 230 8.165 107.711 4.273 3 U -8.269e+02 0.00e+00 - 0 221 222 1327 0 # 44 GLY H 231 8.165 107.711 4.558 3 U -1.462e+03 0.00e+00 - 0 221 222 1330 0 # 44 GLY H 232 8.165 107.711 7.311 3 U -4.209e+03 0.00e+00 - 0 221 222 53 0 # 44 GLY H 233 8.165 107.711 8.962 3 U -3.584e+03 0.00e+00 - 0 221 222 99 0 # 44 GLY H 234 7.306 122.006 0.820 3 U -1.008e+03 0.00e+00 - 0 53 54 1624 0 # 45 ALA H 235 7.306 122.006 1.456 3 U -1.077e+04 0.00e+00 - 0 53 54 1401 0 # 45 ALA H 236 7.306 122.006 3.958 3 U -3.374e+03 0.00e+00 - 0 0 0 0 0 # 45 ALA H 237 7.306 122.006 4.331 3 U -1.464e+03 0.00e+00 - 0 53 54 1333 0 # 45 ALA H 238 7.306 122.006 4.568 3 U -4.419e+03 0.00e+00 - 0 53 54 1332 0 # 45 ALA H 239 7.306 122.006 8.042 3 U -8.203e+03 0.00e+00 - 0 53 54 149 0 # 45 ALA H 240 7.306 122.006 8.156 3 U -4.317e+03 0.00e+00 - 0 53 54 221 0 # 45 ALA H 241 8.035 117.502 2.652 3 U -2.090e+03 0.00e+00 - 0 149 150 1437 0 # 46 ASP H 242 8.035 117.502 3.132 3 U -1.546e+03 0.00e+00 - 0 149 150 1464 0 # 46 ASP H 243 8.035 117.502 4.557 3 U -3.942e+03 0.00e+00 - 0 0 0 0 0 # 46 ASP H 244 8.035 117.502 4.339 3 U -1.727e+04 0.00e+00 - 0 149 150 1333 0 # 46 ASP H 245 8.035 117.502 7.310 3 U -7.851e+03 0.00e+00 - 0 149 150 53 0 # 46 ASP H 246 8.035 117.502 8.251 3 U -6.692e+03 0.00e+00 - 0 149 150 125 0 # 46 ASP H 247 8.245 118.501 0.614 3 U -6.009e+02 0.00e+00 - 0 125 126 1532 0 # 47 ILE H 248 8.245 118.501 0.795 3 U -1.815e+03 0.00e+00 - 0 125 126 1541 0 # 47 ILE H 249 8.245 118.501 0.933 4 U -2.506e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE H 250 8.245 118.501 1.452 3 U -2.534e+03 0.00e+00 - 0 125 126 1401 0 # 47 ILE H 251 8.245 118.501 1.663 4 U -1.089e+04 0.00e+00 - 0 0 0 0 0 # 47 ILE H 252 8.245 118.501 2.651 3 U -5.080e+02 0.00e+00 - 0 125 126 1437 0 # 47 ILE H 253 8.245 118.501 3.113 3 U -6.192e+02 0.00e+00 - 0 125 126 1464 0 # 47 ILE H 254 8.245 118.501 3.871 3 U -1.053e+03 0.00e+00 - 0 125 126 1329 0 # 47 ILE H 255 8.245 118.501 4.557 3 U -1.518e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE H 256 8.245 118.501 4.677 4 U -7.758e+02 0.00e+00 - 0 0 0 0 0 # 47 ILE H 257 8.245 118.501 4.231 3 U -3.434e+03 0.00e+00 - 0 125 126 1334 0 # 47 ILE H 258 8.245 118.501 4.339 3 U -5.752e+03 0.00e+00 - 0 125 126 1333 0 # 47 ILE H 259 8.245 118.501 7.310 3 U -1.245e+03 0.00e+00 - 0 125 126 53 0 # 47 ILE H 260 8.245 118.501 7.779 4 U -1.024e+03 0.00e+00 - 0 0 0 0 0 # 47 ILE H 261 8.245 118.501 8.044 3 U -5.607e+03 0.00e+00 - 0 125 126 149 0 # 47 ILE H 262 8.245 118.501 8.722 4 U -9.710e+02 0.00e+00 - 0 0 0 0 0 # 47 ILE H 263 9.265 118.743 0.961 3 U -2.360e+03 0.00e+00 - 0 121 122 1539 0 # 48 GLY H 264 9.265 118.743 1.670 3 U -7.145e+02 0.00e+00 - 0 121 122 1402 0 # 48 GLY H 265 9.265 118.743 3.756 3 U -4.561e+03 0.00e+00 - 0 121 122 1380 0 # 48 GLY H 266 9.265 118.743 4.230 3 U -1.117e+04 0.00e+00 - 0 121 122 1334 0 # 48 GLY H 267 9.265 118.743 4.123 3 U -2.599e+03 0.00e+00 - 0 121 122 1385 0 # 48 GLY H 268 9.265 118.743 4.499 4 U -5.328e+02 0.00e+00 - 0 0 0 0 0 # 48 GLY H 269 8.396 117.750 3.750 3 U -1.809e+03 0.00e+00 - 0 141 142 1380 0 # 49 HIS H 270 8.396 117.750 4.122 3 U -4.107e+03 0.00e+00 - 0 141 142 1385 0 # 49 HIS H 271 8.396 117.750 5.467 3 U -1.363e+03 0.00e+00 - 0 141 142 1335 0 # 49 HIS H 272 8.816 121.062 0.066 4 U -6.002e+02 0.00e+00 - 0 77 78 1533 0 # 50 LEU H 273 8.816 121.062 0.741 4 U -1.877e+03 0.00e+00 - 0 0 0 0 0 # 50 LEU H 274 8.816 121.062 0.960 3 U -1.072e+03 0.00e+00 - 0 77 78 1598 0 # 50 LEU H 275 8.816 121.062 1.484 3 U -2.526e+03 0.00e+00 - 0 77 78 1466 0 # 50 LEU H 276 8.816 121.062 1.633 3 U -1.279e+03 0.00e+00 - 0 77 78 1480 0 # 50 LEU H 277 8.816 121.062 1.387 3 U -2.178e+03 0.00e+00 - 0 0 0 0 0 # 50 LEU H 278 8.816 121.062 2.895 3 U -3.486e+03 0.00e+00 - 0 77 78 1438 0 # 50 LEU H 279 8.816 121.062 3.064 3 U -1.911e+03 0.00e+00 - 0 77 78 1465 0 # 50 LEU H 280 8.816 121.062 4.683 3 U -1.644e+03 0.00e+00 - 0 77 78 1336 0 # 50 LEU H 281 8.816 121.062 4.913 4 U -8.886e+02 0.00e+00 - 0 0 0 0 0 # 50 LEU H 282 8.816 121.062 5.470 3 U -7.214e+03 0.00e+00 - 0 77 78 1335 0 # 50 LEU H 283 8.816 121.062 9.054 4 U -1.363e+03 0.00e+00 - 0 0 0 0 0 # 50 LEU H 284 8.816 121.062 9.547 3 U -2.397e+03 0.00e+00 - 0 77 78 5 0 # 50 LEU H 285 8.630 123.893 0.832 3 U -1.931e+03 0.00e+00 - 0 0 0 0 0 # 51 VAL H 286 8.630 123.893 1.101 3 U -2.579e+03 0.00e+00 - 0 37 38 1549 0 # 51 VAL H 287 8.630 123.893 1.477 4 U -1.182e+03 0.00e+00 - 0 0 0 0 0 # 51 VAL H 288 8.630 123.893 2.075 3 U -3.197e+03 0.00e+00 - 0 37 38 1425 0 # 51 VAL H 289 8.630 123.893 4.687 3 U -7.680e+03 0.00e+00 - 0 37 38 1336 0 # 51 VAL H 290 8.630 123.893 5.033 3 U -1.021e+03 0.00e+00 - 0 37 38 1373 0 # 51 VAL H 291 8.630 123.893 9.109 3 U -9.880e+02 0.00e+00 - 0 37 38 7 0 # 51 VAL H 292 9.121 128.180 0.873 3 U -2.454e+03 0.00e+00 - 0 0 0 0 0 # 52 LEU H 293 9.121 128.180 0.771 3 U -8.179e+02 0.00e+00 - 0 0 0 0 0 # 52 LEU H 294 9.121 128.180 1.098 3 U -7.677e+02 0.00e+00 - 0 7 8 1549 0 # 52 LEU H 295 9.121 128.180 1.514 3 U -2.815e+03 0.00e+00 - 0 0 0 0 0 # 52 LEU H 296 9.121 128.180 1.653 4 U -1.327e+03 0.00e+00 - 0 0 0 0 0 # 52 LEU H 297 9.121 128.180 5.034 3 U -5.977e+03 0.00e+00 - 0 7 8 1373 0 # 52 LEU H 298 8.673 122.869 0.862 4 U -6.864e+02 0.00e+00 - 0 45 46 1558 0 # 53 ASP H 299 8.673 122.869 1.669 3 U -6.158e+02 0.00e+00 - 0 45 46 1422 0 # 53 ASP H 300 8.673 122.869 2.649 3 U -1.052e+03 0.00e+00 - 0 45 46 1448 0 # 53 ASP H 301 8.673 122.869 2.780 3 U -5.562e+02 0.00e+00 - 0 45 46 1475 0 # 53 ASP H 302 8.691 121.062 1.941 3 U -1.962e+03 0.00e+00 - 0 79 80 1559 0 # 54 GLN H 303 8.691 121.062 2.077 3 U -1.532e+03 0.00e+00 - 0 79 80 1418 0 # 54 GLN H 304 8.691 121.062 2.314 3 U -1.343e+03 0.00e+00 - 0 79 80 1560 0 # 54 GLN H 305 8.691 121.062 2.622 3 U -8.380e+02 0.00e+00 - 0 79 80 1448 0 # 54 GLN H 306 8.691 121.062 4.294 3 U -1.319e+03 0.00e+00 - 0 79 80 1358 0 # 54 GLN H 307 7.495 111.373 2.313 3 U -2.888e+03 0.00e+00 - 0 1689 1690 1560 0 # 54 GLN HE21 308 7.495 111.373 6.846 3 U -2.872e+04 0.00e+00 - 0 1689 1690 1691 0 # 54 GLN HE21 309 7.495 111.373 7.749 4 U -1.321e+03 0.00e+00 - 0 0 0 0 0 # 54 GLN HE21 310 7.495 111.373 8.069 4 U -9.298e+02 0.00e+00 - 0 0 0 0 0 # 54 GLN HE21 311 7.495 111.373 8.727 4 U -9.014e+02 0.00e+00 - 0 0 0 0 0 # 54 GLN HE21 312 6.847 111.373 0.858 4 U -5.080e+02 0.00e+00 - 0 0 0 0 0 # 54 GLN HE22 313 6.847 111.373 2.317 3 U -1.375e+03 0.00e+00 - 0 1691 1690 1560 0 # 54 GLN HE22 314 6.847 111.373 7.500 3 U -2.780e+04 0.00e+00 - 0 1691 1690 1689 0 # 54 GLN HE22 315 6.847 111.373 8.087 4 U -5.612e+02 0.00e+00 - 0 0 0 0 0 # 54 GLN HE22 316 6.847 111.373 8.322 4 U -5.832e+02 0.00e+00 - 0 0 0 0 0 # 54 GLN HE22 317 6.847 111.373 8.546 4 U -5.328e+02 0.00e+00 - 0 0 0 0 0 # 54 GLN HE22 318 8.569 119.799 2.050 4 U -7.095e+02 0.00e+00 - 0 103 104 1418 0 # 55 ASN H 319 8.569 119.799 4.292 3 U -1.542e+03 0.00e+00 - 0 103 104 1358 0 # 55 ASN H 320 8.569 119.799 2.832 3 U -1.506e+03 0.00e+00 - 0 103 104 1421 0 # 55 ASN H 321 7.584 111.055 0.951 4 U -5.016e+02 0.00e+00 - 0 1682 1683 1678 0 # 30 ASN HD21 322 7.584 111.055 2.052 4 U -5.505e+02 0.00e+00 - 0 1682 1683 1730 0 # 30 ASN HD21 323 7.584 111.055 2.668 4 U -6.734e+02 0.00e+00 - 0 1682 1683 1458 0 # 30 ASN HD21 324 7.584 111.055 2.836 3 U -1.482e+03 0.00e+00 - 0 1682 1683 1431 0 # 30 ASN HD21 325 7.584 111.055 6.813 3 U -1.786e+04 0.00e+00 - 0 1682 1683 1684 0 # 30 ASN HD21 326 6.807 111.055 0.907 4 U -5.945e+02 0.00e+00 - 0 1684 1683 1678 0 # 30 ASN HD22 327 6.807 111.055 2.677 4 U -5.839e+02 0.00e+00 - 0 1684 1683 1458 0 # 30 ASN HD22 328 6.807 111.055 2.838 3 U -1.072e+03 0.00e+00 - 0 1684 1683 1431 0 # 30 ASN HD22 329 6.807 111.055 7.586 3 U -1.963e+04 0.00e+00 - 0 1684 1683 1682 0 # 30 ASN HD22 330 8.368 120.302 2.059 3 U -7.888e+02 0.00e+00 - 0 65 66 1420 0 # 56 MET H 331 8.368 120.302 2.588 4 U -6.814e+02 0.00e+00 - 0 65 66 1701 0 # 56 MET H 332 8.368 120.302 4.571 3 U -5.335e+02 0.00e+00 - 0 65 66 1363 0 # 56 MET H 333 8.407 116.532 4.574 3 U -7.316e+02 0.00e+00 - 0 0 0 0 0 # 57 SER H 334 8.120 121.573 0.879 4 U -1.363e+03 0.00e+00 - 0 0 0 0 0 # 58 ILE H 335 8.120 121.573 1.186 3 U -1.289e+03 0.00e+00 - 0 49 50 1565 0 # 58 ILE H 336 8.120 121.573 1.460 3 U -1.116e+03 0.00e+00 - 0 49 50 1564 0 # 58 ILE H 337 8.120 121.573 1.928 3 U -2.249e+03 0.00e+00 - 0 49 50 1404 0 # 58 ILE H 338 8.120 121.573 3.903 3 U -1.094e+03 0.00e+00 - 0 0 0 0 0 # 58 ILE H 339 8.120 121.573 4.530 3 U -3.755e+03 0.00e+00 - 0 49 50 1337 0 # 58 ILE H 340 8.209 124.837 0.906 3 U -2.218e+03 0.00e+00 - 0 0 0 0 0 # 59 LEU H 341 8.209 124.837 1.641 3 U -5.953e+03 0.00e+00 - 0 0 0 0 0 # 59 LEU H 342 8.209 124.837 1.927 3 U -1.144e+03 0.00e+00 - 0 27 28 1404 0 # 59 LEU H 343 8.209 124.837 4.393 3 U -2.558e+03 0.00e+00 - 0 27 28 1339 0 # 59 LEU H 344 8.209 124.837 4.245 3 U -6.162e+03 0.00e+00 - 0 27 28 1338 0 # 59 LEU H 345 8.209 124.837 8.701 4 U -7.447e+02 0.00e+00 - 0 0 0 0 0 # 59 LEU H 346 8.351 121.494 0.894 3 U -6.955e+02 0.00e+00 - 0 0 0 0 0 # 60 GLU H 347 8.351 121.494 1.619 4 U -1.066e+03 0.00e+00 - 0 0 0 0 0 # 60 GLU H 348 8.351 121.494 2.024 4 U -2.215e+03 0.00e+00 - 0 61 62 1406 0 # 60 GLU H 349 8.351 121.494 2.104 4 U -1.301e+03 0.00e+00 - 0 61 62 1576 0 # 60 GLU H 350 8.351 121.494 2.279 3 U -1.375e+03 0.00e+00 - 0 61 62 1577 0 # 60 GLU H 351 8.351 121.494 4.258 3 U -2.599e+03 0.00e+00 - 0 61 62 1340 0 # 60 GLU H 352 8.351 121.494 4.384 3 U -3.800e+03 0.00e+00 - 0 61 62 1339 0 # 60 GLU H 353 8.438 109.778 3.931 3 U -1.510e+03 0.00e+00 - 0 213 214 1381 0 # 61 GLY H 354 8.438 109.778 4.116 3 U -1.387e+03 0.00e+00 - 0 213 214 1386 0 # 61 GLY H 355 8.438 109.778 4.242 3 U -1.752e+03 0.00e+00 - 0 213 214 1340 0 # 61 GLY H 356 8.149 115.445 3.918 4 U -8.009e+02 0.00e+00 - 0 0 0 0 0 # 62 SER H 357 8.319 123.516 1.696 4 U -2.916e+03 0.00e+00 - 0 0 0 0 0 # 63 LEU H 358 8.319 123.516 3.922 3 U -8.621e+02 0.00e+00 - 0 39 40 1407 0 # 63 LEU H 359 8.319 123.516 4.513 3 U -2.956e+03 0.00e+00 - 0 39 40 1341 0 # 63 LEU H 360 8.351 109.416 1.675 3 U -7.246e+02 0.00e+00 - 0 0 0 0 0 # 64 GLY H 361 8.351 109.416 3.996 3 U -3.016e+03 0.00e+00 - 0 215 216 1361 0 # 64 GLY H 362 8.351 109.416 4.429 3 U -2.659e+03 0.00e+00 - 0 215 216 1342 0 # 64 GLY H 363 7.984 119.283 0.951 4 U -6.756e+03 0.00e+00 - 0 0 0 0 0 # 65 VAL H 364 7.984 119.283 2.077 3 U -5.109e+03 0.00e+00 - 0 113 114 1419 0 # 65 VAL H 365 7.984 119.283 3.988 3 U -7.737e+03 0.00e+00 - 0 113 114 1361 0 # 65 VAL H 366 7.984 119.283 4.203 3 U -3.036e+03 0.00e+00 - 0 113 114 1362 0 # 65 VAL H 367 7.984 119.283 8.482 3 U -2.317e+03 0.00e+00 - 0 0 0 0 0 # 65 VAL H 368 8.477 127.247 0.952 4 U -1.769e+03 0.00e+00 - 0 0 0 0 0 # 66 ILE H 369 8.477 127.247 1.195 3 U -1.137e+03 0.00e+00 - 0 9 10 1712 0 # 66 ILE H 370 8.477 127.247 1.586 3 U -1.255e+03 0.00e+00 - 0 9 10 1711 0 # 66 ILE H 371 8.477 127.247 1.847 3 U -2.042e+03 0.00e+00 - 0 9 10 1708 0 # 66 ILE H 372 8.477 127.247 2.078 3 U -6.744e+02 0.00e+00 - 0 9 10 1419 0 # 66 ILE H 373 8.477 127.247 4.212 3 U -5.599e+03 0.00e+00 - 0 9 10 1362 0 # 66 ILE H 374 8.477 127.247 4.482 3 U -1.012e+03 0.00e+00 - 0 9 10 1707 0 # 66 ILE H 375 7.957 121.130 1.697 3 U -1.253e+03 0.00e+00 - 0 0 0 0 0 # 68 ARG H 376 7.957 121.130 1.901 3 U -2.591e+03 0.00e+00 - 0 71 72 1756 0 # 68 ARG H 377 7.957 121.130 4.313 3 U -3.919e+03 0.00e+00 - 0 71 72 1733 0 # 68 ARG H 378 8.428 118.247 1.648 4 U -1.045e+03 0.00e+00 - 0 0 0 0 0 # 69 ARG H 379 8.428 118.247 1.726 4 U -8.029e+02 0.00e+00 - 0 0 0 0 0 # 69 ARG H 380 8.428 118.247 4.645 3 U -1.640e+03 0.00e+00 - 0 133 134 1736 0 # 69 ARG H 381 8.770 120.981 0.742 3 U -2.546e+03 0.00e+00 - 0 0 0 0 0 # 70 VAL H 382 8.770 120.981 0.851 3 U -4.215e+03 0.00e+00 - 0 0 0 0 0 # 70 VAL H 383 8.770 120.981 1.450 3 U -7.015e+02 0.00e+00 - 0 83 84 1504 0 # 70 VAL H 384 8.770 120.981 1.636 3 U -1.957e+03 0.00e+00 - 0 0 0 0 0 # 70 VAL H 385 8.770 120.981 1.981 3 U -3.783e+03 0.00e+00 - 0 83 84 1423 0 # 70 VAL H 386 8.770 120.981 4.939 3 U -6.282e+03 0.00e+00 - 0 83 84 1372 0 # 70 VAL H 387 8.770 120.981 5.539 3 U -1.046e+03 0.00e+00 - 0 83 84 1317 0 # 70 VAL H 388 8.770 120.981 7.549 3 U -1.474e+03 0.00e+00 - 0 83 84 179 0 # 70 VAL H 389 9.547 129.030 0.656 3 U -1.522e+03 0.00e+00 - 0 0 0 0 0 # 71 LEU H 390 9.547 129.030 0.765 4 U -5.198e+03 0.00e+00 - 0 0 0 0 0 # 71 LEU H 391 9.547 129.030 1.116 3 U -9.511e+02 0.00e+00 - 0 5 6 1549 0 # 71 LEU H 392 9.547 129.030 1.477 4 U -2.815e+03 0.00e+00 - 0 0 0 0 0 # 71 LEU H 393 9.547 129.030 1.641 3 U -3.101e+03 0.00e+00 - 0 0 0 0 0 # 71 LEU H 394 9.547 129.030 1.969 3 U -1.311e+03 0.00e+00 - 0 5 6 1423 0 # 71 LEU H 395 9.547 129.030 4.852 3 U -9.578e+03 0.00e+00 - 0 5 6 1371 0 # 71 LEU H 396 9.547 129.030 5.403 3 U -2.258e+03 0.00e+00 - 0 5 6 1376 0 # 71 LEU H 397 9.547 129.030 8.809 3 U -2.099e+03 0.00e+00 - 0 0 0 0 0 # 71 LEU H 398 9.547 129.030 9.816 4 U -1.458e+03 0.00e+00 - 0 0 0 0 0 # 71 LEU H 399 9.547 129.030 5.021 3 U -1.089e+03 0.00e+00 - 0 5 6 1373 0 # 71 LEU H 400 8.840 111.059 0.702 3 U -5.495e+03 0.00e+00 - 0 0 0 0 0 # 72 VAL H 401 8.840 111.059 0.967 3 U -1.319e+03 0.00e+00 - 0 199 200 1598 0 # 72 VAL H 402 8.840 111.059 1.443 3 U -2.093e+03 0.00e+00 - 0 199 200 1453 0 # 72 VAL H 403 8.840 111.059 1.640 3 U -9.000e+02 0.00e+00 - 0 199 200 1480 0 # 72 VAL H 404 8.840 111.059 1.794 3 U -5.647e+02 0.00e+00 - 0 0 0 0 0 # 72 VAL H 405 8.840 111.059 2.419 3 U -4.232e+02 0.00e+00 - 0 199 200 1427 0 # 72 VAL H 406 8.840 111.059 4.322 3 U -5.392e+02 0.00e+00 - 0 0 0 0 0 # 72 VAL H 407 8.840 111.059 4.820 3 U -1.846e+03 0.00e+00 - 0 199 200 1375 0 # 72 VAL H 408 8.840 111.059 5.409 3 U -9.044e+03 0.00e+00 - 0 199 200 1376 0 # 72 VAL H 409 8.840 111.059 10.062 4 U -5.746e+02 0.00e+00 - 0 199 200 35 0 # 72 VAL H 410 8.840 111.059 9.572 4 U -1.072e+03 0.00e+00 - 0 199 200 5 0 # 72 VAL H 411 8.840 111.059 9.440 3 U -2.303e+03 0.00e+00 - 0 199 200 95 0 # 72 VAL H 412 8.840 111.059 9.085 4 U -1.297e+03 0.00e+00 - 0 0 0 0 0 # 72 VAL H 413 10.034 123.885 0.559 4 U -6.383e+02 0.00e+00 - 0 35 36 1668 