data_design.cif # _entry.id design.cif _entry.author unknown_user _entry.date 2026-10-20 _entry.time 10:25:28 # loop_ _chem_comp.id _chem_comp.name _chem_comp.type _chem_comp.formula _chem_comp.mon_nstd_parent_comp_id _chem_comp.pdbx_synonyms _chem_comp.formula_weight ALA ALA 'PEPTIDE LINKING' ? ? ? ? ARG ARG 'L-PEPTIDE LINKING' ? ? ? ? ASN ASN 'L-PEPTIDE LINKING' ? ? ? ? ASP ASP 'L-PEPTIDE LINKING' ? ? ? ? GLN GLN 'L-PEPTIDE LINKING' ? ? ? ? GLU GLU 'L-PEPTIDE LINKING' ? ? ? ? GLY GLY 'PEPTIDE LINKING' ? ? ? ? HIS HIS 'L-PEPTIDE LINKING' ? ? ? ? ILE ILE 'L-PEPTIDE LINKING' ? ? ? ? LEU LEU 'L-PEPTIDE LINKING' ? ? ? ? LYS LYS 'L-PEPTIDE LINKING' ? ? ? ? MET MET 'L-PEPTIDE LINKING' ? ? ? ? PHE PHE 'L-PEPTIDE LINKING' ? ? ? ? SER SER 'L-PEPTIDE LINKING' ? ? ? ? THR THR 'L-PEPTIDE LINKING' ? ? ? ? TYR TYR 'L-PEPTIDE LINKING' ? ? ? ? VAL VAL 'L-PEPTIDE LINKING' ? ? ? ? # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag ALA N CA SING N ALA N H SING N ALA N H2 SING N ALA CA C SING N ALA CA CB SING N ALA CA HA SING N ALA C O DOUB N ALA C OXT SING N ALA CB HB1 SING N ALA CB HB2 SING N ALA CB HB3 SING N ALA OXT HXT SING N ARG N CA SING N ARG N H SING N ARG N H2 SING N ARG CA C SING N ARG CA CB SING N ARG CA HA SING N ARG C O DOUB N ARG C OXT SING N ARG CB CG SING N ARG CB HB2 SING N ARG CB HB3 SING N ARG CG CD SING N ARG CG HG2 SING N ARG CG HG3 SING N ARG CD NE SING N ARG CD HD2 SING N ARG CD HD3 SING N ARG NE CZ SING N ARG NE HE SING N ARG CZ NH1 SING N ARG CZ NH2 DOUB N ARG NH1 HH11 SING N ARG NH1 HH12 SING N ARG NH2 HH21 SING N ARG NH2 HH22 SING N ARG OXT HXT SING N ASN N CA SING N ASN N H SING N ASN N H2 SING N ASN CA C SING N ASN CA CB SING N ASN CA HA SING N ASN C O DOUB N ASN C OXT SING N ASN CB CG SING N ASN CB HB2 SING N ASN CB HB3 SING N ASN CG OD1 DOUB N ASN CG ND2 SING N ASN ND2 HD21 SING N ASN ND2 HD22 SING N ASN OXT HXT SING N ASP N CA SING N ASP N H SING N ASP N H2 SING N ASP CA C SING N ASP CA CB SING N ASP CA HA SING N ASP C O DOUB N ASP C OXT SING N ASP CB CG SING N ASP CB HB2 SING N ASP CB HB3 SING N ASP CG OD1 DOUB N ASP CG OD2 SING N ASP OD2 HD2 SING N ASP OXT HXT SING N GLN N CA SING N GLN N H SING N GLN N H2 SING N GLN CA C SING N GLN CA CB SING N GLN CA HA SING N GLN C O DOUB N GLN C OXT SING N GLN CB CG SING N GLN CB HB2 SING N GLN CB HB3 SING N GLN CG CD SING N GLN CG HG2 SING N GLN CG HG3 SING N GLN CD OE1 DOUB N GLN CD NE2 SING N GLN NE2 HE21 SING N GLN NE2 HE22 SING N GLN OXT HXT SING N GLU N CA SING N GLU N H SING N GLU N H2 SING N GLU CA C SING N GLU CA CB SING N GLU CA HA SING N GLU C O DOUB N GLU C OXT SING N GLU CB CG SING N GLU CB HB2 SING N GLU CB HB3 SING N GLU CG CD SING N GLU CG HG2 SING N GLU CG HG3 SING N GLU CD OE1 DOUB N GLU CD OE2 SING N GLU OE2 HE2 SING N GLU OXT HXT SING N GLY N CA SING N GLY N H SING N GLY N H2 SING N GLY CA C SING N GLY CA HA2 SING N GLY CA HA3 SING N GLY C O DOUB N GLY C OXT SING N GLY OXT HXT SING N HIS N CA SING N HIS N H SING N HIS N H2 SING N HIS CA C SING N HIS CA CB SING N HIS CA HA SING N HIS C O DOUB N HIS C OXT SING N HIS CB CG SING N HIS CB HB2 SING N HIS CB HB3 SING N HIS CG ND1 SING Y HIS CG CD2 DOUB Y HIS ND1 CE1 DOUB Y HIS ND1 HD1 SING N HIS CD2 NE2 SING Y HIS CD2 HD2 SING N HIS CE1 NE2 SING Y HIS CE1 HE1 SING N HIS NE2 HE2 SING N HIS OXT HXT SING N ILE N CA SING N ILE N H SING N ILE N H2 SING N ILE CA C SING N ILE CA CB SING N ILE CA HA SING N ILE C O DOUB N ILE C OXT SING N ILE CB CG1 SING N ILE CB CG2 SING N ILE CB HB SING N ILE CG1 CD1 SING N ILE CG1 HG12 SING N ILE CG1 HG13 SING N ILE CG2 HG21 SING N ILE CG2 HG22 SING N ILE CG2 HG23 SING N ILE CD1 HD11 SING N ILE CD1 HD12 SING N ILE CD1 HD13 SING N ILE OXT HXT SING N LEU N CA SING N LEU N H SING N LEU N H2 SING N LEU CA C SING N LEU CA CB SING N LEU CA HA SING N LEU C O DOUB N LEU C OXT SING N LEU CB CG SING N LEU CB HB2 SING N LEU CB HB3 SING N LEU CG CD1 SING N LEU CG CD2 SING N LEU CG HG SING N LEU CD1 HD11 SING N LEU CD1 HD12 SING N LEU CD1 HD13 SING N LEU CD2 HD21 SING N LEU CD2 HD22 SING N LEU CD2 HD23 SING N LEU OXT HXT SING N LYS N CA SING N LYS N H SING N LYS N H2 SING N LYS CA C SING N LYS CA CB SING N LYS CA HA SING N LYS C O DOUB N LYS C OXT SING N LYS CB CG SING N LYS CB HB2 SING N LYS CB HB3 SING N LYS CG CD SING N LYS CG HG2 SING N LYS CG HG3 SING N LYS CD CE SING N LYS CD HD2 SING N LYS CD HD3 SING N LYS CE NZ SING N LYS CE HE2 SING N LYS CE HE3 SING N LYS NZ HZ1 SING N LYS NZ HZ2 SING N LYS NZ HZ3 SING N LYS OXT HXT SING N MET N CA SING N MET N H SING N MET N H2 SING N MET CA C SING N MET CA CB SING N MET CA HA SING N MET C O DOUB N MET C OXT SING N MET CB CG SING N MET CB HB2 SING N MET CB HB3 SING N MET CG SD SING N MET CG HG2 SING N MET CG HG3 SING N MET SD CE SING N MET CE HE1 SING N MET CE HE2 SING N MET CE HE3 SING N MET OXT HXT SING N PHE N CA SING N PHE N H SING N PHE N H2 SING N PHE CA C SING N PHE CA CB SING N PHE CA HA SING N PHE C O DOUB N PHE C OXT SING N PHE CB CG SING N PHE CB HB2 SING N PHE CB HB3 SING N PHE CG CD1 DOUB Y PHE CG CD2 SING Y PHE CD1 CE1 SING Y PHE CD1 HD1 SING N PHE CD2 CE2 DOUB Y PHE CD2 HD2 SING N PHE CE1 CZ DOUB Y PHE CE1 HE1 SING N PHE CE2 CZ SING Y PHE CE2 HE2 SING N PHE CZ HZ SING N PHE OXT HXT SING N SER N CA SING N SER N H SING N SER N H2 SING N SER CA C SING N SER CA CB SING N SER CA HA SING N SER C O DOUB N SER C OXT SING N SER CB OG SING N SER CB HB2 SING N SER CB HB3 SING N SER OG HG SING N SER OXT HXT SING N THR N CA SING N THR N H SING N THR N H2 SING N THR CA C SING N THR CA CB SING N THR CA HA SING N THR C O DOUB N THR C OXT SING N THR CB OG1 SING N THR CB CG2 SING N THR CB HB SING N THR OG1 HG1 SING N THR CG2 HG21 SING N THR CG2 HG22 SING N THR CG2 HG23 SING N THR OXT HXT SING N TYR N CA SING N TYR N H SING N TYR N H2 SING N TYR CA C SING N TYR CA CB SING N TYR CA HA SING N TYR C O DOUB N TYR C OXT SING N TYR CB CG SING N TYR CB HB2 SING N TYR CB HB3 SING N TYR CG CD1 DOUB Y TYR CG CD2 SING Y TYR CD1 CE1 SING Y TYR CD1 HD1 SING N TYR CD2 CE2 DOUB Y TYR CD2 HD2 SING N TYR CE1 CZ DOUB Y TYR CE1 HE1 SING N TYR CE2 CZ SING Y TYR CE2 HE2 SING N TYR CZ OH SING N TYR OH HH SING N TYR OXT HXT SING N VAL N CA SING N VAL N H SING N VAL N H2 SING N VAL CA C SING N VAL CA CB SING N VAL CA HA SING N VAL C O DOUB N VAL C OXT SING N VAL CB CG1 SING N VAL CB CG2 SING N VAL CB HB SING N VAL CG1 HG11 SING N VAL CG1 HG12 SING N VAL CG1 HG13 SING N VAL CG2 HG21 SING N VAL CG2 HG22 SING N VAL CG2 HG23 SING N VAL OXT HXT SING N # loop_ _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.B_iso_or_equiv _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.annotation_expsegmin_1_residue _atom_site.annotation_expsegmax_1_residue _atom_site.atomize _atom_site.condition_sequence_1_residue _atom_site.condition_CoordinateGroup_1_atom _atom_site.condition_na-ss-state_1_residue _atom_site.annotation_src-coordinate-conditioned-region_1_atom _atom_site.annotation_src-component_1_atom _atom_site.annotation_src-index-group_1_atom _atom_site.is_unindexed_insertion _atom_site.atom_array_index _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.pdbx_PDB_model_num _atom_site.id ATOM N N . MET A 0 1 . 1 MET A N 55.12 1.0 ? -1 -1 False -1 0 . A1 -1 False 0 -1.578 12.072 5.367 1 1 ATOM C CA . MET A 0 1 . 1 MET A CA 61.21 1.0 ? -1 -1 False -1 0 . A1 -1 False 1 -2.271 10.764 5.51 1 2 ATOM C C . MET A 0 1 . 1 MET A C 13.32 1.0 ? -1 -1 False -1 0 . A1 -1 False 2 -1.251 9.636 5.592 1 3 ATOM O O . MET A 0 1 . 1 MET A O 44.44 1.0 ? -1 -1 False -1 0 . A1 -1 False 3 -0.084 9.831 5.296 1 4 ATOM C CB . MET A 0 1 . 1 MET A CB 75.25 1.0 ? -1 -1 False -1 0 . A1 -1 False 4 -3.214 10.489 4.338 1 5 ATOM C CG . MET A 0 1 . 1 MET A CG 54.41 1.0 ? -1 -1 False -1 0 . A1 -1 False 5 -4.429 11.413 4.25 1 6 ATOM S SD . MET A 0 1 . 1 MET A SD 71.24 1.0 ? -1 -1 False -1 0 . A1 -1 False 6 -5.65 10.824 3.069 1 7 ATOM C CE . MET A 0 1 . 1 MET A CE 72.4 1.0 ? -1 -1 False -1 0 . A1 -1 False 7 -4.654 10.621 1.584 1 8 ATOM N N . GLN A 0 2 . 2 GLN A N 63.43 1.0 ? -1 -1 False -1 0 . A2 -1 False 8 -1.79 8.469 5.92 1 9 ATOM C CA . GLN A 0 2 . 2 GLN A CA 72.25 1.0 ? -1 -1 False -1 0 . A2 -1 False 9 -1.004 7.228 5.882 1 10 ATOM C C . GLN A 0 2 . 2 GLN A C 43.4 1.0 ? -1 -1 False -1 0 . A2 -1 False 10 -1.756 6.174 5.086 1 11 ATOM O O . GLN A 0 2 . 2 GLN A O 61.13 1.0 ? -1 -1 False -1 0 . A2 -1 False 11 -2.977 6.198 5.008 1 12 ATOM C CB . GLN A 0 2 . 2 GLN A CB 71.34 1.0 ? -1 -1 False -1 0 . A2 -1 False 12 -0.739 6.699 7.288 1 13 ATOM C CG . GLN A 0 2 . 2 GLN A CG 32.34 1.0 ? -1 -1 False -1 0 . A2 -1 False 13 0.216 7.548 8.099 1 14 ATOM C CD . GLN A 0 2 . 2 GLN A CD 32.14 1.0 ? -1 -1 False -1 0 . A2 -1 False 14 0.49 6.937 9.456 1 15 ATOM O OE1 . GLN A 0 2 . 2 GLN A OE1 11.24 1.0 ? -1 -1 False -1 0 . A2 -1 False 15 -0.208 6.042 9.925 1 16 ATOM N NE2 . GLN A 0 2 . 2 GLN A NE2 nan 1.0 ? -1 -1 False -1 0 . A2 -1 False 16 1.535 7.415 10.12 1 17 ATOM N N . MET A 0 3 . 3 MET A N 70.22 1.0 ? -1 -1 False -1 0 . A3 -1 False 17 -0.99 5.221 4.533 1 18 ATOM C CA . MET A 0 3 . 3 MET A CA 61.42 1.0 ? -1 -1 False -1 0 . A3 -1 False 18 -1.593 4.098 3.81 1 19 ATOM C C . MET A 0 3 . 3 MET A C 12.22 1.0 ? -1 -1 False -1 0 . A3 -1 False 19 -0.919 2.809 4.245 1 20 ATOM O O . MET A 0 3 . 3 MET A O 52.35 1.0 ? -1 -1 False -1 0 . A3 -1 False 20 0.312 2.76 4.369 1 21 ATOM C CB . MET A 0 3 . 3 MET A CB 21.25 1.0 ? -1 -1 False -1 0 . A3 -1 False 21 -1.442 4.276 2.306 1 22 ATOM C CG . MET A 0 3 . 3 MET A CG 64.24 1.0 ? -1 -1 False -1 0 . A3 -1 False 22 -2.13 3.165 1.496 1 23 ATOM S SD . MET A 0 3 . 3 MET A SD 11.54 1.0 ? -1 -1 False -1 0 . A3 -1 False 23 -2.069 3.49 -0.233 1 24 ATOM C CE . MET A 0 3 . 3 MET A CE 23.03 1.0 ? -1 -1 False -1 0 . A3 -1 False 24 -3.057 2.145 -0.858 1 25 ATOM N N . ILE A 0 4 . 4 ILE A N 64.41 1.0 ? -1 -1 False -1 0 . A4 -1 False 25 -1.732 1.802 4.492 1 26 ATOM C CA . ILE A 0 4 . 4 ILE A CA 71.44 1.0 ? -1 -1 False -1 0 . A4 -1 False 26 -1.241 0.474 4.851 1 27 ATOM C C . ILE A 0 4 . 4 ILE A C 41.05 1.0 ? -1 -1 False -1 0 . A4 -1 False 27 -1.605 -0.488 3.723 1 28 ATOM O O . ILE A 0 4 . 4 ILE A O 3.31 1.0 ? -1 -1 False -1 0 . A4 -1 False 28 -2.775 -0.576 3.347 1 29 ATOM C CB . ILE A 0 4 . 4 ILE A CB 4.51 1.0 ? -1 -1 False -1 0 . A4 -1 False 29 -1.822 -0.005 6.189 1 30 ATOM C CG1 . ILE A 0 4 . 4 ILE A CG1 nan 1.0 ? -1 -1 False -1 0 . A4 -1 False 30 -1.449 0.972 7.312 1 31 ATOM C CG2 . ILE A 0 4 . 4 ILE A CG2 nan 1.0 ? -1 -1 False -1 0 . A4 -1 False 31 -1.335 -1.421 6.511 1 32 ATOM C CD1 . ILE A 0 4 . 4 ILE A CD1 nan 1.0 ? -1 -1 False -1 0 . A4 -1 False 32 -2.125 0.672 8.64 1 33 ATOM N N . ILE A 0 5 . 5 ILE A N 23.43 1.0 ? -1 -1 False -1 0 . A5 -1 False 33 -0.633 -1.218 3.244 1 34 ATOM C CA . ILE A 0 5 . 5 ILE A CA 2.14 1.0 ? -1 -1 False -1 0 . A5 -1 False 34 -0.817 -2.214 2.199 1 35 ATOM C C . ILE A 0 5 . 5 ILE A C 34.22 1.0 ? -1 -1 False -1 0 . A5 -1 False 35 -0.368 -3.562 2.758 1 36 ATOM O O . ILE A 0 5 . 5 ILE A O 12.12 1.0 ? -1 -1 False -1 0 . A5 -1 False 36 0.735 -3.669 3.322 1 37 ATOM C CB . ILE A 0 5 . 5 ILE A CB 35.23 1.0 ? -1 -1 False -1 0 . A5 -1 False 37 -0.026 -1.853 0.93 1 38 ATOM C CG1 . ILE A 0 5 . 5 ILE A CG1 35.34 1.0 ? -1 -1 False -1 0 . A5 -1 False 38 -0.434 -0.466 0.403 1 39 ATOM C CG2 . ILE A 0 5 . 5 ILE A CG2 71.23 1.0 ? -1 -1 False -1 0 . A5 -1 False 39 -0.244 -2.917 -0.174 1 40 ATOM C CD1 . ILE A 0 5 . 5 ILE A CD1 22.53 1.0 ? -1 -1 False -1 0 . A5 -1 False 40 0.369 0.012 -0.769 1 41 ATOM N N . ARG A 0 6 . 6 ARG A N 12.41 1.0 ? -1 -1 False -1 0 . A6 -1 False 41 -1.205 -4.563 2.632 1 42 ATOM C CA . ARG A 0 6 . 6 ARG A CA 41.44 1.0 ? -1 -1 False -1 0 . A6 -1 False 42 -0.923 -5.921 3.135 1 43 ATOM C C . ARG A 0 6 . 6 ARG A C 61.13 1.0 ? -1 -1 False -1 0 . A6 -1 False 43 -1.05 -6.941 1.997 1 44 ATOM O O . ARG A 0 6 . 6 ARG A O 42.4 1.0 ? -1 -1 False -1 0 . A6 -1 False 44 -2.032 -6.927 1.269 1 45 ATOM C CB . ARG A 0 6 . 6 ARG A CB 11.45 1.0 ? -1 -1 False -1 0 . A6 -1 False 45 -1.875 -6.277 4.287 1 46 ATOM C CG . ARG A 0 6 . 6 ARG A CG 54.14 1.0 ? -1 -1 False -1 0 . A6 -1 False 46 -1.67 -5.423 5.488 1 47 ATOM C CD . ARG A 0 6 . 6 ARG A CD 12.1 1.0 ? -1 -1 False -1 0 . A6 -1 False 47 -2.74 -5.613 6.553 1 48 ATOM N NE . ARG A 0 6 . 6 ARG A NE 33.33 1.0 ? -1 -1 False -1 0 . A6 -1 False 48 -2.896 -7.0 7.002 1 49 ATOM C CZ . ARG A 0 6 . 6 ARG A CZ 64.52 1.0 ? -1 -1 False -1 0 . A6 -1 False 49 -2.193 -7.552 7.978 1 50 ATOM N NH1 . ARG A 0 6 . 6 ARG A NH1 2.12 1.0 ? -1 -1 False -1 0 . A6 -1 False 50 -1.285 -6.848 8.642 1 51 ATOM N NH2 . ARG A 0 6 . 6 ARG A NH2 22.35 1.0 +1 -1 -1 False -1 0 . A6 -1 False 51 -2.398 -8.811 8.291 1 52 ATOM N N . PHE A 0 7 . 7 PHE A N 4.33 1.0 ? -1 -1 False -1 0 . A7 -1 False 52 -0.016 -7.833 1.875 1 53 ATOM C CA . PHE A 0 7 . 7 PHE A CA 30.45 1.0 ? -1 -1 False -1 0 . A7 -1 False 53 0.004 -8.932 0.899 1 54 ATOM C C . PHE A 0 7 . 7 PHE A C 42.31 1.0 ? -1 -1 False -1 0 . A7 -1 False 54 0.12 -10.26 1.631 1 55 ATOM O O . PHE A 0 7 . 7 PHE A O 40.14 1.0 ? -1 -1 False -1 0 . A7 -1 False 55 0.922 -10.387 2.569 1 56 ATOM C CB . PHE A 0 7 . 7 PHE A CB 53.54 1.0 ? -1 -1 False -1 0 . A7 -1 False 56 1.181 -8.79 -0.063 1 57 ATOM C CG . PHE A 0 7 . 7 PHE A CG 3.42 1.0 ? -1 -1 False -1 0 . A7 -1 False 57 1.112 -7.614 -0.996 1 58 ATOM C CD1 . PHE A 0 7 . 7 PHE A CD1 21.02 1.0 ? -1 -1 False -1 0 . A7 -1 False 58 0.298 -7.633 -2.109 1 59 ATOM C CD2 . PHE A 0 7 . 7 PHE A CD2 52.44 1.0 ? -1 -1 False -1 0 . A7 -1 False 59 1.849 -6.452 -0.722 1 60 ATOM C CE1 . PHE A 0 7 . 7 PHE A CE1 2.22 1.0 ? -1 -1 False -1 0 . A7 -1 False 60 0.243 -6.549 -2.968 1 61 ATOM C CE2 . PHE A 0 7 . 7 PHE A CE2 65.35 1.0 ? -1 -1 False -1 0 . A7 -1 False 61 1.791 -5.358 -1.591 1 62 ATOM C CZ . PHE A 0 7 . 7 PHE A CZ 2.42 1.0 ? -1 -1 False -1 0 . A7 -1 False 62 0.98 -5.416 -2.695 1 63 ATOM N N . ASN A 0 28 . 28 ASN A N 14.34 1.0 ? -1 -1 False -1 0 . A28 -1 False 63 9.446 7.928 -6.021 1 64 ATOM C CA . ASN A 0 28 . 28 ASN A CA 33.04 1.0 ? -1 -1 False -1 0 . A28 -1 False 64 9.606 9.364 -6.314 1 65 ATOM C C . ASN A 0 28 . 28 ASN A C 61.42 1.0 ? -1 -1 False -1 0 . A28 -1 False 65 8.654 10.248 -5.522 1 66 ATOM O O . ASN A 0 28 . 28 ASN A O 71.1 1.0 ? -1 -1 False -1 0 . A28 -1 False 66 8.629 11.473 -5.715 1 67 ATOM C CB . ASN A 0 28 . 28 ASN A CB 21.44 1.0 ? -1 -1 False -1 0 . A28 -1 False 67 9.428 9.614 -7.817 1 68 ATOM C CG . ASN A 0 28 . 28 ASN A CG 1.21 1.0 ? -1 -1 False -1 0 . A28 -1 False 68 10.372 8.771 -8.647 1 69 ATOM O OD1 . ASN A 0 28 . 28 ASN A OD1 nan 1.0 ? -1 -1 False -1 0 . A28 -1 False 69 9.957 7.948 -9.399 1 70 ATOM N ND2 . ASN A 0 28 . 28 ASN A ND2 nan 1.0 ? -1 -1 False -1 0 . A28 -1 False 70 11.676 9.0 -8.442 1 71 ATOM N N . PHE A 0 29 . 29 PHE A N 15.12 1.0 ? -1 -1 False -1 0 . A29 -1 False 71 7.858 9.654 -4.696 1 72 ATOM C CA . PHE A 0 29 . 29 PHE A CA 13.31 1.0 ? -1 -1 False -1 0 . A29 -1 False 72 7.048 10.425 -3.763 1 73 ATOM C C . PHE A 0 29 . 29 PHE A C 20.31 1.0 ? -1 -1 False -1 0 . A29 -1 False 73 7.936 11.014 -2.674 1 74 ATOM O O . PHE A 0 29 . 29 PHE A O 0.4 1.0 ? -1 -1 False -1 0 . A29 -1 False 74 8.971 10.457 -2.347 1 75 ATOM C CB . PHE A 0 29 . 29 PHE A CB 14.1 1.0 ? -1 -1 False -1 0 . A29 -1 False 75 5.993 9.542 -3.109 1 76 ATOM C CG . PHE A 0 29 . 29 PHE A CG 20.15 1.0 ? -1 -1 False -1 0 . A29 -1 False 76 4.938 9.0 -4.032 1 77 ATOM C CD1 . PHE A 0 29 . 29 PHE A CD1 32.13 1.0 ? -1 -1 False -1 0 . A29 -1 False 77 4.694 9.566 -5.267 1 78 ATOM C CD2 . PHE A 0 29 . 29 PHE A CD2 71.53 1.0 ? -1 -1 False -1 0 . A29 -1 False 78 4.176 7.925 -3.642 1 79 ATOM C CE1 . PHE A 0 29 . 29 PHE A CE1 71.14 1.0 ? -1 -1 False -1 0 . A29 -1 False 79 3.708 9.068 -6.107 1 80 ATOM C CE2 . PHE A 0 29 . 29 PHE A CE2 72.12 1.0 ? -1 -1 False -1 0 . A29 -1 False 80 3.2 7.418 -4.471 1 81 ATOM C CZ . PHE A 0 29 . 29 PHE A CZ 23.22 1.0 ? -1 -1 False -1 0 . A29 -1 False 81 2.966 7.984 -5.707 1 82 ATOM N N . SER A 0 30 . 30 SER A N 42.43 1.0 ? -1 -1 False -1 0 . A30 -1 False 82 7.498 12.057 -2.075 1 83 ATOM C CA . SER A 0 30 . 30 SER A CA 61.3 1.0 ? -1 -1 False -1 0 . A30 -1 False 83 8.172 12.624 -0.904 1 84 ATOM C C . SER A 0 30 . 30 SER A C 2.4 1.0 ? -1 -1 False -1 0 . A30 -1 False 84 7.617 11.989 0.376 1 85 ATOM O O . SER A 0 30 . 30 SER A O 24.03 1.0 ? -1 -1 False -1 0 . A30 -1 False 85 7.488 12.672 1.391 1 86 ATOM C CB . SER A 0 30 . 30 SER A CB 33.53 1.0 ? -1 -1 False -1 0 . A30 -1 False 86 8.007 14.147 -0.873 1 87 ATOM O OG . SER A 0 30 . 30 SER A OG nan 1.0 ? -1 -1 False -1 0 . A30 -1 False 87 6.658 14.489 -0.843 1 88 ATOM N N . ALA A 0 31 . 31 ALA A N 21.44 1.0 ? -1 -1 False -1 0 . A31 -1 False 88 7.245 10.771 0.29 1 89 ATOM C CA . ALA A 0 31 . 31 ALA A CA 1.32 1.0 ? -1 -1 False -1 0 . A31 -1 False 89 6.676 10.015 1.394 1 90 ATOM C C . ALA A 0 31 . 31 ALA A C 62.21 1.0 ? -1 -1 False -1 0 . A31 -1 False 90 7.701 9.033 1.911 1 91 ATOM O O . ALA A 0 31 . 31 ALA A O 75.55 1.0 ? -1 -1 False -1 0 . A31 -1 False 91 8.639 8.657 1.218 1 92 ATOM C CB . ALA A 0 31 . 31 ALA A CB nan 1.0 ? -1 -1 False -1 0 . A31 -1 False 92 5.416 9.277 0.937 1 93 ATOM N N . SER A 0 32 . 32 SER A N 21.33 1.0 ? -1 -1 False -1 0 . A32 -1 False 93 7.524 8.582 3.182 1 94 ATOM C CA . SER A 0 32 . 32 SER A CA 63.51 1.0 ? -1 -1 False -1 0 . A32 -1 False 94 8.378 7.576 3.793 1 95 ATOM C C . SER A 0 32 . 32 SER A C 62.45 1.0 ? -1 -1 False -1 0 . A32 -1 False 95 7.636 6.248 3.836 1 96 ATOM O O . SER A 0 32 . 32 SER A O 31.21 1.0 ? -1 -1 False -1 0 . A32 -1 False 96 6.415 6.209 3.831 1 97 ATOM C CB . SER A 0 32 . 32 SER A CB 33.44 1.0 ? -1 -1 False -1 0 . A32 -1 False 97 8.808 7.998 5.199 1 98 ATOM O OG . SER A 0 32 . 32 SER A OG nan 1.0 ? -1 -1 False -1 0 . A32 -1 False 98 7.704 8.179 6.039 1 99 ATOM N N . ALA A 0 33 . 33 ALA A N 11.12 1.0 ? -1 -1 False -1 0 . A33 -1 False 99 8.364 5.148 3.89 1 100 ATOM C CA . ALA A 0 33 . 33 ALA A CA 62.52 1.0 ? -1 -1 False -1 0 . A33 -1 False 100 7.81 3.81 3.874 1 101 ATOM C C . ALA A 0 33 . 33 ALA A C 55.24 1.0 ? -1 -1 False -1 0 . A33 -1 False 101 8.523 2.946 4.905 1 102 ATOM O O . ALA A 0 33 . 33 ALA A O 50.25 1.0 ? -1 -1 False -1 0 . A33 -1 False 102 9.705 3.097 5.144 1 103 ATOM C CB . ALA A 0 33 . 33 ALA A CB 64.45 1.0 ? -1 -1 False -1 0 . A33 -1 False 103 7.928 3.19 2.478 1 104 ATOM N N . ASP A 0 34 . 34 ASP A N 11.53 1.0 ? -1 -1 False -1 0 . A34 -1 False 104 7.786 2.06 5.498 1 105 ATOM C CA . ASP A 0 34 . 34 ASP A CA 52.32 1.0 ? -1 -1 False -1 0 . A34 -1 False 105 8.33 1.025 6.386 1 106 ATOM C C . ASP A 0 34 . 34 ASP A C 60.03 1.0 ? -1 -1 False -1 0 . A34 -1 False 106 7.578 -0.283 6.129 1 107 ATOM O O . ASP A 0 34 . 34 ASP A O 31.21 1.0 ? -1 -1 False -1 0 . A34 -1 False 107 6.484 -0.274 5.595 1 108 ATOM C CB . ASP A 0 34 . 34 ASP A CB 42.34 1.0 ? -1 -1 False -1 0 . A34 -1 False 108 8.197 1.43 7.861 1 109 ATOM C CG . ASP A 0 34 . 34 ASP A CG nan 1.0 ? -1 -1 False -1 0 . A34 -1 False 109 9.121 0.642 8.779 1 110 ATOM O OD1 . ASP A 0 34 . 34 ASP A OD1 nan 1.0 ? -1 -1 False -1 0 . A34 -1 False 110 9.893 -0.2 8.251 1 111 ATOM O OD2 . ASP A 0 34 . 34 ASP A OD2 nan 1.0 ? -1 -1 False -1 0 . A34 -1 False 111 9.048 0.862 10.0 1 112 ATOM N N . HIS A 0 35 . 35 HIS A N 64.41 1.0 ? -1 -1 False -1 0 . A35 -1 False 112 8.22 -1.409 6.526 1 113 ATOM C CA . HIS A 0 35 . 35 HIS A CA 40.55 1.0 ? -1 -1 False -1 0 . A35 -1 False 113 7.585 -2.708 6.254 1 114 ATOM C C . HIS A 0 35 . 35 HIS A C 2.3 1.0 ? -1 -1 False -1 0 . A35 -1 False 114 7.862 -3.704 7.387 1 115 ATOM O O . HIS A 0 35 . 35 HIS A O 31.23 1.0 ? -1 -1 False -1 0 . A35 -1 False 115 8.845 -3.562 8.119 1 116 ATOM C CB . HIS A 0 35 . 35 HIS A CB 55.12 1.0 ? -1 -1 False -1 0 . A35 -1 False 116 8.034 -3.279 4.897 1 117 ATOM C CG . HIS A 0 35 . 35 HIS A CG 13.22 1.0 ? -1 -1 False -1 0 . A35 -1 False 117 9.46 -3.675 4.828 1 118 ATOM N ND1 . HIS A 0 35 . 35 HIS A ND1 nan 1.0 +1 -1 -1 False -1 0 . A35 -1 False 118 9.939 -4.876 5.302 1 119 ATOM C CD2 . HIS A 0 35 . 35 HIS A CD2 70.12 1.0 ? -1 -1 False -1 0 . A35 -1 False 119 10.534 -3.011 4.35 1 120 ATOM C CE1 . HIS A 0 35 . 35 HIS A CE1 52.41 1.0 ? -1 -1 False -1 0 . A35 -1 False 120 11.237 -4.935 5.092 1 121 ATOM N NE2 . HIS A 0 35 . 35 HIS A NE2 nan 1.0 ? -1 -1 False -1 0 . A35 -1 False 121 11.628 -3.792 4.526 1 122 ATOM N N . SER A 0 36 . 36 SER A N 31.53 1.0 ? -1 -1 False -1 0 . A36 -1 False 122 6.934 -4.681 7.498 1 123 ATOM C CA . SER A 0 36 . 36 SER A CA 1.25 1.0 ? -1 -1 False -1 0 . A36 -1 False 123 7.079 -5.77 8.46 1 124 ATOM C C . SER A 0 36 . 36 SER A C 35.22 1.0 ? -1 -1 False -1 0 . A36 -1 False 124 6.571 -7.068 7.842 1 125 ATOM O O . SER A 0 36 . 36 SER A O 70.03 1.0 ? -1 -1 False -1 0 . A36 -1 False 125 5.741 -7.039 6.927 1 126 ATOM C CB . SER A 0 36 . 36 SER A CB 14.14 1.0 ? -1 -1 False -1 0 . A36 -1 False 126 6.337 -5.469 9.759 1 127 ATOM O OG . SER A 0 36 . 36 SER A OG nan 1.0 ? -1 -1 False -1 0 . A36 -1 False 127 4.94 -5.386 9.544 1 128 ATOM N N . LEU A 0 37 . 37 LEU A N 32.51 1.0 ? -1 -1 False -1 0 . A37 -1 False 128 7.09 -8.204 8.386 1 129 ATOM C CA . LEU A 0 37 . 37 LEU A CA 54.12 1.0 ? -1 -1 False -1 0 . A37 -1 False 129 6.663 -9.533 7.957 1 130 ATOM C C . LEU A 0 37 . 37 LEU A C 45.21 1.0 ? -1 -1 False -1 0 . A37 -1 False 130 6.182 -10.299 9.177 1 131 ATOM O O . LEU A 0 37 . 37 LEU A O 72.31 1.0 ? -1 -1 False -1 0 . A37 -1 False 131 6.92 -10.431 10.164 1 132 ATOM C CB . LEU A 0 37 . 37 LEU A CB 52.02 1.0 ? -1 -1 False -1 0 . A37 -1 False 132 7.81 -10.28 7.283 1 133 ATOM C CG . LEU A 0 37 . 37 LEU A CG 22.11 1.0 ? -1 -1 False -1 0 . A37 -1 False 133 7.473 -11.661 6.726 1 134 ATOM C CD1 . LEU A 0 37 . 37 LEU A CD1 44.41 1.0 ? -1 -1 False -1 0 . A37 -1 False 134 6.448 -11.574 5.613 1 135 ATOM C CD2 . LEU A 0 37 . 37 LEU A CD2 2.15 1.0 ? -1 -1 False -1 0 . A37 -1 False 135 8.753 -12.326 6.208 1 136 ATOM N N . ASP A 0 38 . 38 ASP A N 13.13 1.0 ? -1 -1 False -1 0 . A38 -1 False 136 4.935 -10.813 9.137 1 137 ATOM C CA . ASP A 0 38 . 38 ASP A CA 5.11 1.0 ? -1 -1 False -1 0 . A38 -1 False 137 4.332 -11.609 10.211 1 138 ATOM C C . ASP A 0 38 . 38 ASP A C 5.43 1.0 ? -1 -1 False -1 0 . A38 -1 False 138 3.788 -12.898 9.61 1 139 ATOM O O . ASP A 0 38 . 38 ASP A O 54.31 1.0 ? -1 -1 False -1 0 . A38 -1 False 139 2.731 -12.918 8.976 1 140 ATOM C CB . ASP A 0 38 . 38 ASP A CB 72.04 1.0 ? -1 -1 False -1 0 . A38 -1 False 140 3.229 -10.828 10.924 1 141 ATOM C CG . ASP A 0 38 . 38 ASP A CG 13.01 1.0 ? -1 -1 False -1 0 . A38 -1 False 141 2.633 -11.613 12.096 1 142 ATOM O OD1 . ASP A 0 38 . 38 ASP A OD1 32.41 1.0 ? -1 -1 False -1 0 . A38 -1 False 142 3.312 -12.493 12.633 1 143 ATOM O OD2 . ASP A 0 38 . 