0 # 73 HIS H 414 10.034 123.885 0.715 3 U -8.872e+02 0.00e+00 - 0 35 36 1600 0 # 73 HIS H 415 10.034 123.885 0.961 3 U -1.151e+03 0.00e+00 - 0 35 36 1598 0 # 73 HIS H 416 10.034 123.885 2.405 3 U -3.044e+03 0.00e+00 - 0 35 36 1427 0 # 73 HIS H 417 10.034 123.885 2.949 3 U -1.906e+03 0.00e+00 - 0 35 36 1601 0 # 73 HIS H 418 10.034 123.885 3.084 3 U -2.133e+03 0.00e+00 - 0 35 36 1426 0 # 73 HIS H 419 10.034 123.885 4.281 3 U -7.988e+02 0.00e+00 - 0 35 36 1374 0 # 73 HIS H 421 8.461 126.492 0.579 3 U -9.028e+02 0.00e+00 - 0 13 14 1668 0 # 74 GLU H 422 8.461 126.492 0.720 3 U -5.548e+02 0.00e+00 - 0 13 14 1763 0 # 74 GLU H 423 8.461 126.492 1.478 4 U -6.503e+02 0.00e+00 - 0 13 14 1487 0 # 74 GLU H 424 8.461 126.492 1.867 3 U -2.562e+03 0.00e+00 - 0 13 14 1454 0 # 74 GLU H 425 8.461 126.492 2.023 3 U -2.474e+03 0.00e+00 - 0 13 14 1481 0 # 74 GLU H 426 8.461 126.492 2.154 4 U -2.968e+03 0.00e+00 - 0 13 14 1603 0 # 74 GLU H 427 8.461 126.492 3.108 3 U -5.101e+02 0.00e+00 - 0 13 14 1426 0 # 74 GLU H 428 8.461 126.492 3.828 3 U -2.371e+03 0.00e+00 - 0 13 14 1377 0 # 74 GLU H 429 8.461 126.492 4.279 3 U -6.547e+03 0.00e+00 - 0 13 14 1374 0 # 74 GLU H 430 8.461 126.492 4.609 3 U -1.578e+03 0.00e+00 - 0 13 14 1360 0 # 74 GLU H 431 8.461 126.492 11.147 3 U -9.312e+02 0.00e+00 - 0 13 14 313 0 # 74 GLU H 432 8.461 126.492 9.435 3 U -5.023e+02 0.00e+00 - 0 13 14 95 0 # 74 GLU H 433 7.391 123.133 0.713 3 U -1.363e+03 0.00e+00 - 0 43 44 1600 0 # 77 LEU H 434 7.391 123.133 0.844 4 U -2.067e+03 0.00e+00 - 0 0 0 0 0 # 77 LEU H 435 7.391 123.133 1.324 3 U -5.728e+03 0.00e+00 - 0 43 44 1441 0 # 77 LEU H 436 7.391 123.133 1.177 4 U -6.654e+02 0.00e+00 - 0 0 0 0 0 # 77 LEU H 437 7.391 123.133 1.478 4 U -2.212e+03 0.00e+00 - 0 0 0 0 0 # 77 LEU H 438 7.391 123.133 1.954 3 U -5.342e+03 0.00e+00 - 0 43 44 1468 0 # 77 LEU H 439 7.391 123.133 2.800 3 U -8.500e+02 0.00e+00 - 0 43 44 1440 0 # 77 LEU H 440 7.391 123.133 2.977 3 U -6.473e+02 0.00e+00 - 0 43 44 1467 0 # 77 LEU H 441 7.391 123.133 3.853 3 U -4.578e+03 0.00e+00 - 0 0 0 0 0 # 77 LEU H 442 7.391 123.133 4.577 3 U -6.373e+02 0.00e+00 - 0 43 44 1343 0 # 77 LEU H 444 7.391 123.133 5.095 3 U -1.140e+03 0.00e+00 - 0 43 44 1344 0 # 77 LEU H 445 7.391 123.133 8.325 3 U -8.385e+03 0.00e+00 - 0 43 44 153 0 # 77 LEU H 446 7.391 123.133 8.565 4 U -6.044e+02 0.00e+00 - 0 0 0 0 0 # 77 LEU H 447 7.391 123.133 8.833 3 U -8.787e+02 0.00e+00 - 0 43 44 217 0 # 77 LEU H 448 7.391 123.133 9.055 3 U -2.394e+03 0.00e+00 - 0 43 44 73 0 # 77 LEU H 449 11.133 123.403 2.187 3 U -5.001e+02 0.00e+00 - 0 313 314 1603 0 # 75 ASP H 450 11.133 123.403 2.817 3 U -1.576e+03 0.00e+00 - 0 313 314 1409 0 # 75 ASP H 451 11.133 123.403 4.584 3 U -6.744e+02 0.00e+00 - 0 313 314 1343 0 # 75 ASP H 452 11.133 123.403 7.774 4 U -7.226e+02 0.00e+00 - 0 0 0 0 0 # 75 ASP H 453 11.133 123.403 8.323 3 U -9.170e+02 0.00e+00 - 0 313 314 153 0 # 75 ASP H 454 11.133 123.403 8.449 3 U -5.555e+02 0.00e+00 - 0 313 314 13 0 # 75 ASP H 455 8.326 117.206 0.821 3 U -6.995e+02 0.00e+00 - 0 0 0 0 0 # 76 ASP H 456 8.326 117.206 0.709 3 U -6.137e+02 0.00e+00 - 0 153 154 1600 0 # 76 ASP H 457 8.326 117.206 2.796 3 U -4.720e+03 0.00e+00 - 0 0 0 0 0 # 76 ASP H 458 8.326 117.206 2.976 3 U -2.490e+03 0.00e+00 - 0 153 154 1467 0 # 76 ASP H 459 8.326 117.206 3.107 4 U -8.430e+02 0.00e+00 - 0 153 154 1426 0 # 76 ASP H 460 8.326 117.206 4.584 3 U -1.055e+03 0.00e+00 - 0 153 154 1343 0 # 76 ASP H 461 8.326 117.206 5.090 3 U -2.323e+03 0.00e+00 - 0 153 154 1344 0 # 76 ASP H 462 8.326 117.206 7.392 3 U -8.771e+03 0.00e+00 - 0 153 154 43 0 # 76 ASP H 463 8.326 117.206 11.131 3 U -2.130e+03 0.00e+00 - 0 153 154 313 0 # 76 ASP H 464 8.326 117.206 9.053 3 U -5.278e+02 0.00e+00 - 0 153 154 73 0 # 76 ASP H 465 8.326 117.206 8.809 4 U -6.644e+02 0.00e+00 - 0 153 154 217 0 # 76 ASP H 466 9.051 121.062 0.840 4 U -1.204e+03 0.00e+00 - 0 0 0 0 0 # 78 ALA H 467 9.051 121.062 1.316 3 U -2.334e+03 0.00e+00 - 0 73 74 1441 0 # 78 ALA H 468 9.051 121.062 1.478 3 U -1.672e+04 0.00e+00 - 0 73 74 1410 0 # 78 ALA H 469 9.051 121.062 1.958 3 U -4.300e+03 0.00e+00 - 0 73 74 1468 0 # 78 ALA H 470 9.051 121.062 3.863 3 U -1.412e+03 0.00e+00 - 0 73 74 1345 0 # 78 ALA H 471 9.051 121.062 3.957 3 U -8.520e+02 0.00e+00 - 0 0 0 0 0 # 78 ALA H 472 9.051 121.062 4.103 3 U -4.800e+03 0.00e+00 - 0 73 74 1346 0 # 78 ALA H 473 9.051 121.062 7.390 3 U -2.235e+03 0.00e+00 - 0 73 74 43 0 # 78 ALA H 474 9.051 121.062 8.317 3 U -5.541e+02 0.00e+00 - 0 73 74 153 0 # 78 ALA H 475 9.051 121.062 8.837 3 U -4.874e+03 0.00e+00 - 0 0 0 0 0 # 78 ALA H 476 9.051 121.062 9.527 4 U -9.752e+02 0.00e+00 - 0 0 0 0 0 # 78 ALA H 477 9.051 121.062 