38 ASP A OD2 11.33 1.0 ? -1 -1 False -1 0 . A38 -1 False 143 1.481 -11.305 12.477 1 144 ATOM N N . GLY A 0 39 . 39 GLY A N 22.44 1.0 ? -1 -1 False -1 0 . A39 -1 False 144 4.523 -13.926 9.865 1 145 ATOM C CA . GLY A 0 39 . 39 GLY A CA 63.33 1.0 ? -1 -1 False -1 0 . A39 -1 False 145 4.223 -15.215 9.235 1 146 ATOM C C . GLY A 0 39 . 39 GLY A C 14.11 1.0 ? -1 -1 False -1 0 . A39 -1 False 146 4.4 -15.129 7.721 1 147 ATOM O O . GLY A 0 39 . 39 GLY A O 43.35 1.0 ? -1 -1 False -1 0 . A39 -1 False 147 5.512 -14.983 7.233 1 148 ATOM N N . ASP A 0 40 . 40 ASP A N 72.22 1.0 ? -1 -1 False -1 0 . A40 -1 False 148 3.301 -15.207 7.027 1 149 ATOM C CA . ASP A 0 40 . 40 ASP A CA 24.32 1.0 ? -1 -1 False -1 0 . A40 -1 False 149 3.32 -15.104 5.553 1 150 ATOM C C . ASP A 0 40 . 40 ASP A C 44.11 1.0 ? -1 -1 False -1 0 . A40 -1 False 150 2.67 -13.815 5.072 1 151 ATOM O O . ASP A 0 40 . 40 ASP A O 33.53 1.0 ? -1 -1 False -1 0 . A40 -1 False 151 2.275 -13.708 3.912 1 152 ATOM C CB . ASP A 0 40 . 40 ASP A CB 71.13 1.0 ? -1 -1 False -1 0 . A40 -1 False 152 2.631 -16.315 4.937 1 153 ATOM C CG . ASP A 0 40 . 40 ASP A CG 30.3 1.0 ? -1 -1 False -1 0 . A40 -1 False 153 3.093 -16.608 3.531 1 154 ATOM O OD1 . ASP A 0 40 . 40 ASP A OD1 22.21 1.0 ? -1 -1 False -1 0 . A40 -1 False 154 4.228 -16.222 3.18 1 155 ATOM O OD2 . ASP A 0 40 . 40 ASP A OD2 nan 1.0 ? -1 -1 False -1 0 . A40 -1 False 155 2.334 -17.253 2.76 1 156 ATOM N N . VAL A 0 41 . 41 VAL A N 23.02 1.0 ? -1 -1 False -1 0 . A41 -1 False 156 2.554 -12.789 5.891 1 157 ATOM C CA . VAL A 0 41 . 41 VAL A CA 5.22 1.0 ? -1 -1 False -1 0 . A41 -1 False 157 1.885 -11.53 5.568 1 158 ATOM C C . VAL A 0 41 . 41 VAL A C 5.12 1.0 ? -1 -1 False -1 0 . A41 -1 False 158 2.91 -10.406 5.58 1 159 ATOM O O . VAL A 0 41 . 41 VAL A O 63.45 1.0 ? -1 -1 False -1 0 . A41 -1 False 159 3.545 -10.133 6.613 1 160 ATOM C CB . VAL A 0 41 . 41 VAL A CB 13.3 1.0 ? -1 -1 False -1 0 . A41 -1 False 160 0.737 -11.232 6.56 1 161 ATOM C CG1 . VAL A 0 41 . 41 VAL A CG1 nan 1.0 ? -1 -1 False -1 0 . A41 -1 False 161 0.078 -9.899 6.213 1 162 ATOM C CG2 . VAL A 0 41 . 41 VAL A CG2 nan 1.0 ? -1 -1 False -1 0 . A41 -1 False 162 -0.293 -12.364 6.521 1 163 ATOM N N . LEU A 0 42 . 42 LEU A N 30.15 1.0 ? -1 -1 False -1 0 . A42 -1 False 163 3.048 -9.76 4.448 1 164 ATOM C CA . LEU A 0 42 . 42 LEU A CA 30.21 1.0 ? -1 -1 False -1 0 . A42 -1 False 164 3.893 -8.579 4.323 1 165 ATOM C C . LEU A 0 42 . 42 LEU A C 72.01 1.0 ? -1 -1 False -1 0 . A42 -1 False 165 3.024 -7.338 4.505 1 166 ATOM O O . LEU A 0 42 . 42 LEU A O 5.4 1.0 ? -1 -1 False -1 0 . A42 -1 False 166 2.018 -7.182 3.803 1 167 ATOM C CB . LEU A 0 42 . 42 LEU A CB 42.4 1.0 ? -1 -1 False -1 0 . A42 -1 False 167 4.571 -8.55 2.966 1 168 ATOM C CG . LEU A 0 42 . 42 LEU A CG 71.44 1.0 ? -1 -1 False -1 0 . A42 -1 False 168 5.387 -7.289 2.634 1 169 ATOM C CD1 . LEU A 0 42 . 42 LEU A CD1 11.55 1.0 ? -1 -1 False -1 0 . A42 -1 False 169 6.588 -7.163 3.581 1 170 ATOM C CD2 . LEU A 0 42 . 42 LEU A CD2 40.3 1.0 ? -1 -1 False -1 0 . A42 -1 False 170 5.856 -7.329 1.198 1 171 ATOM N N . THR A 0 43 . 43 THR A N 63.14 1.0 ? -1 -1 False -1 0 . A43 -1 False 171 3.403 -6.401 5.441 1 172 ATOM C CA . THR A 0 43 . 43 THR A CA 5.25 1.0 ? -1 -1 False -1 0 . A43 -1 False 172 2.705 -5.141 5.694 1 173 ATOM C C . THR A 0 43 . 43 THR A C 14.12 1.0 ? -1 -1 False -1 0 . A43 -1 False 173 3.628 -3.979 5.354 1 174 ATOM O O . THR A 0 43 . 43 THR A O 75.2 1.0 ? -1 -1 False -1 0 . A43 -1 False 174 4.756 -3.92 5.84 1 175 ATOM C CB . THR A 0 43 . 43 THR A CB 64.21 1.0 ? -1 -1 False -1 0 . A43 -1 False 175 2.243 -5.043 7.159 1 176 ATOM O OG1 . THR A 0 43 . 43 THR A OG1 nan 1.0 ? -1 -1 False -1 0 . A43 -1 False 176 1.386 -6.137 7.442 1 177 ATOM C CG2 . THR A 0 43 . 43 THR A CG2 nan 1.0 ? -1 -1 False -1 0 . A43 -1 False 177 1.509 -3.735 7.403 1 178 ATOM N N . ILE A 0 44 . 44 ILE A N 74.41 1.0 ? -1 -1 False -1 0 . A44 -1 False 178 3.161 -3.074 4.541 1 179 ATOM C CA . ILE A 0 44 . 44 ILE A CA 64.25 1.0 ? -1 -1 False -1 0 . A44 -1 False 179 3.893 -1.873 4.129 1 180 ATOM C C . ILE A 0 44 . 44 ILE A C 63.33 1.0 ? -1 -1 False -1 0 . A44 -1 False 180 3.088 -0.667 4.573 1 181 ATOM O O . ILE A 0 44 . 44 ILE A O 41.54 1.0 ? -1 -1 False -1 0 . A44 -1 False 181 1.911 -0.526 4.204 1 182 ATOM C CB . ILE A 0 44 . 44 ILE A CB 41.15 1.0 ? -1 -1 False -1 0 . A44 -1 False 182 4.123 -1.843 2.615 1 183 ATOM C CG1 . ILE A 0 44 . 44 ILE A CG1 32.13 1.0 ? -1 -1 False -1 0 . A44 -1 False 183 4.865 -3.109 2.156 1 184 ATOM C CG2 . ILE A 0 44 . 44 ILE A CG2 72.33 1.0 ? -1 -1 False -1 0 . A44 -1 False 184 4.894 -0.594 2.195 1 185 ATOM C CD1 . ILE A 0 44 . 44 ILE A CD1 63.44 1.0 ? -1 -1 False -1 0 . A44 -1 False 185 4.894 -3.289 0.652 1 186 ATOM N N . THR A 0 45 . 45 THR A N 41.23 1.0 ? -1 -1 False -1 0 . A45 -1 False 186 3.697 0.217 5.378 1 187 ATOM C CA . THR A 0 45 . 45 THR A CA 55.03 1.0 ? -1 -1 False -1 0 . A45 -1 False 187 3.077 1.448 5.856 1 188 ATOM C C . THR A 0 45 . 45 THR A C 44.2 1.0 ? -1 -1 False -1 0 . A45 -1 False 188 3.765 2.634 5.197 1 189 ATOM O O . THR A 0 45 . 45 THR A O 62.02 1.0 ? -1 -1 False -1 0 . A45 -1 False 189 4.991 2.757 5.268 1 190 ATOM C CB . THR A 0 45 . 45 THR A CB 41.1 1.0 ? -1 -1 False -1 0 . A45 -1 False 190 3.162 1.56 7.38 1 191 ATOM O OG1 . THR A 0 45 . 45 THR A OG1 nan 1.0 ? -1 -1 False -1 0 . A45 -1 False 191 2.508 0.427 7.965 1 192 ATOM C CG2 . THR A 0 45 . 45 THR A CG2 nan 1.0 ? -1 -1 False -1 0 . A45 -1 False 192 2.501 2.815 7.858 1 193 ATOM N N . LEU A 0 46 . 46 LEU A N 73.34 1.0 ? -1 -1 False -1 0 . A46 -1 False 193 2.971 3.511 4.543 1 194 ATOM C CA . LEU A 0 46 . 46 LEU A CA 5.32 1.0 ? -1 -1 False -1 0 . A46 -1 False 194 3.474 4.727 3.903 1 195 ATOM C C . LEU A 0 46 . 46 LEU A C 34.13 1.0 ? -1 -1 False -1 0 . A46 -1 False 195 2.932 5.938 4.641 1 196 ATOM O O . LEU A 0 46 . 46 LEU A O 13.2 1.0 ? -1 -1 False -1 0 . A46 -1 False 196 1.716 6.006 4.894 1 197 ATOM C CB . LEU A 0 46 . 46 LEU A CB 11.13 1.0 ? -1 -1 False -1 0 . A46 -1 False 197 3.086 4.782 2.429 1 198 ATOM C CG . LEU A 0 46 . 46 LEU A CG nan 1.0 ? -1 -1 False -1 0 . A46 -1 False 198 3.668 3.672 1.54 1 199 ATOM C CD1 . LEU A 0 46 . 46 LEU A CD1 73.2 1.0 ? -1 -1 False -1 0 . A46 -1 False 199 2.595 2.646 1.227 1 200 ATOM C CD2 . LEU A 0 46 . 46 LEU A CD2 nan 1.0 ? -1 -1 False -1 0 . A46 -1 False 200 4.255 4.231 0.29 1 201 ATOM N N . THR A 0 47 . 47 THR A N 3.35 1.0 ? -1 -1 False -1 0 . A47 -1 False 201 3.794 6.924 4.942 1 202 ATOM C CA . THR A 0 47 . 47 THR A CA 40.34 1.0 ? -1 -1 False -1 0 . A47 -1 False 202 3.45 8.145 5.684 1 203 ATOM C C . THR A 0 47 . 47 THR A C 2.24 1.0 ? -1 -1 False -1 0 . A47 -1 False 203 3.745 9.366 4.825 1 204 ATOM O O . THR A 0 47 . 47 THR A O 24.0 1.0 ? -1 -1 False -1 0 . A47 -1 False 204 4.739 9.395 4.093 1 205 ATOM C CB . THR A 0 47 . 47 THR A CB 44.01 1.0 ? -1 -1 False -1 0 . A47 -1 False 205 4.241 8.229 6.993 1 206 ATOM O OG1 . THR A 0 47 . 47 THR A OG1 43.14 1.0 ? -1 -1 False -1 0 . A47 -1 False 206 3.936 7.086 7.794 1 207 ATOM C CG2 . THR A 0 47 . 47 THR A CG2 1.2 1.0 ? -1 -1 False -1 0 . A47 -1 False 207 3.877 9.503 7.794 1 208 ATOM N N . GLY A 0 48 . 48 GLY A N 10.31 1.0 ? -1 -1 False -1 0 . A48 -1 False 208 2.901 10.362 4.963 1 209 ATOM C CA . GLY A 0 48 . 48 GLY A CA 72.24 1.0 ? -1 -1 False -1 0 . A48 -1 False 209 3.095 11.593 4.216 1 210 ATOM C C . GLY A 0 48 . 48 GLY A C 72.41 1.0 ? -1 -1 False -1 0 . A48 -1 False 210 2.565 11.53 2.8 1 211 ATOM O O . GLY A 0 48 . 48 GLY A O 55.0 1.0 ? -1 -1 False -1 0 . A48 -1 False 211 3.04 12.286 1.95 1 212 ATOM N N . ILE A 0 49 . 49 ILE A N 21.23 1.0 ? -1 -1 False -1 0 . A49 -1 False 212 1.564 10.642 2.548 1 213 ATOM C CA . ILE A 0 49 . 49 ILE A CA 15.53 1.0 ? -1 -1 False -1 0 . A49 -1 False 213 1.0 10.519 1.21 1 214 ATOM C C . ILE A 0 49 . 49 ILE A C 11.33 1.0 ? -1 -1 False -1 0 . A49 -1 False 214 -0.128 11.529 1.004 1 215 ATOM O O . ILE A 0 49 . 49 ILE A O 60.23 1.0 ? -1 -1 False -1 0 . A49 -1 False 215 -0.787 11.935 1.953 1 216 ATOM C CB . ILE A 0 49 . 49 ILE A CB 32.3 1.0 ? -1 -1 False -1 0 . A49 -1 False 216 0.497 9.083 0.933 1 217 ATOM C CG1 . ILE A 0 49 . 49 ILE A CG1 74.54 1.0 ? -1 -1 False -1 0 . A49 -1 False 217 -0.68 8.732 1.85 1 218 ATOM C CG2 . ILE A 0 49 . 49 ILE A CG2 13.52 1.0 ? -1 -1 False -1 0 . A49 -1 False 218 1.635 8.087 1.068 1 219 ATOM C CD1 . ILE A 0 49 . 49 ILE A CD1 nan 1.0 ? -1 -1 False -1 0 . A49 -1 False 219 -1.363 7.433 1.49 1 220 ATOM N N . THR A 0 50 . 50 THR A N 21.25 1.0 ? -1 -1 False -1 0 . A50 -1 False 220 -0.371 11.902 -0.25 1 221 ATOM C CA . THR A 0 50 . 50 THR A CA 63.22 1.0 ? -1 -1 False -1 0 . A50 -1 False 221 -1.533 12.703 -0.674 1 222 ATOM C C . THR A 0 50 . 50 THR A C 4.02 1.0 ? -1 -1 False -1 0 . A50 -1 False 222 -2.636 11.761 -1.168 1 223 ATOM O O . THR A 0 50 . 50 THR A O 51.33 1.0 ? -1 -1 False -1 0 . A50 -1 False 223 -2.412 10.545 -1.319 1 224 ATOM C CB . THR A 0 50 . 50 THR A CB 41.0 1.0 ? -1 -1 False -1 0 . A50 -1 False 224 -1.15 13.665 -1.807 1 225 ATOM O OG1 . THR A 0 50 . 50 THR A OG1 nan 1.0 ? -1 -1 False -1 0 . A50 -1 False 225 -0.766 12.885 -2.96 1 226 ATOM C CG2 . THR A 0 50 . 50 THR A CG2 nan 1.0 ? -1 -1 False -1 0 . A50 -1 False 226 0.01 14.568 -1.402 1 227 ATOM N N . GLU A 0 51 . 51 GLU A N 3.43 1.0 ? -1 -1 False -1 0 . A51 -1 False 227 -3.851 12.339 -1.495 1 228 ATOM C CA . GLU A 0 51 . 51 GLU A CA 40.15 1.0 ? -1 -1 False -1 0 . A51 -1 False 228 -4.949 11.543 -2.054 1 229 ATOM C C . GLU A 0 51 . 51 GLU A C 53.45 1.0 ? -1 -1 False -1 0 . A51 -1 False 229 -4.551 10.935 -3.392 1 230 ATOM O O . GLU A 0 51 . 51 GLU A O 44.05 1.0 ? -1 -1 False -1 0 . A51 -1 False 230 -4.879 9.795 -3.685 1 231 ATOM C CB . GLU A 0 51 . 51 GLU A CB 35.23 1.0 ? -1 -1 False -1 0 . A51 -1 False 231 -6.209 12.397 -2.195 1 232 ATOM C CG . GLU A 0 51 . 51 GLU A CG 64.23 1.0 ? -1 -1 False -1 0 . A51 -1 False 232 -6.775 12.842 -0.853 1 233 ATOM C CD . GLU A 0 51 . 51 GLU A CD 31.3 1.0 ? -1 -1 False -1 0 . A51 -1 False 233 -8.016 13.652 -0.975 1 234 ATOM O OE1 . GLU A 0 51 . 51 GLU A OE1 33.05 1.0 ? -1 -1 False -1 0 . A51 -1 False 234 -8.738 13.516 -1.994 1 235 ATOM O OE2 . GLU A 0 51 . 51 GLU A OE2 13.41 1.0 ? -1 -1 False -1 0 . A51 -1 False 235 -8.328 14.434 -0.043 1 236 ATOM N N . ASP A 0 52 . 52 ASP A N 71.23 1.0 ? -1 -1 False -1 0 . A52 -1 False 236 -3.802 11.729 -4.213 1 237 ATOM C CA . ASP A 0 52 . 52 ASP A CA 72.51 1.0 ? -1 -1 False -1 0 . A52 -1 False 237 -3.353 11.204 -5.512 1 238 ATOM C C . ASP A 0 52 . 52 ASP A C 35.43 1.0 ? -1 -1 False -1 0 . A52 -1 False 238 -2.401 10.018 -5.324 1 239 ATOM O O . ASP A 0 52 . 52 ASP A O 74.42 1.0 ? -1 -1 False -1 0 . A52 -1 False 239 -2.499 9.017 -6.059 1 240 ATOM C CB . ASP A 0 52 . 52 ASP A CB 64.43 1.0 ? -1 -1 False -1 0 . A52 -1 False 240 -2.665 12.308 -6.328 1 241 ATOM C CG . ASP A 0 52 . 52 ASP A CG 5.31 1.0 ? -1 -1 False -1 0 . A52 -1 False 241 -3.625 13.362 -6.84 1 242 ATOM O OD1 . ASP A 0 52 . 52 ASP A OD1 nan 1.0 ? -1 -1 False -1 0 . A52 -1 False 242 -4.867 13.157 -6.743 1 243 ATOM O OD2 . ASP A 0 52 . 52 ASP A OD2 nan 1.0 ? -1 -1 False -1 0 . A52 -1 False 243 -3.168 14.388 -7.348 1 244 ATOM N N . ASN A 0 53 . 53 ASN A N 51.43 1.0 ? -1 -1 False -1 0 . A53 -1 False 244 -1.46 10.144 -4.406 1 245 ATOM C CA . ASN A 0 53 . 