9.811 4 U -5.456e+02 0.00e+00 - 0 0 0 0 0 # 78 ALA H 478 8.834 108.243 1.478 3 U -7.362e+03 0.00e+00 - 0 217 218 1410 0 # 79 GLY H 479 8.834 108.243 4.080 4 U -1.761e+03 0.00e+00 - 0 217 218 1346 0 # 79 GLY H 480 8.834 108.243 3.829 3 U -6.025e+03 0.00e+00 - 0 217 218 1382 0 # 79 GLY H 481 8.834 108.243 3.941 3 U -8.771e+03 0.00e+00 - 0 217 218 1387 0 # 79 GLY H 483 8.834 108.243 5.102 3 U -9.014e+02 0.00e+00 - 0 217 218 1344 0 # 79 GLY H 484 8.834 108.243 9.054 3 U -4.794e+03 0.00e+00 - 0 217 218 73 0 # 79 GLY H 485 8.834 108.243 9.348 4 U -5.683e+02 0.00e+00 - 0 0 0 0 0 # 79 GLY H 486 8.843 125.343 0.783 3 U -1.977e+03 0.00e+00 - 0 25 26 1541 0 # 80 ALA H 487 8.843 125.343 0.929 4 U -9.667e+02 0.00e+00 - 0 0 0 0 0 # 80 ALA H 488 8.843 125.343 1.505 3 U -1.110e+04 0.00e+00 - 0 25 26 1411 0 # 80 ALA H 489 8.843 125.343 1.942 3 U -6.774e+02 0.00e+00 - 0 25 26 1412 0 # 80 ALA H 490 8.843 125.343 3.850 4 U -2.408e+03 0.00e+00 - 0 0 0 0 0 # 80 ALA H 491 8.843 125.343 3.966 4 U -5.326e+03 0.00e+00 - 0 0 0 0 0 # 80 ALA H 492 8.843 125.343 5.457 4 U -6.945e+02 0.00e+00 - 0 0 0 0 0 # 80 ALA H 493 8.843 125.343 8.334 4 U -6.614e+02 0.00e+00 - 0 0 0 0 0 # 80 ALA H 494 8.740 117.235 0.886 3 U -2.526e+03 0.00e+00 - 0 0 0 0 0 # 81 ARG H 495 8.740 117.235 1.510 3 U -6.330e+03 0.00e+00 - 0 0 0 0 0 # 81 ARG H 496 8.740 117.235 1.932 4 U -1.025e+04 0.00e+00 - 0 0 0 0 0 # 81 ARG H 497 8.740 117.235 3.251 3 U -6.834e+02 0.00e+00 - 0 151 152 1614 0 # 81 ARG H 498 8.740 117.235 3.849 3 U -4.374e+03 0.00e+00 - 0 151 152 1348 0 # 81 ARG H 499 8.740 117.235 3.985 3 U -1.482e+03 0.00e+00 - 0 151 152 1347 0 # 81 ARG H 500 8.740 117.235 4.105 3 U -1.281e+03 0.00e+00 - 0 151 152 1346 0 # 81 ARG H 501 8.740 117.235 6.629 4 U -7.677e+02 0.00e+00 - 0 0 0 0 0 # 81 ARG H 502 8.740 117.235 8.081 3 U -4.027e+03 0.00e+00 - 0 151 152 47 0 # 81 ARG H 503 8.740 117.235 7.959 3 U -7.667e+02 0.00e+00 - 0 151 152 91 0 # 81 ARG H 504 8.081 122.552 1.502 3 U -9.582e+02 0.00e+00 - 0 47 48 1411 0 # 82 ARG H 505 8.081 122.552 1.748 3 U -2.486e+03 0.00e+00 - 0 0 0 0 0 # 82 ARG H 506 8.081 122.552 2.002 3 U -1.178e+04 0.00e+00 - 0 0 0 0 0 # 82 ARG H 507 8.081 122.552 3.264 3 U -5.626e+02 0.00e+00 - 0 47 48 1619 0 # 82 ARG H 508 8.081 122.552 3.842 4 U -1.982e+03 0.00e+00 - 0 0 0 0 0 # 82 ARG H 509 8.081 122.552 4.039 3 U -3.516e+03 0.00e+00 - 0 0 0 0 0 # 82 ARG H 510 8.081 122.552 8.744 3 U -3.715e+03 0.00e+00 - 0 47 48 151 0 # 82 ARG H 511 8.081 122.552 8.863 3 U -9.270e+02 0.00e+00 - 0 0 0 0 0 # 82 ARG H 512 8.081 122.552 8.481 4 U -7.627e+02 0.00e+00 - 0 0 0 0 0 # 82 ARG H 513 8.081 122.552 7.830 4 U -1.979e+03 0.00e+00 - 0 0 0 0 0 # 82 ARG H 514 7.971 120.310 0.862 3 U -1.900e+03 0.00e+00 - 0 0 0 0 0 # 83 LEU H 515 7.971 120.310 1.547 3 U -2.462e+03 0.00e+00 - 0 0 0 0 0 # 83 LEU H 516 7.971 120.310 1.758 3 U -1.472e+04 0.00e+00 - 0 91 92 1414 0 # 83 LEU H 517 7.971 120.310 2.016 3 U -5.495e+03 0.00e+00 - 0 91 92 1413 0 # 83 LEU H 518 7.971 120.310 3.832 4 U -1.253e+03 0.00e+00 - 0 91 92 1348 0 # 83 LEU H 519 7.971 120.310 4.007 3 U -2.840e+03 0.00e+00 - 0 0 0 0 0 # 83 LEU H 520 7.971 120.310 4.152 3 U -4.997e+03 0.00e+00 - 0 91 92 1350 0 # 83 LEU H 521 7.971 120.310 5.293 4 U -5.143e+02 0.00e+00 - 0 0 0 0 0 # 83 LEU H 522 7.971 120.310 8.453 4 U -1.130e+03 0.00e+00 - 0 0 0 0 0 # 83 LEU H 523 7.971 120.310 8.755 3 U -8.915e+02 0.00e+00 - 0 0 0 0 0 # 83 LEU H 524 7.971 120.310 9.340 4 U -7.898e+02 0.00e+00 - 0 0 0 0 0 # 83 LEU H 525 8.026 117.742 0.851 3 U -5.069e+03 0.00e+00 - 0 0 0 0 0 # 84 LEU H 526 8.026 117.742 0.756 3 U -1.642e+03 0.00e+00 - 0 0 0 0 0 # 84 LEU H 527 8.026 117.742 1.449 3 U -4.482e+03 0.00e+00 - 0 0 0 0 0 # 84 LEU H 528 8.026 117.742 1.774 4 U -1.450e+04 0.00e+00 - 0 0 0 0 0 # 84 LEU H 529 8.026 117.742 3.877 3 U -4.817e+03 0.00e+00 - 0 0 0 0 0 # 84 LEU H 530 8.026 117.742 4.144 3 U -1.478e+03 0.00e+00 - 0 145 146 1350 0 # 84 LEU H 531 8.026 117.742 4.004 3 U -1.062e+03 0.00e+00 - 0 145 146 1347 0 # 84 LEU H 532 8.026 117.742 6.650 4 U -6.108e+02 0.00e+00 - 0 0 0 0 0 # 84 LEU H 533 8.026 117.742 8.305 3 U -4.590e+03 0.00e+00 - 0 145 146 123 0 # 84 LEU H 534 8.026 117.742 8.509 4 U -1.161e+03 0.00e+00 - 0 0 0 0 0 # 84 LEU H 535 8.026 117.742 8.767 3 U -1.205e+03 0.00e+00 - 0 145 146 23 0 # 84 LEU H 536 8.026 117.742 9.422 4 U -6.483e+02 0.00e+00 - 0 0 0 0 0 # 84 LEU H 537 8.307 118.501 0.867 3 U -1.090e+03 0.00e+00 - 0 123 124 1629 0 # 85 THR H 538 8.307 118.501 1.307 3 U -2.198e+03 0.00e+00 - 0 123 124 1632 0 # 85 THR H 539 8.307 118.501 1.428 3 U -1.426e+03 0.00e+00 - 0 123 124 1442 0 # 85 THR H 540 8.307 118.501 1.777 3 U -2.779e+03 0.00e+00 - 0 0 0 0 0 # 85 THR H 541 