53 ASN A CA 2.42 1.0 ? -1 -1 False -1 0 . A53 -1 False 245 -0.542 9.035 -4.103 1 246 ATOM C C . ASN A 0 53 . 53 ASN A C 53.14 1.0 ? -1 -1 False -1 0 . A53 -1 False 246 -1.328 7.785 -3.7 1 247 ATOM O O . ASN A 0 53 . 53 ASN A O 63.54 1.0 ? -1 -1 False -1 0 . A53 -1 False 247 -1.013 6.682 -4.162 1 248 ATOM C CB . ASN A 0 53 . 53 ASN A CB 55.32 1.0 ? -1 -1 False -1 0 . A53 -1 False 248 0.415 9.407 -2.966 1 249 ATOM C CG . ASN A 0 53 . 53 ASN A CG nan 1.0 ? -1 -1 False -1 0 . A53 -1 False 249 1.431 10.471 -3.342 1 250 ATOM O OD1 . ASN A 0 53 . 53 ASN A OD1 nan 1.0 ? -1 -1 False -1 0 . A53 -1 False 250 1.479 10.891 -4.484 1 251 ATOM N ND2 . ASN A 0 53 . 53 ASN A ND2 nan 1.0 ? -1 -1 False -1 0 . A53 -1 False 251 2.231 10.881 -2.365 1 252 ATOM N N . ALA A 0 54 . 54 ALA A N 11.33 1.0 ? -1 -1 False -1 0 . A54 -1 False 252 -2.321 7.979 -2.829 1 253 ATOM C CA . ALA A 0 54 . 54 ALA A CA 45.33 1.0 ? -1 -1 False -1 0 . A54 -1 False 253 -3.107 6.855 -2.339 1 254 ATOM C C . ALA A 0 54 . 54 ALA A C 51.31 1.0 ? -1 -1 False -1 0 . A54 -1 False 254 -3.781 6.118 -3.486 1 255 ATOM O O . ALA A 0 54 . 54 ALA A O 71.43 1.0 ? -1 -1 False -1 0 . A54 -1 False 255 -3.786 4.893 -3.52 1 256 ATOM C CB . ALA A 0 54 . 54 ALA A CB 42.32 1.0 ? -1 -1 False -1 0 . A54 -1 False 256 -4.128 7.344 -1.323 1 257 ATOM N N . GLU A 0 55 . 55 GLU A N 31.44 1.0 ? -1 -1 False -1 0 . A55 -1 False 257 -4.357 6.847 -4.434 1 258 ATOM C CA . GLU A 0 55 . 55 GLU A CA 60.35 1.0 ? -1 -1 False -1 0 . A55 -1 False 258 -5.021 6.23 -5.601 1 259 ATOM C C . GLU A 0 55 . 55 GLU A C 71.42 1.0 ? -1 -1 False -1 0 . A55 -1 False 259 -4.01 5.473 -6.471 1 260 ATOM O O . GLU A 0 55 . 55 GLU A O 41.42 1.0 ? -1 -1 False -1 0 . A55 -1 False 260 -4.284 4.364 -6.93 1 261 ATOM C CB . GLU A 0 55 . 55 GLU A CB 43.34 1.0 ? -1 -1 False -1 0 . A55 -1 False 261 -5.739 7.294 -6.436 1 262 ATOM C CG . GLU A 0 55 . 55 GLU A CG 30.13 1.0 ? -1 -1 False -1 0 . A55 -1 False 262 -6.935 7.919 -5.748 1 263 ATOM C CD . GLU A 0 55 . 55 GLU A CD 40.14 1.0 ? -1 -1 False -1 0 . A55 -1 False 263 -7.599 8.984 -6.578 1 264 ATOM O OE1 . GLU A 0 55 . 55 GLU A OE1 nan 1.0 ? -1 -1 False -1 0 . A55 -1 False 264 -7.121 9.277 -7.691 1 265 ATOM O OE2 . GLU A 0 55 . 55 GLU A OE2 nan 1.0 ? -1 -1 False -1 0 . A55 -1 False 265 -8.615 9.57 -6.119 1 266 ATOM N N . GLN A 0 56 . 56 GLN A N 42.21 1.0 ? -1 -1 False -1 0 . A56 -1 False 266 -2.873 6.063 -6.684 1 267 ATOM C CA . GLN A 0 56 . 56 GLN A CA 42.03 1.0 ? -1 -1 False -1 0 . A56 -1 False 267 -1.838 5.413 -7.499 1 268 ATOM C C . GLN A 0 56 . 56 GLN A C 23.13 1.0 ? -1 -1 False -1 0 . A56 -1 False 268 -1.303 4.154 -6.811 1 269 ATOM O O . GLN A 0 56 . 56 GLN A O 2.13 1.0 ? -1 -1 False -1 0 . A56 -1 False 269 -1.125 3.118 -7.47 1 270 ATOM C CB . GLN A 0 56 . 56 GLN A CB 52.33 1.0 ? -1 -1 False -1 0 . A56 -1 False 270 -0.686 6.39 -7.771 1 271 ATOM C CG . GLN A 0 56 . 56 GLN A CG 31.24 1.0 ? -1 -1 False -1 0 . A56 -1 False 271 -1.052 7.523 -8.7 1 272 ATOM C CD . GLN A 0 56 . 56 GLN A CD 75.33 1.0 ? -1 -1 False -1 0 . A56 -1 False 272 0.105 8.48 -8.964 1 273 ATOM O OE1 . GLN A 0 56 . 56 GLN A OE1 60.04 1.0 ? -1 -1 False -1 0 . A56 -1 False 273 1.248 8.05 -9.081 1 274 ATOM N NE2 . GLN A 0 56 . 56 GLN A NE2 nan 1.0 ? -1 -1 False -1 0 . A56 -1 False 274 -0.188 9.749 -9.023 1 275 ATOM N N . LEU A 0 57 . 57 LEU A N 70.34 1.0 ? -1 -1 False -1 0 . A57 -1 False 275 -1.067 4.264 -5.519 1 276 ATOM C CA . LEU A 0 57 . 57 LEU A CA 20.22 1.0 ? -1 -1 False -1 0 . A57 -1 False 276 -0.557 3.107 -4.772 1 277 ATOM C C . LEU A 0 57 . 57 LEU A C 20.22 1.0 ? -1 -1 False -1 0 . A57 -1 False 277 -1.592 1.984 -4.703 1 278 ATOM O O . LEU A 0 57 . 57 LEU A O 13.12 1.0 ? -1 -1 False -1 0 . A57 -1 False 278 -1.231 0.792 -4.803 1 279 ATOM C CB . LEU A 0 57 . 57 LEU A CB 64.33 1.0 ? -1 -1 False -1 0 . A57 -1 False 279 -0.129 3.536 -3.366 1 280 ATOM C CG . LEU A 0 57 . 57 LEU A CG 71.41 1.0 ? -1 -1 False -1 0 . A57 -1 False 280 1.133 4.406 -3.307 1 281 ATOM C CD1 . LEU A 0 57 . 57 LEU A CD1 63.45 1.0 ? -1 -1 False -1 0 . A57 -1 False 281 1.269 5.05 -1.921 1 282 ATOM C CD2 . LEU A 0 57 . 57 LEU A CD2 42.42 1.0 ? -1 -1 False -1 0 . A57 -1 False 282 2.353 3.571 -3.625 1 283 ATOM N N . ASN A 0 58 . 58 ASN A N 45.14 1.0 ? -1 -1 False -1 0 . A58 -1 False 283 -2.876 2.306 -4.554 1 284 ATOM C CA . ASN A 0 58 . 58 ASN A CA 52.34 1.0 ? -1 -1 False -1 0 . A58 -1 False 284 -3.946 1.309 -4.518 1 285 ATOM C C . ASN A 0 58 . 58 ASN A C 73.44 1.0 ? -1 -1 False -1 0 . A58 -1 False 285 -4.011 0.558 -5.846 1 286 ATOM O O . ASN A 0 58 . 58 ASN A O 32.03 1.0 ? -1 -1 False -1 0 . A58 -1 False 286 -4.147 -0.663 -5.866 1 287 ATOM C CB . ASN A 0 58 . 58 ASN A CB 14.25 1.0 ? -1 -1 False -1 0 . A58 -1 False 287 -5.274 1.969 -4.203 1 288 ATOM C CG . ASN A 0 58 . 58 ASN A CG nan 1.0 ? -1 -1 False -1 0 . A58 -1 False 288 -6.397 0.96 -4.005 1 289 ATOM O OD1 . ASN A 0 58 . 58 ASN A OD1 nan 1.0 ? -1 -1 False -1 0 . A58 -1 False 289 -6.407 0.221 -3.044 1 290 ATOM N ND2 . ASN A 0 58 . 58 ASN A ND2 nan 1.0 ? -1 -1 False -1 0 . A58 -1 False 290 -7.305 0.914 -4.953 1 291 ATOM N N . GLU A 0 59 . 59 GLU A N 44.02 1.0 ? -1 -1 False -1 0 . A59 -1 False 291 -3.937 1.3 -6.92 1 292 ATOM C CA . GLU A 0 59 . 59 GLU A CA 65.23 1.0 ? -1 -1 False -1 0 . A59 -1 False 292 -3.944 0.67 -8.258 1 293 ATOM C C . GLU A 0 59 . 59 GLU A C 61.15 1.0 ? -1 -1 False -1 0 . A59 -1 False 293 -2.694 -0.209 -8.449 1 294 ATOM O O . GLU A 0 59 . 59 GLU A O 61.2 1.0 ? -1 -1 False -1 0 . A59 -1 False 294 -2.802 -1.312 -9.01 1 295 ATOM C CB . GLU A 0 59 . 59 GLU A CB 32.32 1.0 ? -1 -1 False -1 0 . A59 -1 False 295 -4.018 1.754 -9.347 1 296 ATOM C CG . GLU A 0 59 . 59 GLU A CG 13.01 1.0 ? -1 -1 False -1 0 . A59 -1 False 296 -3.968 1.209 -10.778 1 297 ATOM C CD . GLU A 0 59 . 59 GLU A CD 51.33 1.0 ? -1 -1 False -1 0 . A59 -1 False 297 -5.145 0.318 -11.129 1 298 ATOM O OE1 . GLU A 0 59 . 59 GLU A OE1 nan 1.0 ? -1 -1 False -1 0 . A59 -1 False 298 -6.229 0.49 -10.495 1 299 ATOM O OE2 . GLU A 0 59 . 59 GLU A OE2 nan 1.0 ? -1 -1 False -1 0 . A59 -1 False 299 -5.023 -0.487 -12.086 1 300 ATOM N N . LEU A 0 60 . 60 LEU A N 41.04 1.0 ? -1 -1 False -1 0 . A60 -1 False 300 -1.554 0.244 -7.992 1 301 ATOM C CA . LEU A 0 60 . 60 LEU A CA 33.4 1.0 ? -1 -1 False -1 0 . A60 -1 False 301 -0.319 -0.542 -8.089 1 302 ATOM C C . LEU A 0 60 . 60 LEU A C 53.34 1.0 ? -1 -1 False -1 0 . A60 -1 False 302 -0.422 -1.831 -7.274 1 303 ATOM O O . LEU A 0 60 . 60 LEU A O 14.14 1.0 ? -1 -1 False -1 0 . A60 -1 False 303 -0.054 -2.915 -7.762 1 304 ATOM C CB . LEU A 0 60 . 60 LEU A CB 65.21 1.0 ? -1 -1 False -1 0 . A60 -1 False 304 0.877 0.293 -7.618 1 305 ATOM C CG . LEU A 0 60 . 60 LEU A CG 10.23 1.0 ? -1 -1 False -1 0 . A60 -1 False 305 2.239 -0.432 -7.591 1 306 ATOM C CD1 . LEU A 0 60 . 60 LEU A CD1 nan 1.0 ? -1 -1 False -1 0 . A60 -1 False 306 2.591 -0.962 -8.958 1 307 ATOM C CD2 . LEU A 0 60 . 60 LEU A CD2 nan 1.0 ? -1 -1 False -1 0 . A60 -1 False 307 3.314 0.493 -7.039 1 308 ATOM N N . ALA A 0 61 . 61 ALA A N 10.32 1.0 ? -1 -1 False -1 0 . A61 -1 False 308 -0.921 -1.738 -6.019 1 309 ATOM C CA . ALA A 0 61 . 61 ALA A CA 72.3 1.0 ? -1 -1 False -1 0 . A61 -1 False 309 -1.067 -2.91 -5.164 1 310 ATOM C C . ALA A 0 61 . 61 ALA A C 41.42 1.0 ? -1 -1 False -1 0 . A61 -1 False 310 -2.0 -3.931 -5.804 1 311 ATOM O O . ALA A 0 61 . 61 ALA A O 33.51 1.0 ? -1 -1 False -1 0 . A61 -1 False 311 -1.722 -5.137 -5.78 1 312 ATOM C CB . ALA A 0 61 . 61 ALA A CB 30.0 1.0 ? -1 -1 False -1 0 . A61 -1 False 312 -1.568 -2.485 -3.797 1 313 ATOM N N . ASP A 0 62 . 62 ASP A N 4.12 1.0 ? -1 -1 False -1 0 . A62 -1 False 313 -3.118 -3.476 -6.39 1 314 ATOM C CA . ASP A 0 62 . 62 ASP A CA 33.23 1.0 ? -1 -1 False -1 0 . A62 -1 False 314 -4.075 -4.365 -7.064 1 315 ATOM C C . ASP A 0 62 . 62 ASP A C 1.24 1.0 ? -1 -1 False -1 0 . A62 -1 False 315 -3.42 -5.044 -8.265 1 316 ATOM O O . ASP A 0 62 . 62 ASP A O 32.32 1.0 ? -1 -1 False -1 0 . A62 -1 False 316 -3.596 -6.259 -8.48 1 317 ATOM C CB . ASP A 0 62 . 62 ASP A CB 15.01 1.0 ? -1 -1 False -1 0 . A62 -1 False 317 -5.315 -3.589 -7.506 1 318 ATOM C CG . ASP A 0 62 . 62 ASP A CG 52.35 1.0 ? -1 -1 False -1 0 . A62 -1 False 318 -6.379 -4.497 -8.119 1 319 ATOM O OD1 . ASP A 0 62 . 62 ASP A OD1 nan 1.0 ? -1 -1 False -1 0 . A62 -1 False 319 -6.965 -5.302 -7.37 1 320 ATOM O OD2 . ASP A 0 62 . 62 ASP A OD2 nan 1.0 ? -1 -1 False -1 0 . A62 -1 False 320 -6.594 -4.384 -9.33 1 321 ATOM N N . ARG A 0 63 . 63 ARG A N 4.41 1.0 ? -1 -1 False -1 0 . A63 -1 False 321 -2.652 -4.282 -9.043 1 322 ATOM C CA . ARG A 0 63 . 63 ARG A CA 2.54 1.0 ? -1 -1 False -1 0 . A63 -1 False 322 -1.953 -4.841 -10.201 1 323 ATOM C C . ARG A 0 63 . 63 ARG A C 23.41 1.0 ? -1 -1 False -1 0 . A63 -1 False 323 -0.952 -5.915 -9.773 1 324 ATOM O O . ARG A 0 63 . 63 ARG A O 2.13 1.0 ? -1 -1 False -1 0 . A63 -1 False 324 -0.864 -6.97 -10.418 1 325 ATOM C CB . ARG A 0 63 . 63 ARG A CB 12.44 1.0 ? -1 -1 False -1 0 . A63 -1 False 325 -1.255 -3.723 -10.982 1 326 ATOM C CG . ARG A 0 63 . 63 ARG A CG 32.2 1.0 ? -1 -1 False -1 0 . A63 -1 False 326 -0.479 -4.182 -12.203 1 327 ATOM C CD . ARG A 0 63 . 63 ARG A CD 5.32 1.0 ? -1 -1 False -1 0 . A63 -1 False 327 -1.365 -4.895 -13.228 1 328 ATOM N NE . ARG A 0 63 . 63 ARG A NE 71.53 1.0 ? -1 -1 False -1 0 . A63 -1 False 328 -0.635 -5.227 -14.439 1 329 ATOM C CZ . ARG A 0 63 . 63 ARG A CZ 14.02 1.0 ? -1 -1 False -1 0 . A63 -1 False 329 -0.918 -6.287 -15.201 1 330 ATOM N NH1 . ARG A 0 63 . 63 ARG A NH1 72.33 1.0 ? -1 -1 False -1 0 . A63 -1 False 330 -1.891 -7.136 -14.927 1 331 ATOM N NH2 . ARG A 0 63 . 63 ARG A NH2 35.2 1.0 +1 -1 -1 False -1 0 . A63 -1 False 331 -0.225 -6.511 -16.294 1 332 ATOM N N . ILE A 0 64 . 64 ILE A N 4.31 1.0 ? -1 -1 False -1 0 . A64 -1 False 332 -0.203 -5.681 -8.714 1 333 ATOM C CA . ILE A 0 64 . 64 ILE A CA 2.33 1.0 ? -1 -1 False -1 0 . A64 -1 False 333 0.759 -6.663 -8.199 1 334 ATOM C C . ILE A 0 64 . 64 ILE A C 3.42 1.0 ? -1 -1 False -1 0 . A64 -1 False 334 0.027 -7.932 -7.769 1 335 ATOM O O . ILE A 0 64 . 64 ILE A O 11.24 1.0 ? -1 -1 False -1 0 . A64 -1 False 335 0.439 -9.045 -8.14 1 336 ATOM C CB . ILE A 0 64 . 64 ILE A CB 20.54 1.0 ? -1 -1 False -1 0 . A64 -1 False 336 1.584 -6.069 -7.041 1 337 ATOM C CG1 . ILE A 0 64 . 64 ILE A CG1 nan 1.0 ? -1 -1 False -1 0 . A64 -1 False 337 2.546 -4.993 -7.569 1 338 ATOM C CG2 . ILE A 0 64 . 64 ILE A CG2 nan 1.0 ? -1 -1 False -1 0 . A64 -1 False 338 2.361 -7.173 -6.324 1 339 ATOM C CD1 . ILE A 0 64 . 64 ILE A CD1 4.52 1.0 ? -1 -1 False -1 0 . A64 -1 False 339 3.21 -4.202 -6.451 1 340 ATOM N N . ALA A 0 65 . 65 ALA A N 22.02 1.0 ? -1 -1 False -1 0 . A65 -1 False 340 -1.048 -7.776 -7.006 1 341 ATOM C CA . ALA A 0 65 . 65 ALA A CA 42.2 1.0 ? -1 -1 False -1 0 . A65 -1 False 341 -1.819 -8.924 -6.55 1 342 ATOM C C . ALA A 0 65 . 65 ALA A C 22.03 1.0 ? -1 -1 False -1 0 . A65 -1 False 342 -2.32 -9.759 -7.722 1 343 ATOM O O . ALA A 0 65 . 65 ALA A O 30.4 1.0 ? -1 -1 False -1 0 . A65 -1 False 343 -2.241 -10.984 -7.688 1 344 ATOM C CB . ALA A 0 65 . 65 ALA A CB 44.44 1.0 ? -1 -1 False -1 0 . A65 -1 False 344 -2.971 -8.453 -5.69 1 345 ATOM N N . LYS A 0 66 . 66 LYS A N 64.34 1.0 ? -1 -1 False -1 0 . A66 -1 False 345 -2.847 -9.117 -8.765 1 346 ATOM C CA . LYS A 0 66 . 66 LYS A CA 60.33 1.0 ? -1 -1 False -1 0 . A66 -1 False 346 -3.345 -9.82 -9.946 1 347 ATOM C C . LYS A 0 66 . 66 LYS A C 44.21 1.0 ? -1 -1 False -1 0 . A66 -1 False 347 -2.208 -10.523 -10.689 1 348 ATOM O O . LYS A 0 66 . 66 LYS A O 54.15 1.0 ? -1 -1 False -1 0 . A66 -1 False 348 -2.388 -11.637 -11.148 1 349 ATOM C CB . LYS A 0 66 . 66 LYS A CB 34.21 1.0 ? -1 -1 False -1 0 . A66 -1 False 349 -4.073 -8.858 -10.894 1 350 ATOM C CG . LYS A 0 66 . 66 LYS A CG 55.5 1.0 ? -1 -1 False -1 0 . A66 -1 False 350 -5.357 -8.248 -10.313 1 351 ATOM C CD . LYS A 0 66 . 66 LYS A CD 74.04 1.0 ? -1 -1 False -1 0 . A66 -1 False 351 -6.373 -9.339 -10.019 1 352 ATOM C CE . LYS A 0 66 . 66 LYS A CE 45.11 1.0 ? -1 -1 False -1 0 . A66 -1 False 352 -7.779 -8.766 -9.587 1 353 ATOM N NZ . LYS A 0 66 . 66 LYS A NZ 31.51 1.0 +1 -1 -1 False -1 0 . A66 -1 False 353 -7.642 -7.984 -8.325 1 354 ATOM N N . THR A 0 67 . 67 THR A N 12.42 1.0 ? -1 -1 False -1 0 . A67 -1 False 354 -1.09 -9.927 -10.819 1 355 ATOM C CA . THR A 0 67 . 67 THR A CA 51.44 1.0 ? -1 -1 False -1 0 . A67 -1 False 355 0.072 -10.503 -11.532 1 356 ATOM C C . THR A 0 67 . 67 THR A C 65.43 1.0 ? -1 -1 False -1 0 . A67 -1 False 356 0.589 -11.773 -10.844 1 357 ATOM O O . THR A 0 67 . 67 THR A O 11.44 1.0 ? -1 -1 False -1 0 . A67 -1 False 357 0.951 -12.75 -11.53 1 358 ATOM C CB . THR A 0 67 . 67 THR A CB 35.22 1.0 ? -1 -1 False -1 0 . A67 -1 False 358 1.209 -9.463 -11.638 1 359 ATOM O OG1 . THR A 0 67 . 67 THR A OG1 nan 1.0 ? -1 -1 False -1 0 . A67 -1 False 359 0.745 -8.345 -12.406 1 360 ATOM C CG2 . THR A 0 67 . 67 THR A CG2 nan 1.0 ? -1 -1 False -1 0 . A67 -1 False 360 2.425 -10.071 -12.338 1 361 ATOM N N . TYR A 0 68 . 68 TYR A N 3.33 1.0 ? -1 -1 False -1 0 . A68 -1 False 361 0.578 -11.741 -9.539 1 362 ATOM C CA . TYR A 0 68 . 68 TYR A CA 40.02 1.0 ? -1 -1 False -1 0 . A68 -1 False 362 1.196 -12.834 -8.777 1 363 ATOM C C . TYR A 0 68 . 68 TYR A C 42.13 1.0 ? -1 -1 False -1 0 . A68 -1 False 363 0.185 -13.772 -8.128 1 364 ATOM O O . TYR A 0 68 . 68 TYR A O 4.35 1.0 ? -1 -1 False -1 0 . A68 -1 False 364 0.581 -14.67 -7.38 1 365 ATOM C CB . TYR A 0 68 . 68 TYR A CB 74.25 1.0 ? -1 -1 False -1 0 . A68 -1 False 365 2.163 -12.268 -7.732 1 366 ATOM C CG . TYR A 0 68 . 68 TYR A CG 51.15 1.0 ? -1 -1 False -1 0 . A68 -1 False 366 3.374 -11.619 -8.355 1 367 ATOM C CD1 . TYR A 0 68 . 68 TYR A CD1 22.05 1.0 ? -1 -1 False -1 0 . A68 -1 False 367 4.399 -12.395 -8.886 1 368 ATOM C CD2 . TYR A 0 68 . 68 TYR A CD2 44.23 1.0 ? -1 -1 False -1 0 . A68 -1 False 368 3.491 -10.217 -8.42 1 369 ATOM C CE1 . TYR A 0 68 . 68 TYR A CE1 24.23 1.0 ? -1 -1 False -1 0 . A68 -1 False 369 5.493 -11.79 -9.47 1 370 ATOM C CE2 . TYR A 0 68 . 68 TYR A CE2 24.13 1.0 ? -1 -1 False -1 0 . A68 -1 False 370 4.594 -9.631 -9.013 1 371 ATOM C CZ . TYR A 0 68 . 68 TYR A CZ 12.24 1.0 ? -1 -1 False -1 0 . A68 -1 False 371 5.591 -10.413 -9.544 1 372 ATOM O OH . TYR A 0 68 . 68 TYR A OH nan 1.0 ? -1 -1 False -1 0 . A68 -1 False 372 6.704 -9.827 -10.125 1 373 ATOM N N . ASN A 0 69 . 69 ASN A N 14.0 1.0 ? -1 -1 False -1 0 . A69 -1 False 373 -1.056 -13.602 -8.441 1 374 ATOM C CA . ASN A 0 69 . 69 ASN A CA 45.02 1.0 ? -1 -1 False -1 0 . A69 -1 False 374 -2.145 -14.418 -7.872 1 375 ATOM C C . ASN A 0 69 . 69 ASN A C 14.14 1.0 ? -1 -1 False -1 0 . A69 -1 False 375 -2.078 -14.466 -6.339 1 376 ATOM O O . ASN A 0 69 . 69 ASN A O 15.35 1.0 ? -1 -1 False -1 0 . A69 -1 False 376 -2.032 -15.526 -5.724 1 377 ATOM C CB . ASN A 0 69 . 69 ASN A CB 0.14 1.0 ? -1 -1 False -1 0 . A69 -1 False 377 -2.138 -15.824 -8.47 1 378 ATOM C CG . ASN A 0 69 . 69 ASN A CG 71.55 1.0 ? -1 -1 False -1 0 . A69 -1 False 378 -3.444 -16.566 -8.209 1 379 ATOM O OD1 . ASN A 0 69 . 69 ASN A OD1 35.42 1.0 ? -1 -1 False -1 0 . A69 -1 False 379 -4.528 -15.931 -8.12 1 380 ATOM N ND2 . ASN A 0 69 . 69 ASN A ND2 62.03 1.0 ? -1 -1 False -1 0 . A69 -1 False 380 -3.385 -17.875 -8.047 1 381 ATOM N N . ILE A 0 70 . 70 ILE A N 51.44 1.0 ? -1 -1 False -1 0 . A70 -1 False 381 -2.103 -13.289 -5.769 1 382 ATOM C CA . ILE A 0 70 . 70 ILE A CA 65.15 1.0 ? -1 -1 False -1 0 . A70 -1 False 382 -2.056 -13.168 -4.304 1 383 ATOM C C . ILE A 0 70 . 70 ILE A C 31.23 1.0 ? -1 -1 False -1 0 . A70 -1 False 383 -3.125 -12.186 -3.823 1 384 ATOM O O . ILE A 0 70 . 70 ILE A O 52.42 1.0 ? -1 -1 False -1 0 . A70 -1 False 384 -3.667 -11.4 -4.629 1 385 ATOM C CB . ILE A 0 70 . 70 ILE A CB 43.11 1.0 ? -1 -1 False -1 0 . A70 -1 False 385 -0.65 -12.75 -3.801 1 386 ATOM C CG1 . ILE A 0 70 . 70 ILE A CG1 61.24 1.0 ? -1 -1 False -1 0 . A70 -1 False 386 -0.259 -11.361 -4.342 1 387 ATOM C CG2 . ILE A 0 70 . 70 ILE A CG2 30.34 1.0 ? -1 -1 False -1 0 . A70 -1 False 387 0.395 -13.812 -4.161 1 388 ATOM C CD1 . ILE A 0 70 . 70 ILE A CD1 51.11 1.0 ? -1 -1 False -1 0 . A70 -1 False 388 1.01 -10.814 -3.769 1 389 ATOM N N . SER A 0 71 . 71 SER A N 22.03 1.0 ? -1 -1 False -1 0 . A71 -1 False 389 -3.409 -12.274 -2.471 1 390 ATOM C CA . SER A 0 71 . 71 SER A CA 31.14 1.0 ? -1 -1 False -1 0 . A71 -1 False 390 -4.386 -11.391 -1.848 1 391 ATOM C C . SER A 0 71 . 71 SER A C 45.13 1.0 ? -1 -1 False -1 0 . A71 -1 False 391 -3.731 -10.082 -1.457 1 392 ATOM O O . SER A 0 71 . 71 SER A O 64.41 1.0 ? -1 -1 False -1 0 . A71 -1 False 392 -2.569 -10.043 -1.052 1 393 ATOM C CB . SER A 0 71 . 71 SER A CB 75.41 1.0 ? -1 -1 False -1 0 . A71 -1 False 393 -5.003 -12.05 -0.618 1 394 ATOM O OG . SER A 0 71 . 71 SER A OG nan 1.0 ? -1 -1 False -1 0 . A71 -1 False 394 -5.704 -13.217 -0.974 1 395 ATOM N N . VAL A 0 72 . 72 VAL A N 71.31 1.0 ? -1 -1 False -1 0 . A72 -1 False 395 -4.516 -9.004 -1.551 1 396 ATOM C CA . VAL A 0 72 . 72 VAL A CA 21.44 1.0 ? -1 -1 False -1 0 . A72 -1 False 396 -4.055 -7.686 -1.15 1 397 ATOM C C . VAL A 0 72 . 72 VAL A C 31.25 1.0 ? -1 -1 False -1 0 . A72 -1 False 397 -5.188 -6.944 -0.462 1 398 ATOM O O . VAL A 0 72 . 72 VAL A O 73.2 1.0 ? -1 -1 False -1 0 . A72 -1 False 398 -6.369 -7.164 -0.767 1 399 ATOM C CB . VAL A 0 72 . 72 VAL A CB 14.11 1.0 ? -1 -1 False -1 0 . A72 -1 False 399 -3.52 -6.9 -2.371 1 400 ATOM C CG1 . VAL A 0 72 . 72 VAL A CG1 73.25 1.0 ? -1 -1 False -1 0 . A72 -1 False 400 -4.648 -6.514 -3.328 1 401 ATOM C CG2 . VAL A 0 72 . 72 VAL A CG2 13.24 1.0 ? -1 -1 False -1 0 . A72 -1 False 401 -2.746 -5.684 -1.922 1 402 ATOM N N . SER A 0 73 . 73 SER A N 12.25 1.0 ? -1 -1 False -1 0 . A73 -1 False 402 -4.822 -6.083 0.491 1 403 ATOM C CA . SER A 0 73 . 73 SER A CA 43.31 1.0 ? -1 -1 False -1 0 . A73 -1 False 403 -5.779 -5.184 1.126 1 404 ATOM C C . SER A 0 73 . 73 SER A C 42.41 1.0 ? -1 -1 False -1 0 . A73 -1 False 404 -5.115 -3.846 1.389 1 405 ATOM O O . SER A 0 73 . 73 SER A O 10.03 1.0 ? -1 -1 False -1 0 . A73 -1 False 405 -3.894 -3.778 1.587 1 406 ATOM C CB . SER A 0 73 . 73 SER A CB 12.11 1.0 ? -1 -1 False -1 0 . A73 -1 False 406 -6.331 -5.777 2.424 1 407 ATOM O OG . SER A 0 73 . 73 SER A OG nan 1.0 ? -1 -1 False -1 0 . A73 -1 False 407 -5.335 -5.902 3.401 1 408 ATOM N N . THR A 0 74 . 74 THR A N 14.22 1.0 ? -1 -1 False -1 0 . A74 -1 False 408 -5.904 -2.807 1.402 1 409 ATOM C CA . THR A 0 74 . 74 THR A CA 2.41 1.0 ? -1 -1 False -1 0 . A74 -1 False 409 -5.411 -1.449 1.674 1 410 ATOM C C . THR A 0 74 . 74 THR A C 31.32 1.0 ? -1 -1 False -1 0 . A74 -1 False 410 -6.275 -0.761 2.739 1 411 ATOM O O . THR A 0 74 . 74 THR A O 24.33 1.0 ? -1 -1 False -1 0 . A74 -1 False 411 -7.481 -1.005 2.812 1 412 ATOM C CB . THR A 0 74 . 74 THR A CB 71.53 1.0 ? -1 -1 False -1 0 . A74 -1 False 412 -5.378 -0.58 0.405 1 413 ATOM O OG1 . THR A 0 74 . 74 THR A OG1 nan 1.0 ? -1 -1 False -1 0 . A74 -1 False 413 -6.7 -0.385 -0.093 1 414 ATOM C CG2 . THR A 0 74 . 74 THR A CG2 nan 1.0 ? -1 -1 False -1 0 . A74 -1 False 414 -4.508 -1.227 -0.689 1 415 ATOM N N . THR A 0 75 . 75 THR A N 74.53 1.0 ? -1 -1 False -1 0 . A75 -1 False 415 -5.614 0.085 3.54 1 416 ATOM C CA . THR A 0 75 . 75 THR A CA 61.31 1.0 ? -1 -1 False -1 0 . A75 -1 False 416 -6.288 0.9 4.56 1 417 ATOM C C . THR A 0 75 . 75 THR A C 42.52 1.0 ? -1 -1 False -1 0 . A75 -1 False 417 -5.721 2.307 4.496 1 418 ATOM O O . THR A 0 75 . 75 THR A O 23.22 1.0 ? -1 -1 False -1 0 . A75 -1 False 418 -4.511 2.492 4.495 1 419 ATOM C CB . THR A 0 75 . 75 THR A CB 60.05 1.0 ? -1 -1 False -1 0 . A75 -1 False 419 -6.083 0.317 5.957 1 420 ATOM O OG1 . THR A 0 75 . 75 THR A OG1 54.01 1.0 ? -1 -1 False -1 0 . A75 -1 False 420 -6.632 -0.994 6.015 1 421 ATOM C CG2 . THR A 0 75 . 75 THR A CG2 40.25 1.0 ? -1 -1 False -1 0 . A75 -1 False 421 -6.754 1.181 7.031 1 422 ATOM N N . ILE A 0 76 . 76 ILE A N 44.14 1.0 ? -1 -1 False -1 0 . A76 -1 False 422 -6.579 3.347 4.452 1 423 ATOM C CA . ILE A 0 76 . 76 ILE A CA 43.11 1.0 ? -1 -1 False -1 0 . A76 -1 False 423 -6.208 4.753 4.449 1 424 ATOM C C . ILE A 0 76 . 76 ILE A C 4.14 1.0 ? -1 -1 False -1 0 . A76 -1 False 424 -6.515 5.327 5.826 1 425 ATOM O O . ILE A 0 76 . 76 ILE A O 35.03 1.0 ? -1 -1 False -1 0 . A76 -1 False 425 -7.673 5.261 6.295 1 426 ATOM C CB . ILE A 0 76 . 76 ILE A CB 23.03 1.0 ? -1 -1 False -1 0 . A76 -1 False 426 -6.946 5.539 3.341 1 427 ATOM C CG1 . ILE A 0 76 . 76 ILE A CG1 24.4 1.0 ? -1 -1 False -1 0 . A76 -1 False 427 -6.699 4.908 1.949 1 428 ATOM C CG2 . ILE A 0 76 . 76 ILE A CG2 10.3 1.0 ? -1 -1 False -1 0 . A76 -1 False 428 -6.538 7.019 3.365 1 429 ATOM C CD1 . ILE A 0 76 . 76 ILE A CD1 40.22 1.0 ? -1 -1 False -1 0 . A76 -1 False 429 -5.242 4.951 1.539 1 430 ATOM N N . ARG A 0 77 . 77 ARG A N 44.01 1.0 ? -1 -1 False -1 0 . A77 -1 False 430 -5.502 5.87 6.427 1 431 ATOM C CA . ARG A 0 77 . 77 ARG A CA 12.33 1.0 ? -1 -1 False -1 0 . A77 -1 False 431 -5.659 6.563 7.706 1 432 ATOM C C . ARG A 0 77 . 77 ARG A C 61.12 1.0 ? -1 -1 False -1 0 . A77 -1 False 432 -5.67 8.067 7.424 1 433 ATOM O O . ARG A 0 77 . 77 ARG A O 31.51 1.0 ? -1 -1 False -1 0 . A77 -1 False 433 -4.61 8.663 7.189 1 434 ATOM C CB . ARG A 0 77 . 77 ARG A CB 61.42 1.0 ? -1 -1 False -1 0 . A77 -1 False 434 -4.522 6.189 8.663 1 435 ATOM C CG . ARG A 0 77 . 77 ARG A CG 13.31 1.0 ? -1 -1 False -1 0 . A77 -1 False 435 -4.414 4.668 8.946 1 436 ATOM C CD . ARG A 0 77 . 77 ARG A CD 44.32 1.0 ? -1 -1 False -1 0 . A77 -1 False 436 -5.611 4.131 9.767 1 437 ATOM N NE . ARG A 0 77 . 77 ARG A NE 2.14 1.0 ? -1 -1 False -1 0 . A77 -1 False 437 -5.644 4.747 11.085 1 438 ATOM C CZ . ARG A 0 77 . 77 ARG A CZ 23.42 1.0 ? -1 -1 False -1 0 . A77 -1 False 438 -6.641 4.571 11.905 1 439 ATOM N NH1 . ARG A 0 77 . 77 ARG A NH1 72.52 1.0 ? -1 -1 False -1 0 . A77 -1 False 439 -7.73 3.829 11.593 1 440 ATOM N NH2 . ARG A 0 77 . 77 ARG A NH2 4.44 1.0 +1 -1 -1 False -1 0 . A77 -1 False 440 -6.568 5.157 13.097 1 441 ATOM N N . HIS A 0 78 . 78 HIS A N 50.44 1.0 ? -1 -1 False -1 0 . A78 -1 False 441 -6.873 8.707 7.42 1 442 ATOM C CA . HIS A 0 78 . 78 HIS A CA 72.22 1.0 ? -1 -1 False -1 0 . A78 -1 False 442 -7.056 10.142 7.13 1 443 ATOM C C . HIS A 0 78 . 78 HIS A C 3.21 1.0 ? -1 -1 False -1 0 . A78 -1 False 443 -6.672 11.006 8.336 1 444 ATOM O O . HIS A 0 78 . 78 HIS A O 41.33 1.0 ? -1 -1 False -1 0 . A78 -1 False 444 -6.832 10.596 9.503 1 445 ATOM C CB . HIS A 0 78 . 78 HIS A CB 71.24 1.0 ? -1 -1 False -1 0 . A78 -1 False 445 -8.511 10.428 6.732 1 446 ATOM C CG . HIS A 0 78 . 