8.307 118.501 2.875 4 U -4.739e+02 0.00e+00 - 0 123 124 1470 0 # 85 THR H 542 8.307 118.501 3.904 3 U -4.158e+03 0.00e+00 - 0 0 0 0 0 # 85 THR H 543 8.307 118.501 4.055 3 U -1.177e+03 0.00e+00 - 0 123 124 1349 0 # 85 THR H 544 8.307 118.501 4.174 4 U -7.266e+02 0.00e+00 - 0 123 124 1350 0 # 85 THR H 545 8.307 118.501 4.441 3 U -5.487e+03 0.00e+00 - 0 123 124 1415 0 # 85 THR H 546 8.307 118.501 8.037 3 U -5.125e+03 0.00e+00 - 0 0 0 0 0 # 85 THR H 547 8.307 118.501 8.769 3 U -4.362e+03 0.00e+00 - 0 123 124 23 0 # 85 THR H 548 8.307 118.501 9.031 4 U -7.738e+02 0.00e+00 - 0 0 0 0 0 # 85 THR H 549 8.762 125.488 1.309 3 U -1.800e+03 0.00e+00 - 0 23 24 1632 0 # 86 ASP H 550 8.762 125.488 1.518 3 U -1.014e+03 0.00e+00 - 0 23 24 1416 0 # 86 ASP H 551 8.762 125.488 1.749 3 U -7.336e+02 0.00e+00 - 0 0 0 0 0 # 86 ASP H 552 8.762 125.488 2.731 3 U -3.601e+03 0.00e+00 - 0 23 24 1443 0 # 86 ASP H 553 8.762 125.488 2.858 3 U -5.945e+03 0.00e+00 - 0 23 24 1470 0 # 86 ASP H 554 8.762 125.488 3.907 3 U -1.448e+03 0.00e+00 - 0 23 24 1352 0 # 86 ASP H 555 8.762 125.488 4.038 3 U -1.181e+03 0.00e+00 - 0 23 24 1349 0 # 86 ASP H 556 8.762 125.488 4.149 3 U -8.986e+02 0.00e+00 - 0 23 24 1350 0 # 86 ASP H 557 8.762 125.488 4.455 4 U -7.510e+03 0.00e+00 - 0 0 0 0 0 # 86 ASP H 558 8.762 125.488 7.418 3 U -3.834e+03 0.00e+00 - 0 23 24 109 0 # 86 ASP H 559 8.762 125.488 7.747 4 U -4.774e+02 0.00e+00 - 0 0 0 0 0 # 86 ASP H 560 8.762 125.488 7.990 3 U -4.257e+02 0.00e+00 - 0 0 0 0 0 # 86 ASP H 561 8.762 125.488 8.307 3 U -3.305e+03 0.00e+00 - 0 23 24 123 0 # 86 ASP H 562 8.762 125.488 9.248 4 U -7.898e+02 0.00e+00 - 0 0 0 0 0 # 86 ASP H 563 7.426 119.431 0.768 3 U -8.591e+02 0.00e+00 - 0 109 110 1496 0 # 87 ALA H 564 7.426 119.431 0.881 4 U -5.179e+02 0.00e+00 - 0 109 110 1493 0 # 87 ALA H 565 7.426 119.431 1.511 3 U -1.142e+04 0.00e+00 - 0 109 110 1416 0 # 87 ALA H 566 7.426 119.431 1.989 4 U -5.236e+02 0.00e+00 - 0 0 0 0 0 # 87 ALA H 567 7.426 119.431 2.728 3 U -1.309e+03 0.00e+00 - 0 109 110 1443 0 # 87 ALA H 568 7.426 119.431 2.862 3 U -2.067e+03 0.00e+00 - 0 109 110 1470 0 # 87 ALA H 569 7.426 119.431 3.894 3 U -2.474e+03 0.00e+00 - 0 109 110 1351 0 # 87 ALA H 570 7.426 119.431 4.034 4 U -4.767e+02 0.00e+00 - 0 0 0 0 0 # 87 ALA H 571 7.426 119.431 4.134 3 U -8.430e+02 0.00e+00 - 0 109 110 1350 0 # 87 ALA H 572 7.426 119.431 4.465 3 U -5.278e+03 0.00e+00 - 0 0 0 0 0 # 87 ALA H 573 7.426 119.431 7.820 3 U -4.828e+03 0.00e+00 - 0 109 110 225 0 # 87 ALA H 574 7.426 119.431 7.936 4 U -1.211e+03 0.00e+00 - 0 0 0 0 0 # 87 ALA H 575 7.426 119.431 8.075 3 U -9.227e+02 0.00e+00 - 0 109 110 129 0 # 87 ALA H 576 7.426 119.431 8.182 4 U -8.550e+02 0.00e+00 - 0 0 0 0 0 # 87 ALA H 577 7.426 119.431 8.309 3 U -6.925e+02 0.00e+00 - 0 109 110 123 0 # 87 ALA H 578 7.426 119.431 8.771 3 U -3.687e+03 0.00e+00 - 0 109 110 23 0 # 87 ALA H 579 7.426 119.431 8.916 4 U -6.403e+02 0.00e+00 - 0 0 0 0 0 # 87 ALA H 580 7.809 106.098 1.507 3 U -2.260e+03 0.00e+00 - 0 225 226 1416 0 # 88 GLY H 581 7.809 106.098 1.407 3 U -8.731e+02 0.00e+00 - 0 225 226 1635 0 # 88 GLY H 582 7.809 106.098 3.927 3 U -1.026e+03 0.00e+00 - 0 225 226 1352 0 # 88 GLY H 583 7.809 106.098 4.109 3 U -5.350e+03 0.00e+00 - 0 225 226 1383 0 # 88 GLY H 584 7.809 106.098 4.299 3 U -3.374e+03 0.00e+00 - 0 225 226 1388 0 # 88 GLY H 585 7.809 106.098 4.459 3 U -2.184e+03 0.00e+00 - 0 225 226 1354 0 # 88 GLY H 586 7.809 106.098 7.430 3 U -3.133e+03 0.00e+00 - 0 225 226 109 0 # 88 GLY H 587 7.809 106.098 7.559 4 U -8.571e+02 0.00e+00 - 0 0 0 0 0 # 88 GLY H 588 7.809 106.098 8.071 3 U -5.656e+03 0.00e+00 - 0 225 226 129 0 # 88 GLY H 589 7.809 106.098 8.659 3 U -5.902e+02 0.00e+00 - 0 225 226 55 0 # 88 GLY H 590 7.809 106.098 8.783 4 U -5.952e+02 0.00e+00 - 0 225 226 23 0 # 88 GLY H 591 8.067 118.420 0.746 4 U -1.355e+03 0.00e+00 - 0 0 0 0 0 # 89 LEU H 592 8.067 118.420 1.440 3 U -7.305e+03 0.00e+00 - 0 0 0 0 0 # 89 LEU H 593 8.067 118.420 1.542 3 U -5.254e+03 0.00e+00 - 0 0 0 0 0 # 89 LEU H 594 8.067 118.420 3.926 3 U -2.082e+03 0.00e+00 - 0 0 0 0 0 # 89 LEU H 595 8.067 118.420 4.113 3 U -1.528e+03 0.00e+00 - 0 129 130 1383 0 # 89 LEU H 596 8.067 118.420 4.285 3 U -9.454e+02 0.00e+00 - 0 129 130 1388 0 # 89 LEU H 597 8.067 118.420 4.478 4 U -5.839e+02 0.00e+00 - 0 129 130 1354 0 # 89 LEU H 598 8.067 118.420 4.645 3 U -1.971e+03 0.00e+00 - 0 129 130 1355 0 # 89 LEU H 599 8.067 118.420 7.800 3 U -3.326e+03 0.00e+00 - 0 129 130 225 0 # 89 LEU H 600 8.067 118.420 7.426 3 U -7.878e+02 0.00e+00 - 0 129 130 109 0 # 89 LEU H 601 8.067 118.420 8.665 3 U -2.996e+03 0.00e+00 - 0 129 130 55 0 # 89 LEU H 602 8.067 118.420 8.800 4 U -9.256e+02 0.00e+00 - 0 0 0 0 0 # 89 LEU H 603 8.661 121.860 0.774 4 U -6.754e+02 0.00e+00 - 0 55 56 1638 0 # 90 ALA H 604 8.661 121.860 0.922 4 U -5.250e+02 0.00e+00 - 0 55 56 1645 0 # 90 ALA H 605 8.661 121.860 1.069 4 U -4.512e+02 0.00e+00 - 0 0 0 0 0 # 90 ALA H 606 8.661 121.860 1.330 4 U -6.764e+02 0.00e+00 - 0 55 56 1632 0 # 90 ALA H 607 8.661 121.860 1.558 4 U -9.816e+03 0.00e+00 - 0 0 0 0 0 # 90 ALA H 608 8.661 121.860 3.930 4 U -6.218e+03 0.00e+00 - 0 0 0 0 0 # 90 ALA H 609 8.661 121.860 4.639 3 U -2.323e+03 0.00e+00 - 0 55 56 1355 0 # 90 ALA H 610 8.661 121.860 8.069 4 U -3.338e+03 0.00e+00 - 0 55 56 129 0 # 90 ALA H 611 8.079 119.525 2.896 4 U -6.664e+02 0.00e+00 - 0 0 0 0 0 # 91 HIS H 612 8.079 119.525 3.059 4 U -1.448e+03 0.00e+00 - 0 105 106 1452 0 # 91 HIS H 613 8.079 119.525 3.194 4 U -7.878e+02 0.00e+00 - 0 105 106 1479 0 # 91 HIS H 614 8.079 119.525 4.411 4 U -1.945e+03 0.00e+00 - 0 0 0 0 0 # 91 HIS H 615 7.665 118.253 1.641 3 U -4.896e+03 0.00e+00 - 0 0 0 0 0 # 92 GLU H 616 7.665 118.253 2.075 3 U -1.085e+03 0.00e+00 - 0 139 140 1646 0 # 92 GLU H 617 7.665 118.253 2.212 3 U -1.715e+03 0.00e+00 - 0 139 140 1478 0 # 92 GLU H 618 7.665 118.253 3.917 3 U -4.973e+02 0.00e+00 - 0 139 140 1742 0 # 92 GLU H 619 7.665 118.253 4.465 3 U -7.577e+02 0.00e+00 - 0 139 140 1369 0 # 92 GLU H 620 7.665 118.253 4.585 3 U -2.118e+03 0.00e+00 - 0 139 140 1368 0 # 92 GLU H 621 7.665 118.253 7.341 3 U -3.709e+03 0.00e+00 - 0 139 140 147 0 # 92 GLU H 622 7.665 118.253 7.480 4 U -1.195e+03 0.00e+00 - 0 0 0 0 0 # 92 GLU H 623 7.340 117.737 0.711 3 U -4.774e+02 0.00e+00 - 0 0 0 0 0 # 93 LEU H 624 7.340 117.737 0.905 4 U -1.293e+03 0.00e+00 - 0 0 0 0 0 # 93 LEU H 625 7.340 117.737 1.567 3 U -2.747e+03 0.00e+00 - 0 0 0 0 0 # 93 LEU H 626 7.340 117.737 1.805 3 U -5.061e+03 0.00e+00 - 0 147 148 1641 0 # 93 LEU H 627 7.340 117.737 1.897 3 U -4.862e+03 0.00e+00 - 0 147 148 1477 0 # 93 LEU H 628 7.340 117.737 3.930 3 U -7.186e+02 0.00e+00 - 0 147 148 1742 0 # 93 LEU H 629 7.340 117.737 4.300 3 U -2.002e+03 0.00e+00 - 0 147 148 1367 0 # 93 LEU H 630 7.340 117.737 4.586 3 U -1.920e+03 0.00e+00 - 0 147 148 1368 0 # 93 LEU H 631 7.340 117.737 7.665 3 U -3.550e+03 0.00e+00 - 0 147 148 139 0 # 93 LEU H 632 7.340 117.737 7.817 4 U -6.814e+02 0.00e+00 - 0 0 0 0 0 # 93 LEU H 633 8.012 121.604 0.716 3 U -6.915e+02 0.00e+00 - 0 0 0 0 0 # 94 ARG H 634 8.012 121.604 0.878 3 U -2.133e+03 0.00e+00 - 0 57 58 1643 0 # 94 ARG H 635 8.012 121.604 1.568 3 U -2.486e+03 0.00e+00 - 0 57 58 1450 0 # 94 ARG H 636 8.012 121.604 1.702 3 U -5.455e+03 0.00e+00 - 0 57 58 1449 0 # 94 ARG H 637 8.012 121.604 1.831 3 U -5.816e+03 0.00e+00 - 0 0 0 0 0 # 94 ARG H 638 8.012 121.604 3.112 3 U -4.526e+02 0.00e+00 - 0 57 58 1746 0 # 94 ARG H 639 8.012 121.604 4.301 3 U -1.081e+04 0.00e+00 - 0 57 58 1367 0 # 94 ARG H 640 8.012 121.604 4.407 3 U -3.755e+03 0.00e+00 - 0 57 58 1366 0 # 94 ARG H 641 8.012 121.604 4.645 4 U -1.786e+03 0.00e+00 - 0 57 58 1316 0 # 94 ARG H 642 8.012 121.604 6.657 4 U -5.158e+02 0.00e+00 - 0 0 0 0 0 # 94 ARG H 643 8.012 121.604 7.337 3 U -7.396e+02 0.00e+00 - 0 57 58 147 0 # 94 ARG H 644 8.012 121.604 8.809 3 U -7.196e+02 0.00e+00 - 0 57 58 111 0 # 94 ARG H 645 8.672 120.060 1.669 4 U -6.333e+02 0.00e+00 - 0 0 0 0 0 # 95 SER H 646 8.672 120.060 3.904 3 U -6.165e+02 0.00e+00 - 0 101 102 1417 0 # 95 SER H 647 8.672 120.060 4.393 3 U -1.897e+03 0.00e+00 - 0 101 102 1366 0 # 95 SER H 648 8.672 120.060 4.539 4 U -4.682e+02 0.00e+00 - 0 101 102 1356 0 # 95 SER H 649 8.490 123.147 2.575 3 U -1.803e+03 0.00e+00 - 0 41 42 1445 0 # 96 ASP H 650 8.490 123.147 2.777 3 U -5.675e+02 0.00e+00 - 0 41 42 1472 0 # 96 ASP H 651 8.490 123.147 3.907 3 U -1.184e+03 0.00e+00 - 0 41 42 1417 0 # 96 ASP H 652 8.490 123.147 4.571 3 U -3.618e+03 0.00e+00 - 0 41 42 1356 0 # 96 ASP H 653 8.490 123.147 8.700 4 U -6.945e+02 0.00e+00 - 0 41 42 101 0 # 96 ASP H 654 8.490 123.147 9.946 4 U -5.016e+02 0.00e+00 - 0 0 0 0 0 # 96 ASP H 655 7.989 125.715 2.568 3 U -3.129e+03 0.00e+00 - 0 0 0 0 0 # 97 ASP H 656 7.989 125.715 2.783 3 U -1.480e+03 0.00e+00 - 0 19 20 1472 0 # 97 ASP H 657 7.989 125.715 3.903 3 U -1.006e+03 0.00e+00 - 0 19 20 1417 0 # 97 ASP H 658 7.989 125.715 4.714 3 U -5.415e+03 0.00e+00 - 0 19 20 1357 0 # 97 ASP H 659 7.989 125.715 5.354 4 U -1.448e+03 0.00e+00 - 0 0 0 0 0 # 97 ASP H 660 9.437 120.307 7.439 3 U -4.966e+02 0.00e+00 - 0 95 96 127 0 # 24 ARG H 661 9.437 120.307 5.401 3 U -4.604e+02 0.00e+00 - 0 95 96 1376 0 # 24 ARG H 662 9.437 120.307 3.332 4 U -5.711e+02 0.00e+00 - 0 0 0 0 0 # 24 ARG H 663 9.437 120.307 1.610 3 U -1.102e+03 0.00e+00 - 0 0 0 0 0 # 24 ARG H 664 7.446 118.501 7.855 4 U -6.644e+02 0.00e+00 - 0 0 0 0 0 # 23 LEU H 665 8.869 122.374 1.640 4 U -4.540e+02 0.00e+00 - 0 0 0 0 0 # 25 GLU H 666 8.869 122.374 3.301 3 U -4.647e+02 0.00e+00 - 0 51 52 1489 0 # 25 GLU H 667 8.869 122.374 6.874 4 U -5.874e+02 0.00e+00 - 0 0 0 0 0 # 25 GLU H 668 8.869 122.374 9.543 3 U -5.548e+02 0.00e+00 - 0 51 52 3 0 # 25 GLU H 669 9.548 129.290 0.876 3 U -1.468e+03 0.00e+00 - 0 0 0 0 0 # 26 LEU H 670 9.548 129.290 1.838 3 U -1.163e+03 0.00e+00 - 0 0 0 0 0 # 26 LEU H 671 7.549 112.605 8.321 4 U -4.370e+02 0.00e+00 - 0 0 0 0 0 # 27 LEU H 672 7.549 112.605 7.741 4 U -1.566e+03 0.00e+00 - 0 0 0 0 0 # 27 LEU H 673 7.549 112.605 5.550 3 U -4.257e+02 0.00e+00 - 0 179 180 1317 0 # 27 LEU H 674 8.811 119.278 1.541 3 U -1.574e+03 0.00e+00 - 0 0 0 0 0 # 28 ARG H 675 8.811 119.278 7.533 3 U -5.988e+02 0.00e+00 - 0 111 112 179 0 # 28 ARG H 676 8.811 119.278 9.300 4 U -8.943e+02 0.00e+00 - 0 0 0 0 0 # 28 ARG H 677 8.811 119.278 9.549 4 U -5.995e+02 0.00e+00 - 0 0 0 0 0 # 28 ARG H 678 8.881 116.182 8.643 4 U -5.753e+02 0.00e+00 - 0 0 0 0 0 # 29 THR H 679 8.530 124.415 4.972 4 U -4.654e+02 0.00e+00 - 0 0 0 0 0 # 30 ASN H 680 7.126 113.751 2.838 3 U -4.789e+02 0.00e+00 - 0 1696 1695 1421 0 # 55 ASN HD22 681 8.957 124.163 4.364 3 U -4.307e+02 0.00e+00 - 0 31 32 1677 0 # 31 ASP H 682 8.957 124.163 6.812 4 U -4.047e+02 0.00e+00 - 0 0 0 0 0 # 31 ASP H 683 8.834 129.421 7.538 3 U -4.384e+02 0.00e+00 - 0 1 2 33 0 # 32 ALA H 684 8.141 120.563 1.179 4 U -1.253e+03 0.00e+00 - 0 0 0 0 0 # 33 VAL H 685 8.141 120.563 7.392 4 U -1.041e+03 0.00e+00 - 0 0 0 0 0 # 33 VAL H 686 8.141 120.563 7.663 4 U -8.651e+02 0.00e+00 - 0 0 0 0 0 # 33 VAL H 687 8.141 120.563 9.629 4 U -5.448e+02 0.00e+00 - 0 0 0 0 0 # 33 VAL H 688 8.141 120.563 9.512 4 U -4.519e+02 0.00e+00 - 0 0 0 0 0 # 33 VAL H 689 8.141 120.563 8.621 4 U -6.563e+02 0.00e+00 - 0 0 0 0 0 # 33 VAL H 690 7.531 123.907 2.519 4 U -5.966e+02 0.00e+00 - 0 0 0 0 0 # 34 LEU H 691 7.531 123.907 3.984 3 U -5.952e+02 0.00e+00 - 0 33 34 1320 0 # 34 LEU H 692 7.531 123.907 3.166 4 U -4.512e+02 0.00e+00 - 0 0 0 0 0 # 34 LEU H 693 7.531 123.907 7.993 4 U -8.019e+02 0.00e+00 - 0 0 0 0 0 # 34 LEU H 694 8.330 117.741 1.426 3 U -1.202e+03 0.00e+00 - 0 143 144 1515 0 # 35 LEU H 695 8.330 117.741 9.072 4 U -6.066e+02 0.00e+00 - 0 0 0 0 0 # 35 LEU H 696 8.330 117.741 9.733 4 U -5.101e+02 0.00e+00 - 0 0 0 0 0 # 35 LEU H 697 7.939 114.924 0.602 4 U -4.252e+02 0.00e+00 - 0 0 0 0 0 # 36 SER H 698 7.939 114.924 4.148 4 U -1.508e+03 0.00e+00 - 0 0 0 0 0 # 36 SER H 699 7.939 114.924 5.428 4 U -5.264e+02 0.00e+00 - 0 0 0 0 0 # 36 SER H 700 7.939 114.924 6.568 4 U -5.888e+02 0.00e+00 - 0 0 0 0 0 # 36 SER H 701 7.939 114.924 6.763 4 U -4.987e+02 0.00e+00 - 0 0 0 0 0 # 36 SER H 702 8.114 126.104 9.355 4 U -5.853e+02 0.00e+00 - 0 0 0 0 0 # 37 ALA H 703 8.114 126.104 8.633 4 U -4.860e+02 0.00e+00 - 0 0 0 0 0 # 37 ALA H 704 8.114 126.104 9.011 4 U -6.995e+02 0.00e+00 - 0 0 0 0 0 # 37 ALA H 705 8.875 118.905 1.069 4 U -1.147e+03 0.00e+00 - 0 0 0 0 0 # 38 VAL H 706 8.875 118.905 0.864 3 U -8.773e+02 0.00e+00 - 0 0 0 0 0 # 38 VAL H 707 8.875 118.905 6.213 4 U -5.307e+02 0.00e+00 - 0 0 0 0 0 # 38 VAL H 708 8.295 106.943 0.854 4 U -6.363e+02 0.00e+00 - 0 223 224 1493 0 # 39 GLY H 709 8.295 106.943 3.743 4 U -7.517e+02 0.00e+00 - 0 223 224 1323 0 # 39 GLY H 710 8.295 106.943 4.044 3 U -9.483e+02 0.00e+00 - 0 223 224 1397 0 # 39 GLY H 711 8.295 106.943 4.177 4 U -4.994e+02 0.00e+00 - 0 223 224 1325 0 # 39 GLY H 712 8.295 106.943 7.883 3 U -6.443e+02 0.00e+00 - 0 223 224 81 0 # 39 GLY H 713 7.736 121.373 1.302 4 U -4.604e+02 0.00e+00 - 0 0 0 0 0 # 40 ALA H 714 7.736 121.373 4.156 4 U -8.199e+02 0.00e+00 - 0 67 68 1325 0 # 40 ALA H 715 7.889 121.067 1.666 4 U -1.795e+03 0.00e+00 - 0 0 0 0 0 # 41 LEU H 716 7.889 121.067 9.271 4 U -4.739e+02 0.00e+00 - 0 0 0 0 0 # 41 LEU H 717 8.325 118.959 4.223 4 U -4.237e+02 0.00e+00 - 0 0 0 0 0 # 42 LEU H 718 8.325 118.959 5.863 4 U -5.150e+02 0.00e+00 - 0 0 0 0 0 # 42 LEU H 719 8.325 118.959 9.085 4 U -8.259e+02 0.00e+00 - 0 0 0 0 0 # 42 LEU H 720 8.958 120.051 0.824 3 U -4.959e+02 0.00e+00 - 0 0 0 0 0 # 43 ASP H 721 8.958 120.051 7.882 3 U -5.945e+02 0.00e+00 - 0 99 100 81 0 # 43 ASP H 722 8.165 107.711 4.090 3 U -1.979e+03 0.00e+00 - 0 221 222 1328 0 # 44 GLY H 723 8.165 107.711 8.808 4 U -7.577e+02 0.00e+00 - 0 0 0 0 0 # 44 GLY H 724 7.306 122.006 0.906 3 U -7.095e+02 0.00e+00 - 0 53 54 1622 0 # 45 ALA H 725 7.306 122.006 1.942 4 U -5.910e+02 0.00e+00 - 0 0 0 0 0 # 45 ALA H 726 7.306 122.006 4.091 3 U -7.166e+02 0.00e+00 - 0 53 54 1328 0 # 45 ALA H 727 8.245 118.501 4.089 4 U -5.342e+02 0.00e+00 - 0 0 0 0 0 # 47 ILE H 728 8.245 118.501 8.965 3 U