78 HIS A CG 15.42 1.0 ? -1 -1 False -1 0 . A78 -1 False 446 -8.931 9.793 5.44 1 447 ATOM N ND1 . HIS A 0 78 . 78 HIS A ND1 nan 1.0 +1 -1 -1 False -1 0 . A78 -1 False 447 -8.628 10.312 4.2 1 448 ATOM C CD2 . HIS A 0 78 . 78 HIS A CD2 63.21 1.0 ? -1 -1 False -1 0 . A78 -1 False 448 -9.614 8.628 5.216 1 449 ATOM C CE1 . HIS A 0 78 . 78 HIS A CE1 nan 1.0 ? -1 -1 False -1 0 . A78 -1 False 449 -9.097 9.529 3.263 1 450 ATOM N NE2 . HIS A 0 78 . 78 HIS A NE2 nan 1.0 ? -1 -1 False -1 0 . A78 -1 False 450 -9.712 8.501 3.829 1 451 ATOM N N . HIS A 0 79 . 79 HIS A N 75.52 1.0 ? -1 -1 False -1 0 . A79 -1 False 451 -6.148 12.237 8.102 1 452 ATOM C CA . HIS A 0 79 . 79 HIS A CA 41.24 1.0 ? -1 -1 False -1 0 . A79 -1 False 452 -5.866 13.209 9.138 1 453 ATOM C C . HIS A 0 79 . 79 HIS A C 64.14 1.0 ? -1 -1 False -1 0 . A79 -1 False 453 -7.184 13.702 9.702 1 454 ATOM O O . HIS A 0 79 . 79 HIS A O 4.01 1.0 ? -1 -1 False -1 0 . A79 -1 False 454 -7.37 13.807 10.895 1 455 ATOM C CB . HIS A 0 79 . 79 HIS A CB 75.54 1.0 ? -1 -1 False -1 0 . A79 -1 False 455 -5.031 14.366 8.564 1 456 ATOM C CG . HIS A 0 79 . 79 HIS A CG 53.25 1.0 ? -1 -1 False -1 0 . A79 -1 False 456 -4.645 15.377 9.584 1 457 ATOM N ND1 . HIS A 0 79 . 79 HIS A ND1 nan 1.0 +1 -1 -1 False -1 0 . A79 -1 False 457 -3.581 15.211 10.446 1 458 ATOM C CD2 . HIS A 0 79 . 79 HIS A CD2 nan 1.0 ? -1 -1 False -1 0 . A79 -1 False 458 -5.172 16.588 9.89 1 459 ATOM C CE1 . HIS A 0 79 . 79 HIS A CE1 nan 1.0 ? -1 -1 False -1 0 . A79 -1 False 459 -3.502 16.256 11.218 1 460 ATOM N NE2 . HIS A 0 79 . 79 HIS A NE2 nan 1.0 ? -1 -1 False -1 0 . A79 -1 False 460 -4.459 17.115 10.895 1 461 # _cell.length_a 1.0 _cell.length_b 1.0 _cell.length_c 1.0 _cell.angle_alpha 90.0 _cell.angle_beta 90.0 _cell.angle_gamma 90.0 # loop_ _condition_InternalCoordinate_1_atom.idx0 _condition_InternalCoordinate_1_atom.val0 _condition_InternalCoordinate_1_atom.val1 _condition_InternalCoordinate_1_atom.val2 0 nan nan nan 1 nan nan nan 2 nan nan nan 3 nan nan nan 4 nan nan nan 5 nan nan nan 6 nan nan nan 7 nan nan nan 8 nan nan nan 9 nan nan nan 10 nan nan nan 11 nan nan nan 12 nan nan nan 13 nan nan nan 14 nan nan nan 15 nan nan nan 16 nan nan nan 17 nan nan nan 18 nan nan nan 19 nan nan nan 20 nan nan nan 21 nan nan nan 22 nan nan nan 23 nan nan nan 24 nan nan nan 25 nan nan nan 26 nan nan nan 27 nan nan nan 28 nan nan nan 29 nan nan nan 30 nan nan nan 31 nan nan nan 32 nan nan nan 33 nan nan nan 34 nan nan nan 35 nan nan nan 36 nan nan nan 37 nan nan nan 38 nan nan nan 39 nan nan nan 40 nan nan nan 41 nan nan nan 42 nan nan nan 43 nan nan nan 44 nan nan nan 45 nan nan nan 46 nan nan nan 47 nan nan nan 48 nan nan nan 49 nan nan nan 50 nan nan nan 51 nan nan nan 52 nan nan nan 53 nan nan nan 54 nan nan nan 55 nan nan nan 56 nan nan nan 57 nan nan nan 58 nan nan nan 59 nan nan nan 60 nan nan nan 61 nan nan nan 62 nan nan nan 63 nan nan nan 64 nan nan nan 65 nan nan nan 66 nan nan nan 67 nan nan nan 68 nan nan nan 69 nan nan nan 70 nan nan nan 71 nan nan nan 72 nan nan nan 73 nan nan nan 74 nan nan nan 75 nan nan nan 76 nan nan nan 77 nan nan nan 78 nan nan nan 79 nan nan nan 80 nan nan nan 81 nan nan nan 82 nan nan nan 83 nan nan nan 84 nan nan nan 85 nan nan nan 86 nan nan nan 87 nan nan nan 88 nan nan nan 89 nan nan nan 90 nan nan nan 91 nan nan nan 92 nan nan nan 93 nan nan nan 94 nan nan nan 95 nan nan nan 96 nan nan nan 97 nan nan nan 98 nan nan nan 99 nan nan nan 100 nan nan nan 101 nan nan nan 102 nan nan nan 103 nan nan nan 104 nan nan nan 105 nan nan nan 106 nan nan nan 107 nan nan nan 108 nan nan nan 109 nan nan nan 110 nan nan nan 111 nan nan nan 112 nan nan nan 113 nan nan nan 114 nan nan nan 115 nan nan nan 116 nan nan nan 117 nan nan nan 118 nan nan nan 119 nan nan nan 120 nan nan nan 121 nan nan nan 122 nan nan nan 123 nan nan nan 124 nan nan nan 125 nan nan nan 126 nan nan nan 127 nan nan nan 128 nan nan nan 129 nan nan nan 130 nan nan nan 131 nan nan nan 132 nan nan nan 133 nan nan nan 134 nan nan nan 135 nan nan nan 136 nan nan nan 137 nan nan nan 138 nan nan nan 139 nan nan nan 140 nan nan nan 141 nan nan nan 142 nan nan nan 143 nan nan nan 144 nan nan nan 145 nan nan nan 146 nan nan nan 147 nan nan nan 148 nan nan nan 149 nan nan nan 150 nan nan nan 151 nan nan nan 152 nan nan nan 153 nan nan nan 154 nan nan nan 155 nan nan nan 156 nan nan nan 157 nan nan nan 158 nan nan nan 159 nan nan nan 160 nan nan nan 161 nan nan nan 162 nan nan nan 163 nan nan nan 164 nan nan nan 165 nan nan nan 166 nan nan nan 167 nan nan nan 168 nan nan nan 169 nan nan nan 170 nan nan nan 171 nan nan nan 172 nan nan nan 173 nan nan nan 174 nan nan nan 175 nan nan nan 176 nan nan nan 177 nan nan nan 178 nan nan nan 179 nan nan nan 180 nan nan nan 181 nan nan nan 182 nan nan nan 183 nan nan nan 184 nan nan nan 185 nan nan nan 186 nan nan nan 187 nan nan nan 188 nan nan nan 189 nan nan nan 190 nan nan nan 191 nan nan nan 192 nan nan nan 193 nan nan nan 194 nan nan nan 195 nan nan nan 196 nan nan nan 197 nan nan nan 198 nan nan nan 199 nan nan nan 200 nan nan nan 201 nan nan nan 202 nan nan nan 203 nan nan nan 204 nan nan nan 205 nan nan nan 206 nan nan nan 207 nan nan nan 208 nan nan nan 209 nan nan nan 210 nan nan nan 211 nan nan nan 212 nan nan nan 213 nan nan nan 214 nan nan nan 215 nan nan nan 216 nan nan nan 217 nan nan nan 218 nan nan nan 219 nan nan nan 220 nan nan nan 221 nan nan nan 222 nan nan nan 223 nan nan nan 224 nan nan nan 225 nan nan nan 226 nan nan nan 227 nan nan nan 228 nan nan nan 229 nan nan nan 230 nan nan nan 231 nan nan nan 232 nan nan nan 233 nan nan nan 234 nan nan nan 235 nan nan nan 236 nan nan nan 237 nan nan nan 238 nan nan nan 239 nan nan nan 240 nan nan nan 241 nan nan nan 242 nan nan nan 243 nan nan nan 244 nan nan nan 245 nan nan nan 246 nan nan nan 247 nan nan nan 248 nan nan nan 249 nan nan nan 250 nan nan nan 251 nan nan nan 252 nan nan nan 253 nan nan nan 254 nan nan nan 255 nan nan nan 256 nan nan nan 257 nan nan nan 258 nan nan nan 259 nan nan nan 260 nan nan nan 261 nan nan nan 262 nan nan nan 263 nan nan nan 264 nan nan nan 265 nan nan nan 266 nan nan nan 267 nan nan nan 268 nan nan nan 269 nan nan nan 270 nan nan nan 271 nan nan nan 272 nan nan nan 273 nan nan nan 274 nan nan nan 275 nan nan nan 276 nan nan nan 277 nan nan nan 278 nan nan nan 279 nan nan nan 280 nan nan nan 281 nan nan nan 282 nan nan nan 283 nan nan nan 284 nan nan nan 285 nan nan nan 286 nan nan nan 287 nan nan nan 288 nan nan nan 289 nan nan nan 290 nan nan nan 291 nan nan nan 292 nan nan nan 293 nan nan nan 294 nan nan nan 295 nan nan nan 296 nan nan nan 297 nan nan nan 298 nan nan nan 299 nan nan nan 300 nan nan nan 301 nan nan nan 302 nan nan nan 303 nan nan nan 304 nan nan nan 305 nan nan nan 306 nan nan nan 307 nan nan nan 308 nan nan nan 309 nan nan nan 310 nan nan nan 311 nan nan nan 312 nan nan nan 313 nan nan nan 314 nan nan nan 315 nan nan nan 316 nan nan nan 317 nan nan nan 318 nan nan nan 319 nan nan nan 320 nan nan nan 321 nan nan nan 322 nan nan nan 323 nan nan nan 324 nan nan nan 325 nan nan nan 326 nan nan nan 327 nan nan nan 328 nan nan nan 329 nan nan nan 330 nan nan nan 331 nan nan nan 332 nan nan nan 333 nan nan nan 334 nan nan nan 335 nan nan nan 336 nan nan nan 337 nan nan nan 338 nan nan nan 339 nan nan nan 340 nan nan nan 341 nan nan nan 342 nan nan nan 343 nan nan nan 344 nan nan nan 345 nan nan nan 346 nan nan nan 347 nan nan nan 348 nan nan nan 349 nan nan nan 350 nan nan nan 351 nan nan nan 352 nan nan nan 353 nan nan nan 354 nan nan nan 355 nan nan nan 356 nan nan nan 357 nan nan nan 358 nan nan nan 359 nan nan nan 360 nan nan nan 361 nan nan nan 362 nan nan nan 363 nan nan nan 364 nan nan nan 365 nan nan nan 366 nan nan nan 367 nan nan nan 368 nan nan nan 369 nan nan nan 370 nan nan nan 371 nan nan nan 372 nan nan nan 373 nan nan nan 374 nan nan nan 375 nan nan nan 376 nan nan nan 377 nan nan nan 378 nan nan nan 379 nan nan nan 380 nan nan nan 381 nan nan nan 382 nan nan nan 383 nan nan nan 384 nan nan nan 385 nan nan nan 386 nan nan nan 387 nan nan nan 388 nan nan nan 389 nan nan nan 390 nan nan nan 391 nan nan nan 392 nan nan nan 393 nan nan nan 394 nan nan nan 395 nan nan nan 396 nan nan nan 397 nan nan nan 398 nan nan nan 399 nan nan nan 400 nan nan nan 401 nan nan nan 402 nan nan nan 403 nan nan nan 404 nan nan nan 405 nan nan nan 406 nan nan nan 407 nan nan nan 408 nan nan nan 409 nan nan nan 410 nan nan nan 411 nan nan nan 412 nan nan nan 413 nan nan nan 414 nan nan nan 415 nan nan nan 416 nan nan nan 417 nan nan nan 418 nan nan nan 419 nan nan nan 420 nan nan nan 421 nan nan nan 422 nan nan nan 423 nan nan nan 424 nan nan nan 425 nan nan nan 426 nan nan nan 427 nan nan nan 428 nan nan nan 429 nan nan nan 430 nan nan nan 431 nan nan nan 432 nan nan nan 433 nan nan nan 434 nan nan nan 435 nan nan nan 436 nan nan nan 437 nan nan nan 438 nan nan nan 439 nan nan nan 440 nan nan nan 441 nan nan nan 442 nan nan nan 443 nan nan nan 444 nan nan nan 445 nan nan nan 446 nan nan nan 447 nan nan nan 448 nan nan nan 449 nan nan nan 450 nan nan nan 451 nan nan nan 452 nan nan nan 453 nan nan nan 454 nan nan nan 455 nan nan nan 456 nan nan nan 457 nan nan nan 458 nan nan nan 459 nan nan nan 460 nan nan nan # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal ALA N N 0 N N -0.9660000205039978 0.49300000071525574 1.5 ALA CA C 0 N N 0.25699999928474426 0.4180000126361847 0.6919999718666077 ALA C C 0 N N -0.09399999678134918 0.017000000923871994 -0.7160000205039978 ALA O O 0 N N -1.055999994277954 -0.6819999814033508 -0.9229999780654907 ALA CB C 0 N N 1.2039999961853027 -0.6200000047683716 1.2960000038146973 ALA OXT O 0 N Y 0.6610000133514404 0.4390000104904175 -1.7419999837875366 ALA H H 0 N N -1.3830000162124634 -0.42500001192092896 1.4819999933242798 ALA H2 H 0 N Y -0.6759999990463257 0.6610000133514404 2.4519999027252197 ALA HA H 0 N N 0.7459999918937683 1.3919999599456787 0.6819999814033508 ALA HB1 H 0 N N 1.4589999914169312 -0.33000001311302185 2.315999984741211 ALA HB2 H 0 N N 0.7149999737739563 -1.593999981880188 1.3070000410079956 ALA HB3 H 0 N N 2.11299991607666 -0.6759999990463257 0.6970000267028809 ALA HXT H 0 N Y 0.4350000023841858 0.18199999630451202 -2.6470000743865967 ARG N N 0 N N -0.4690000116825104 1.1100000143051147 -0.9929999709129333 ARG CA C 0 N N 0.004000000189989805 2.2939999103546143 -1.7079999446868896 ARG C C 0 N N -0.9070000052452087 2.5209999084472656 -2.9010000228881836 ARG O O 0 N N -1.8270000219345093 1.7890000343322754 -3.242000102996826 ARG CB C 0 N N 1.475000023841858 2.1500000953674316 -2.127000093460083 ARG CG C 0 N N 1.7450000047683716 1.0169999599456787 -3.130000114440918 ARG CD C 0 N N 3.2100000381469727 0.9539999961853027 -3.556999921798706 ARG NE N 0 N N 4.071000099182129 0.7260000109672546 -2.4210000038146973 ARG CZ C 0 N N 5.468999862670898 0.6240000128746033 -2.5280001163482666 ARG NH1 N 0 N N 6.258999824523926 0.40400001406669617 -1.4049999713897705 ARG NH2 N 1 N N 6.078000068664551 0.7440000176429749 -3.7730000019073486 ARG OXT O 0 N Y -0.5879999995231628 3.6589999198913574 -3.5739998817443848 ARG H H 0 N N -0.057999998331069946 0.902999997138977 -0.10899999737739563 ARG H2 H 0 N Y -1.0240000486373901 0.4519999921321869 -1.49399995803833 ARG HA H 0 N N -0.10300000011920929 3.1519999504089355 -1.034000039100647 ARG HB2 H 0 N N 2.0859999656677246 1.9880000352859497 -1.2300000190734863 ARG HB3 H 0 N N 1.8140000104904175 3.0989999771118164 -2.562999963760376 ARG HG2 H 0 N N 1.1360000371932983 1.1699999570846558 -4.0289998054504395 ARG HG3 H 0 N N 1.4470000267028809 0.05400000140070915 -2.697999954223633 ARG HD2 H 0 N N 3.3480000495910645 0.13300000131130219 -4.269000053405762 ARG HD3 H 0 N N 3.505000114440918 1.8799999952316284 -4.061999797821045 ARG HE H 0 N N 3.6740000247955322 0.6269999742507935 -1.4789999723434448 ARG HH11 H 0 N N 7.270999908447266 0.3310000002384186 -1.4839999675750732 ARG HH12 H 0 N N 5.857999801635742 0.3070000112056732 -0.47600001096725464 ARG HH21 H 0 N N 5.53000020980835 0.906000018119812 -4.613999843597412 ARG HH22 H 0 N N 7.0879998207092285 0.675000011920929 -3.874000072479248 ARG HXT H 0 N Y -1.1490000486373901 3.8550000190734863 -4.355000019073486 ASN N N 0 N N -0.2930000126361847 1.6859999895095825 0.09399999678134918 ASN CA C 0 N N -0.4480000138282776 0.2919999957084656 -0.3400000035762787 ASN C C 0 N N -1.8459999561309814 -0.17900000512599945 -0.03099999949336052 ASN O O 0 N N -2.509999990463257 0.4020000100135803 0.7940000295639038 ASN CB C 0 N N 0.5619999766349792 -0.5879999995231628 0.4009999930858612 ASN CG C 0 N N 1.9600000381469727 -0.19699999690055847 -0.0020000000949949026 ASN OD1 O 0 N N 2.131999969482422 0.6970000267028809 -0.8040000200271606 ASN ND2 N 0 N N 3.0190000534057617 -0.8410000205039978 0.5270000100135803 ASN OXT O 0 N Y -2.3529999256134033 -1.2430000305175781 -0.6729999780654907 ASN H H 0 N N -0.9039999842643738 2.296999931335449 -0.4269999861717224 ASN H2 H 0 N Y -0.453000009059906 1.7760000228881836 1.0859999656677246 ASN HA H 0 N N -0.27000001072883606 0.22300000488758087 -1.4129999876022339 ASN HB2 H 0 N N 0.44200000166893005 -0.45100000500679016 1.4759999513626099 ASN HB3 H 0 N N 0.3889999985694885 -1.6330000162124634 0.1459999978542328 ASN HD21 H 0 N N 2.88100004196167 -1.555999994277954 1.1679999828338623 ASN HD22 H 0 N N 3.9189999103546143 -0.5899999737739563 0.2680000066757202 ASN HXT H 0 N Y -3.253999948501587 -1.5080000162124634 -0.4410000145435333 ASP N N 0 N N -0.31700000166893005 1.687999963760376 0.06599999964237213 ASP CA C 0 N N -0.4699999988079071 0.28600001335144043 -0.3440000116825104 ASP C C 0 N N -1.8680000305175781 -0.18000000715255737 -0.028999999165534973 ASP O O 0 N N -2.5339999198913574 0.41499999165534973 0.7860000133514404 ASP CB C 0 N N 0.5389999747276306 -0.5799999833106995 0.4129999876022339 ASP CG C 0 N N 1.937999963760376 -0.19499999284744263 0.004000000189989805 ASP OD1 O 0 N N 2.1089999675750732 0.6809999942779541 -0.8100000023841858 ASP OD2 O 0 N N 2.992000102996826 -0.8259999752044678 0.5429999828338623 ASP OXT O 0 N Y -2.374000072479248 -1.25600004196167 -0.6520000100135803 ASP H H 0 N N -0.9279999732971191 2.2890000343322754 -0.46700000762939453 ASP H2 H 0 N Y -0.4779999852180481 1.7949999570846558 1.055999994277954 ASP HA H 0 N N -0.2919999957084656 0.19900000095367432 -1.4160000085830688 ASP HB2 H 0 N N 0.4189999997615814 -0.42500001192092896 1.4850000143051147 ASP HB3 H 0 N N 0.367000013589859 -1.6299999952316284 0.17599999904632568 ASP HD2 H 0 N N 3.86899995803833 -0.5450000166893005 0.25 ASP HXT H 0 N Y -3.2750000953674316 -1.5169999599456787 -0.41600000858306885 GLN N N 0 N N 1.8580000400543213 -0.14800000190734863 1.125 GLN CA C 0 N N 0.5170000195503235 0.45100000500679016 1.1119999885559082 GLN C C 0 N N -0.23600000143051147 0.02199999988079071 2.3440001010894775 GLN O O 0 N N -0.004999999888241291 -1.0490000247955322 2.8510000705718994 GLN CB C 0 N N -0.23600000143051147 -0.013000000268220901 -0.13500000536441803 GLN CG C 0 N N 0.5289999842643738 0.42100000381469727 -1.3849999904632568 GLN CD C 0 N N -0.21299999952316284 -0.035999998450279236 -2.614000082015991 GLN OE1 O 0 N N -1.2519999742507935 -0.6499999761581421 -2.5 GLN NE2 N 0 N N 0.2770000100135803 0.23600000143051147 -3.8389999866485596 GLN OXT O 0 N Y -1.1649999618530273 0.8309999704360962 2.878000020980835 GLN H H 0 N N 1.7289999723434448 -1.1480000019073486 1.1369999647140503 GLN H2 H 0 N Y 2.2860000133514404 0.07800000160932541 0.23999999463558197 GLN HA H 0 N N 0.6050000190734863 1.5369999408721924 1.0989999771118164 GLN HB2 H 0 N N -0.3240000009536743 -1.100000023841858 -0.12200000137090683 GLN HB3 H 0 N N -1.2309999465942383 0.4309999942779541 -0.14399999380111694 GLN HG2 H 0 N N 0.6169999837875366 1.5080000162124634 -1.3980000019073486 GLN HG3 H 0 N N 1.5240000486373901 -0.023000000044703484 -1.375 GLN HE21 H 0 N N -0.20000000298023224 -0.057999998331069946 -4.630000114440918 GLN HE22 H 0 N N 1.1089999675750732 0.7269999980926514 -3.930000066757202 GLN HXT H 0 N Y -1.6490000486373901 0.5559999942779541 3.6689999103546143 GLU N N 0 N N 1.1990000009536743 1.8669999837875366 -0.11699999868869781 GLU CA C 0 N N 1.1380000114440918 0.5149999856948853 0.453000009059906 GLU C C 0 N N 2.364000082015991 -0.25999999046325684 0.04100000113248825 GLU O O 0 N N 3.009999990463257 0.09600000083446503 -0.9160000085830688 GLU CB C 0 N N -0.11299999803304672 -0.20000000298023224 -0.06199999898672104 GLU CG C 0 N N -1.3600000143051147 0.5170000195503235 0.460999995470047 GLU CD C 0 N N -2.5929999351501465 -0.18700000643730164 -0.04600000008940697 GLU OE1 O 0 N N -2.484999895095825 -1.1610000133514404 -0.753000020980835 GLU OE2 O 0 N N -3.811000108718872 0.26899999380111694 0.28700000047683716 GLU OXT O 0 N Y 2.736999988555908 -1.3450000286102295 0.7369999885559082 GLU H H 0 N N 1.2369999885559082 1.8339999914169312 -1.125 GLU H2 H 0 N Y 0.42100000381469727 2.427000045776367 0.19699999690055847 GLU HA H 0 N N 1.0980000495910645 0.5799999833106995 1.5399999618530273 GLU HB2 H 0 N N -0.11699999868869781 -0.18700000643730164 -1.1519999504089355 GLU HB3 H 0 N N -0.11299999803304672 -1.2309999465942383 0.289000004529953 GLU HG2 H 0 N N -1.3569999933242798 0.5040000081062317 1.5509999990463257 GLU HG3 H 0 N N -1.3600000143051147 1.5479999780654907 0.10899999737739563 GLU HE2 H 0 N N -4.571000099182129 -0.2150000035762787 -0.06199999898672104 GLU HXT H 0 N Y 3.5299999713897705 -1.809000015258789 0.4350000023841858 GLY N N 0 N N 1.930999994277954 0.09000000357627869 -0.03400000184774399 GLY CA C 0 N N 0.7609999775886536 -0.7990000247955322 -0.00800000037997961 GLY C C 0 N N -0.49799999594688416 0.028999999165534973 -0.004999999888241291 GLY O O 0 N N -0.42899999022483826 1.2350000143051147 -0.023000000044703484 GLY OXT O 0 N Y -1.6970000267028809 -0.5740000009536743 0.017999999225139618 GLY H H 0 N N 1.909999966621399 0.7379999756813049 0.7379999756813049 GLY H2 H 0 N Y 2.7880001068115234 -0.44200000166893005 -0.03700000047683716 GLY HA2 H 0 N N 0.7720000147819519 -1.440000057220459 -0.8889999985694885 GLY HA3 H 0 N N 0.7929999828338623 -1.4149999618530273 0.890999972820282 GLY HXT H 0 N Y -2.4769999980926514 -0.0020000000949949026 0.01899999938905239 HIS N N 0 N N -0.03999999910593033 -1.2100000381469727 0.05299999937415123 HIS CA C 0 N N 1.1720000505447388 -1.7089999914169312 0.6520000100135803 HIS C C 0 N N 1.0829999446868896 -3.2070000171661377 0.9049999713897705 HIS O O 0 N N 0.03999999910593033 -3.7699999809265137 1.222000002861023 HIS CB C 0 N N 1.4839999675750732 -0.9750000238418579 1.9620000123977661 HIS CG C 0 Y N 2.940000057220459 -1.059999942779541 2.3529999256134033 HIS ND1 N 1 Y N 3.380000114440918 -2.075000047683716 3.128999948501587 HIS CD2 C 0 Y N 3.9600000381469727 -0.25099998712539673 2.0460000038146973 HIS CE1 C 0 Y N 4.692999839782715 -1.9079999923706055 3.316999912261963 HIS NE2 N 0 Y N 5.058000087738037 -0.8009999990463257 2.6619999408721924 HIS OXT O 0 N Y 2.246999979019165 -3.881999969482422 0.7440000176429749 HIS H H 0 N N -0.10199999809265137 -1.1549999713897705 -0.949999988079071 HIS H2 H 0 N Y -0.7149999737739563 -0.7409999966621399 0.6340000033378601 HIS HA H 0 N N 1.965000033378601 -1.5579999685287476 -0.08900000154972076 HIS HB2 H 0 N N 1.215000033378601 0.08699999749660492 1.878999948501587 HIS HB3 H 0 N N 0.859000027179718 -1.3680000305175781 2.7750000953674316 HIS HD1 H 0 N N 2.828000068664551 -2.8380000591278076 3.510999917984009 HIS HD2 H 0 N N 4.107999801635742 0.6470000147819519 1.4789999723434448 HIS HE1 H 0 N N 5.340000152587891 -2.549999952316284 3.8919999599456787 HIS HE2 H 0 N N 6.001999855041504 -0.42800000309944153 2.627000093460083 HIS HXT H 0 N Y 2.187999963760376 -4.8480000495910645 0.9010000228881836 ILE N N 0 N N -1.944000005722046 0.33500000834465027 -0.34299999475479126 ILE CA C 0 N N -0.4869999885559082 0.5189999938011169 -0.36899998784065247 ILE C C 0 N N 0.06599999964237213 -0.03200000151991844 -1.656999945640564 ILE O O 0 N N -0.48399999737739563 -0.9580000042915344 -2.203000068664551 ILE CB C 0 N N 0.14000000059604645 -0.21899999678134918 0.8140000104904175 ILE CG1 C 0 N N -0.42100000381469727 0.3409999907016754 2.121999979019165 ILE CG2 C 0 N N 1.6579999923706055 -0.027000000700354576 0.7879999876022339 ILE CD1 C 0 N N 0.20600000023841858 -0.3970000147819519 3.305000066757202 ILE OXT O 0 N Y 1.1710000038146973 0.5040000081062317 -2.197000026702881 ILE H H 0 N N -2.111999988555908 -0.656000018119812 -0.4099999964237213 ILE H2 H 0 N Y -2.25600004196167 0.621999979019165 0.5720000267028809 ILE HA H 0 N N -0.2529999911785126 1.5820000171661377 -0.29899999499320984 ILE HB H 0 N N -0.09200000017881393 -1.281000018119812 0.7440000176429749 ILE HG12 H 0 N N -1.5019999742507935 0.20399999618530273 2.1410000324249268 ILE HG13 H 0 N N -0.18799999356269836 1.402999997138977 2.191999912261963 ILE HG21 H 0 N N 1.8910000324249268 1.034000039100647 0.8569999933242798 ILE HG22 H 0 N N 2.1050000190734863 -0.5540000200271606 1.63100004196167 ILE HG23 H 0 N N 2.059000015258789 -0.4269999861717224 -0.14300000667572021 ILE HD11 H 0 N N -0.19300000369548798 0.0010000000474974513 4.236999988555908 ILE HD12 H 0 N N -0.026000000536441803 -1.4600000381469727 3.234999895095825 ILE HD13 H 0 N N 1.2869999408721924 -0.26100000739097595 3.2860000133514404 ILE HXT H 0 N Y 1.5269999504089355 0.15000000596046448 -3.0239999294281006 LEU N N 0 N N -1.6610000133514404 0.6269999742507935 -0.4059999883174896 LEU CA C 0 N N -0.20499999821186066 0.4410000145435333 -0.46700000762939453 LEU C C 0 N N 0.18000000715255737 -0.054999999701976776 -1.8359999656677246 LEU O O 0 N N -0.5910000205039978 -0.7310000061988831 -2.4739999771118164 LEU CB C 0 N N 0.22100000083446503 -0.5830000042915344 0.5849999785423279 LEU CG C 0 N N -0.17000000178813934 -0.07900000363588333 1.9759999513626099 LEU CD1 C 0 N N 0.25600001215934753 -1.1039999723434448 3.0290000438690186 LEU CD2 C 0 N N 0.5260000228881836 1.253999948501587 2.25 LEU OXT O 0 N Y 1.3819999694824219 0.2540000081062317 -2.3480000495910645 LEU H H 0 N N -2.0769999027252197 -0.2720000147819519 -0.5920000076293945 LEU H2 H 0 N Y -1.8839999437332153 0.8579999804496765 0.550000011920929 LEU HA H 0 N N 0.29100000858306885 1.3910000324249268 -0.2709999978542328 LEU HB2 H 0 N N 1.3009999990463257 -0.722000002861023 0.5400000214576721 LEU HB3 H 0 N N -0.2750000059604645 -1.534000039100647 0.38999998569488525 LEU HG H 0 N N -1.25 0.057999998331069946 2.0209999084472656 LEU HD11 H 0 N N -0.02199999988079071 -0.7450000047683716 4.019000053405762 LEU HD12 H 0 N N -0.23999999463558197 -2.055000066757202 2.8329999446868896 LEU HD13 H 0 N N 1.3359999656677246 -1.2430000305175781 2.9839999675750732 LEU HD21 H 0 N N 1.6059999465942383 1.1150000095367432 2.2049999237060547 LEU HD22 H 0 N N 0.22200000286102295 1.9839999675750732 1.5 LEU HD23 H 0 N N 0.24699999392032623 1.6130000352859497 3.240999937057495 LEU HXT H 0 N Y 1.6299999952316284 -0.06400000303983688 -3.2260000705718994 LYS N N 0 N N 1.4220000505447388 1.7960000038146973 0.1979999989271164 LYS CA C 0 N N 1.3940000534057617 0.35499998927116394 0.48399999737739563 LYS C C 0 N N 2.6570000648498535 -0.2840000092983246 -0.03200000151991844 LYS O O 0 N N 3.315999984741211 0.2750000059604645 -0.8759999871253967 LYS CB C 0 N N 0.18400000035762787 -0.27799999713897705 -0.20600000023841858 LYS CG C 0 N N -1.1019999980926514 0.28200000524520874 0.40700000524520874 LYS CD C 0 N N -2.312999963760376 -0.35100001096725464 -0.28299999237060547 LYS CE C 0 N N -3.5980000495910645 0.20800000429153442 0.32899999618530273 LYS NZ N 1 N N -4.761000156402588 -0.4000000059604645 -0.3319999873638153 LYS OXT O 0 N Y 3.049999952316284 -1.4759999513626099 0.44600000977516174 LYS H H 0 N N 1.4889999628067017 1.8910000324249268 -0.8040000200271606 LYS H2 H 0 N Y 0.5210000276565552 2.1619999408721924 0.46399998664855957 LYS HA H 0 N N 1.3220000267028809 0.20000000298023224 1.559999942779541 LYS HB2 H 0 N N 0.20999999344348907 -0.04699999839067459 -1.2699999809265137 LYS HB3 H 0 N N 0.210999995470047 -1.3589999675750732 -0.06800000369548798 LYS HG2 H 0 N N -1.128000020980835 0.05000000074505806 1.4709999561309814 LYS HG3 H 0 N N -1.1299999952316284 1.3630000352859497 0.26899999380111694 LYS HD2 H 0 N N -2.2869999408721924 -0.11999999731779099 -1.3480000495910645 LYS HD3 H 0 N N -2.2850000858306885 -1.4320000410079956 -0.14499999582767487 LYS HE2 H 0 N N -3.625 -0.023000000044703484 1.3940000534057617 LYS HE3 H 0 N N -3.625999927520752 1.2890000343322754 0.19200000166893005 LYS HZ1 H 0 N N -4.736000061035156 -0.1850000023841858 -1.3179999589920044 LYS HZ2 H 0 N N -4.735000133514404 -1.399999976158142 -0.20499999821186066 LYS HZ3 H 0 N N -5.609000205993652 -0.03099999949336052 0.07100000232458115 LYS HXT H 0 N Y 3.8610000610351562 -1.8860000371932983 0.11500000208616257 MET N N 0 N N -1.815999984741211 0.1420000046491623 -1.1660000085830688 MET CA C 0 N N -0.3919999897480011 0.49900001287460327 -1.2139999866485596 MET C C 0 N N 0.20600000023841858 0.0020000000949949026 -2.503999948501587 MET O O 0 N N -0.23600000143051147 -0.9890000224113464 -3.0329999923706055 MET CB C 0 N N 0.33399999141693115 -0.14499999582767487 -0.03200000151991844 MET CG C 0 N N -0.27300000190734863 0.35899999737739563 1.2769999504089355 MET SD S 0 N N 0.5889999866485596 -0.4050000011920929 2.677999973297119 MET CE C 0 N N -0.3140000104904175 0.3529999852180481 4.056000232696533 MET OXT O 0 N Y 1.2319999933242798 0.6610000133514404 -3.065999984741211 MET H H 0 N N -1.8650000095367432 -0.8640000224113464 -1.2200000286102295 MET H2 H 0 N Y -2.1489999294281006 0.39899998903274536 -0.24799999594688416 MET HA H 0 N N -0.28700000047683716 1.5820000171661377 -1.1579999923706055 MET HB2 H 0 N N 1.3910000324249268 0.11900000274181366 -0.06800000369548798 MET HB3 H 0 N N 0.2290000021457672 -1.2289999723434448 -0.08799999952316284 MET HG2 H 0 N N -1.3300000429153442 0.09399999678134918 1.312999963760376 MET HG3 H 0 N N -0.1679999977350235 1.4420000314712524 1.3329999446868896 MET HE1 H 0 N N 0.09000000357627869 -0.009999999776482582 5.0 MET HE2 H 0 N N -0.2070000022649765 1.4359999895095825 4.007999897003174 MET HE3 H 0 N N -1.36899995803833 0.08799999952316284 3.98799991607666 MET HXT H 0 N Y 1.6160000562667847 0.34200000762939453 -3.8940000534057617 PHE N N 0 N N 1.3170000314712524 0.9620000123977661 1.0140000581741333 PHE CA C 0 N N -0.019999999552965164 0.4259999990463257 1.2999999523162842 PHE C C 0 N N -0.10899999737739563 0.04699999839067459 2.75600004196167 PHE O O 0 N N 0.8790000081062317 -0.31700000166893005 3.3459999561309814 PHE CB C 0 N N -0.27000001072883606 -0.8090000152587891 0.4339999854564667 PHE CG C 0 Y N -0.1809999942779541 -0.4300000071525574 -1.0199999809265137 PHE CD1 C 0 Y N 1.031000018119812 -0.49799999594688416 -1.6799999475479126 PHE CD2 C 0 Y N -1.3140000104904175 -0.017999999225139618 -1.6979999542236328 PHE CE1 C 0 Y N 1.1119999885559082 -0.15000000596046448 -3.015000104904175 PHE CE2 C 0 Y N -1.2309999465942383 0.3330000042915344 -3.0320000648498535 PHE CZ C 0 Y N -0.017999999225139618 0.26499998569488525 -3.690999984741211 PHE OXT O 0 N Y -1.2860000133514404 0.11299999803304672 3.3959999084472656 PHE H H 0 N N 1.975000023841858 0.23000000417232513 1.2350000143051147 PHE H2 H 0 N Y 1.3650000095367432 1.1039999723434448 0.017000000923871994 PHE HA H 0 N N -0.7699999809265137 1.184000015258789 1.0759999752044678 PHE HB2 H 0 N N 0.47999998927116394 -1.5679999589920044 0.6589999794960022 PHE HB3 H 0 N N -1.2619999647140503 -1.2070000171661377 0.6460000276565552 PHE HD1 H 0 N N 1.9149999618530273 -0.8240000009536743 -1.1519999504089355 PHE HD2 H 0 N N -2.26200008392334 0.03400000184774399 -1.1829999685287476 PHE HE1 H 0 N N 2.059999942779541 -0.2029999941587448 -3.5299999713897705 PHE HE2 H 0 N N -2.115999937057495 0.6589999794960022 -3.559999942779541 PHE HZ H 0 N N 0.04500000178813934 0.5379999876022339 -4.734000205993652 PHE HXT H 0 N Y -1.343000054359436 -0.12999999523162842 4.329999923706055 SER N N 0 N N 1.524999976158142 0.49300000071525574 -0.6079999804496765 SER CA C 0 N N 0.10000000149011612 0.4690000116825104 -0.25200000405311584 SER C C 0 N N -0.05299999937415123 0.004000000189989805 1.1729999780654907 SER O O 0 N N 0.7509999871253967 -0.7599999904632568 1.6490000486373901 SER CB C 0 N N -0.6420000195503235 -0.48899999260902405 -1.184000015258789 SER OG O 0 N N -0.4959999918937683 -0.04899999871850014 -2.5350000858306885 SER OXT O 0 N Y -1.0839999914169312 0.4399999976158142 1.9129999876022339 SER H H 0 N N 1.8669999837875366 -0.4490000009536743 -0.49900001287460327 SER H2 H 0 N Y 1.5740000009536743 0.7070000171661377 -1.593000054359436 SER HA H 0 N N -0.3160000145435333 1.4709999561309814 -0.3540000021457672 SER HB2 H 0 N N -0.22499999403953552 -1.4910000562667847 -1.0809999704360962 SER HB3 H 0 N N -1.6990000009536743 -0.5070000290870667 -0.9200000166893005 SER HG H 0 N N -0.9779999852180481 -0.6790000200271606 -3.0880000591278076 SER HXT H 0 N Y -1.1829999685287476 0.1420000046491623 2.828000068664551 THR N N 0 N N 1.5429999828338623 -0.7020000219345093 0.4300000071525574 THR CA C 0 N N 0.12200000137090683 -0.7059999704360962 0.0560000017285347 THR C C 0 N N -0.03799999877810478 -0.09000000357627869 -1.309000015258789 THR O O 0 N N 0.7319999933242798 0.7609999775886536 -1.6829999685287476 THR CB C 0 N N -0.675000011920929 0.10400000214576721 1.0789999961853027 THR OG1 O 0 N N -0.19300000369548798 1.4479999542236328 1.1030000448226929 THR CG2 C 0 N N -0.5109999775886536 -0.5210000276565552 2.4660000801086426 THR OXT O 0 N Y -1.0390000343322754 -0.4880000054836273 -2.109999895095825 THR H H 0 N N 1.8389999866485596 0.26100000739097595 0.4339999854564667 THR H2 H 0 N Y 1.593000054359436 -1.024999976158142 1.3849999904632568 THR HA H 0 N N -0.24500000476837158 -1.7319999933242798 0.03799999877810478 THR HB H 0 N N -1.7289999723434448 0.10100000351667404 0.8019999861717224 THR HG1 H 0 N N 0.7400000095367432 1.406000018119812 1.3519999980926514 THR HG21 H 0 N N -1.0800000429153442 0.0560000017285347 3.194000005722046 THR HG22 H 0 N N -0.8790000081062317 -1.5470000505447388 2.447999954223633 THR HG23 H 0 N N 0.5419999957084656 -0.5180000066757202 2.743000030517578 THR HXT H 0 N Y -1.1430000066757202 -0.09200000017881393 -2.9860000610351562 TYR N N 0 N N 1.3200000524520874 0.9520000219345093 1.4279999732971191 TYR CA C 0 N N -0.017999999225139618 0.42899999022483826 1.7339999675750732 TYR C C 0 N N -0.10300000011920929 0.09399999678134918 3.2009999752044678 TYR O O 0 N N 0.8859999775886536 -0.2540000081062317 3.7990000247955322 TYR CB C 0 N N -0.27399998903274536 -0.8309999704360962 0.9070000052452087 TYR CG C 0 Y N -0.1889999955892563 -0.4959999918937683 -0.5590000152587891 TYR CD1 C 0 Y N 1.0219999551773071 -0.5889999866485596 -1.218999981880188 TYR CD2 C 0 Y N -1.3240000009536743 -0.10199999809265137 -1.24399995803833 TYR CE1 C 0 Y N 1.1030000448226929 -0.28200000524520874 -2.562999963760376 TYR CE2 C 0 Y N -1.246999979019165 0.20999999344348907 -2.5869998931884766 TYR CZ C 0 Y N -0.03200000151991844 0.11800000071525574 -3.252000093460083 TYR OH O 0 N N 0.04399999976158142 0.41999998688697815 -4.573999881744385 TYR OXT O 0 N Y -1.2790000438690186 0.18400000035762787 3.8420000076293945 TYR H H 0 N N 1.9769999980926514 0.22499999403953552 1.6690000295639038 TYR H2 H 0 N Y 1.3650000095367432 1.062999963760376 0.4259999990463257 TYR HA H 0 N N -0.7670000195503235 1.1829999685287476 1.4889999628067017 TYR HB2 H 0 N N 0.4729999899864197 -1.5850000381469727 1.1519999504089355 TYR HB3 H 0 N N -1.2680000066757202 -1.218999981880188 1.1339999437332153 TYR HD1 H 0 N N 1.9049999713897705 -0.9020000100135803 -0.6830000281333923 TYR HD2 H 0 N N -2.2690000534057617 -0.03099999949336052 -0.7269999980926514 TYR HE1 H 0 N N 2.0490000247955322 -0.3540000021457672 -3.078000068664551 TYR HE2 H 0 N N -2.131999969482422 0.5230000019073486 -3.121000051498413 TYR HH H 0 N N -0.12300000339746475 -0.39899998903274536 -5.059000015258789 TYR HXT H 0 N Y -1.3329999446868896 -0.029999999329447746 4.783999919891357 VAL N N 0 N N 1.5640000104904175 -0.6420000195503235 0.45399999618530273 VAL CA C 0 N N 0.14499999582767487 -0.6980000138282776 0.07900000363588333 VAL C C 0 N N -0.03700000047683716 -0.09300000220537186 -1.2879999876022339 VAL O O 0 N N 0.703000009059906 0.7839999794960022 -1.6640000343322754 VAL CB C 0 N N -0.6819999814033508 0.0860000029206276 1.0980000495910645 VAL CG1 C 0 N N -0.4970000088214874 -0.527999997138977 2.486999988555908 VAL CG2 C 0 N N -0.21799999475479126 1.5429999828338623 1.11899995803833 VAL OXT O 0 N Y -1.0219999551773071 -0.5289999842643738 -2.0889999866485596 VAL H H 0 N N 1.8250000476837158 0.3319999873638153 0.45500001311302185 VAL H2 H 0 N Y 1.6239999532699585 -0.9589999914169312 1.409999966621399 VAL HA H 0 N N -0.1860000044107437 -1.7359999418258667 0.06400000303983688 VAL HB H 0 N N -1.7359999418258667 0.04399999976158142 0.8199999928474426 VAL HG11 H 0 N N -1.0870000123977661 0.03099999949336052 3.2139999866485596 VAL HG12 H 0 N N -0.828000009059906 -1.565999984741211 2.4719998836517334 VAL HG13 H 0 N N 0.5550000071525574 -0.4860000014305115 2.765000104904175 VAL HG21 H 0 N N 0.8349999785423279 1.5850000381469727 1.3969999551773071 VAL HG22 H 0 N N -0.3499999940395355 1.9809999465942383 0.12999999523162842 VAL HG23 H 0 N N -0.8080000281333923 2.1029999256134033 1.8450000286102295 VAL HXT H 0 N Y -1.1390000581741333 -0.14000000059604645 -2.9670000076293945 #