NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
10299 | 1pis | cing | 1-original | 6 | unknown | molecular system |
!BIOSYM molecular_data 3 !DATE: Wed Dec 21 13:14:52 1994 INSIGHT generated molecular data file #topology @column 1 element @column 2 atom_type cvff @column 3 charge_group cvff @column 4 isotope @column 5 formal_charge @column 6 charge cvff @column 7 switching_atom cvff @column 8 oop_flag cvff @column 9 chirality_flag @column 10 occupancy @column 11 xray_temp_factor @column 12 connections @molecule PLA2SOL_AVG ALA_1:N N ? pepN 0 2- 0.0000 1 0 8 1.0000 0.0000 CA ALA_1:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ALA_1:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LEU_2:N/1.5 ALA_1:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ALA_1:CB C ? meB 0 3- 0.0000 1 0 8 1.0000 0.0000 CA LEU_2:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ALA_1:C/1.5 LEU_2:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LEU_2:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA TRP_3:N/1.5 LEU_2:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LEU_2:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA LEU_2:CG C ? meG 0 1- 0.0000 1 0 8 1.0000 0.0000 CD1 CD2 CB LEU_2:CD1 C ? meD1 0 3- 0.0000 1 0 8 1.0000 0.0000 CG LEU_2:CD2 C ? meD2 0 3- 0.0000 1 0 8 1.0000 0.0000 CG TRP_3:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LEU_2:C/1.5 TRP_3:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N TRP_3:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLN_4:N/1.5 TRP_3:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 TRP_3:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA TRP_3:CG C c= pyro 0 0 0.0000 0 1 8 1.0000 0.0000 CD1/2.0 CD2 CB TRP_3:CD1 C ? pyro 0 1- 0.0000 0 0 8 1.0000 0.0000 NE1 CG/2.0 TRP_3:CD2 C c5 pyro 0 0 0.0000 0 1 8 1.0000 0.0000 CE3 CG CE2/2.0 TRP_3:NE1 N ? pyro 0 1- 0.0000 1 0 8 1.0000 0.0000 CE2 CD1 TRP_3:CE2 C c5 pyro 0 0 0.0000 0 1 8 1.0000 0.0000 CD2/2.0 CZ2 NE1 TRP_3:CE3 C ? arE3 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ3/2.0 CD2 TRP_3:CZ2 C ? arZ2 0 1- 0.0000 1 0 8 1.0000 0.0000 CE2 CH2/2.0 TRP_3:CZ3 C ? arZ3 0 1- 0.0000 1 0 8 1.0000 0.0000 CH2 CE3/2.0 TRP_3:CH2 C ? arH2 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ2/2.0 CZ3 GLN_4:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA TRP_3:C/1.5 GLN_4:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N GLN_4:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA PHE_5:N/1.5 GLN_4:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 GLN_4:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA GLN_4:CG C ? meG 0 2- 0.0000 1 0 8 1.0000 0.0000 CD CB GLN_4:CD C c' coD 0 0 0.0000 1 1 8 1.0000 0.0000 OE1/2.0 NE2/1.5 CG GLN_4:OE1 O o' coD 0 0 0.0000 0 0 8 1.0000 0.0000 CD/2.0 GLN_4:NE2 N ? amE 0 0 0.0000 1 0 8 1.0000 0.0000 CD/1.5 PHE_5:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLN_4:C/1.5 PHE_5:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N PHE_5:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ARG_6:N/1.5 PHE_5:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 PHE_5:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA PHE_5:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB PHE_5:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 PHE_5:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 PHE_5:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 PHE_5:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 PHE_5:CZ C ? arZ 0 1- 0.0000 1 0 8 1.0000 0.0000 CE2/1.5 CE1/1.5 ARG_6:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA PHE_5:C/1.5 ARG_6:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ARG_6:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA SER_7:N/1.5 ARG_6:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ARG_6:CB C ? c3nc 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA ARG_6:CG C ? c3nc 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB ARG_6:CD C ? c3nc 0 2- 0.0000 1 0 8 1.0000 0.0000 NE CG ARG_6:NE N n= c3nc 0 0 0.0000 0 0 8 1.0000 0.0000 CZ/2.0 CD ARG_6:CZ C c= c3nc 0 0 0.0000 0 1 8 1.0000 0.0000 NH1 NH2 NE/2.0 ARG_6:NH1 N ? am1 0 2- 0.0000 1 0 8 1.0000 0.0000 CZ ARG_6:NH2 N ? am2 0 2- 0.0000 1 0 8 1.0000 0.0000 CZ SER_7:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ARG_6:C/1.5 SER_7:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N SER_7:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA MET_8:N/1.5 SER_7:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 SER_7:CB C ? coh 0 2- 0.0000 0 0 8 1.0000 0.0000 OG CA SER_7:OG O o coh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB MET_8:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA SER_7:C/1.5 MET_8:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N MET_8:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ILE_9:N/1.5 MET_8:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 MET_8:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA MET_8:CG C ? csc 0 2- 0.0000 0 0 8 1.0000 0.0000 SD CB MET_8:SD S s csc 0 0 0.0000 1 0 8 1.0000 0.0000 CE CG MET_8:CE C ? csc 0 3- 0.0000 0 0 8 1.0000 0.0000 SD ILE_9:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA MET_8:C/1.5 ILE_9:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ILE_9:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LYS_10:N/1.5 ILE_9:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ILE_9:CB C ? meB 0 1- 0.0000 1 0 8 1.0000 0.0000 CG2 CG1 CA ILE_9:CG1 C ? meG1 0 2- 0.0000 1 0 8 1.0000 0.0000 CD1 CB ILE_9:CG2 C ? meG2 0 3- 0.0000 1 0 8 1.0000 0.0000 CB ILE_9:CD1 C ? meD1 0 3- 0.0000 1 0 8 1.0000 0.0000 CG1 LYS_10:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ILE_9:C/1.5 LYS_10:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LYS_10:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_11:N/1.5 LYS_10:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LYS_10:CB C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA LYS_10:CG C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB LYS_10:CD C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE CG LYS_10:CE C ? c4n+ 0 2- 0.0000 1 0 8 1.0000 0.0000 NZ CD LYS_10:NZ N ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE CYS_11:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LYS_10:C/1.5 CYS_11:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_11:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ALA_12:N/1.5 CYS_11:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_11:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_11:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_77:SG ALA_12:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_11:C/1.5 ALA_12:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ALA_12:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ILE_13:N/1.5 ALA_12:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ALA_12:CB C ? meB 0 3- 0.0000 1 0 8 1.0000 0.0000 CA ILE_13:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ALA_12:C/1.5 ILE_13:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ILE_13:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA PRO_14:N ILE_13:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ILE_13:CB C ? meB 0 1- 0.0000 1 0 8 1.0000 0.0000 CG2 CG1 CA ILE_13:CG1 C ? meG1 0 2- 0.0000 1 0 8 1.0000 0.0000 CD1 CB ILE_13:CG2 C ? meG2 0 3- 0.0000 1 0 8 1.0000 0.0000 CB ILE_13:CD1 C ? meD1 0 3- 0.0000 1 0 8 1.0000 0.0000 CG1 PRO_14:N N n pepN 0 0 0.0000 1 1 8 1.0000 0.0000 CA CD ILE_13:C PRO_14:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N PRO_14:CD C ? pepN 0 2- 0.0000 0 0 8 1.0000 0.0000 N CG PRO_14:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLY_15:N/1.5 PRO_14:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 PRO_14:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA PRO_14:CG C ? meG 0 2- 0.0000 1 0 8 1.0000 0.0000 CD CB GLY_15:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA PRO_14:C/1.5 GLY_15:CA C ? pepN 0 2- 0.0000 0 0 8 1.0000 0.0000 C N GLY_15:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA SER_16:N/1.5 GLY_15:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 SER_16:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLY_15:C/1.5 SER_16:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N SER_16:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA HIS_17:N/1.5 SER_16:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 SER_16:CB C ? coh 0 2- 0.0000 0 0 8 1.0000 0.0000 OG CA SER_16:OG O o coh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB HIS_17:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA SER_16:C/1.5 HIS_17:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N HIS_17:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA PRO_18:N HIS_17:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 HIS_17:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA HIS_17:CG C c= imid 0 0 0.0000 0 1 8 1.0000 0.0000 ND1 CD2/2.0 CB HIS_17:ND1 N n= imid 0 0 0.0000 0 0 8 1.0000 0.0000 CE1/2.0 CG HIS_17:CD2 C ? imid 0 1- 0.0000 0 0 8 1.0000 0.0000 CG/2.0 NE2 HIS_17:CE1 C ? imid 0 1- 0.0000 1 0 8 1.0000 0.0000 NE2 ND1/2.0 HIS_17:NE2 N ? imid 0 1- 0.0000 0 0 8 1.0000 0.0000 CD2 CE1 PRO_18:N N n pepN 0 0 0.0000 1 1 8 1.0000 0.0000 CA CD HIS_17:C PRO_18:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N PRO_18:CD C ? pepN 0 2- 0.0000 0 0 8 1.0000 0.0000 N CG PRO_18:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LEU_19:N/1.5 PRO_18:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 PRO_18:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA PRO_18:CG C ? meG 0 2- 0.0000 1 0 8 1.0000 0.0000 CD CB LEU_19:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA PRO_18:C/1.5 LEU_19:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LEU_19:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA MET_20:N/1.5 LEU_19:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LEU_19:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA LEU_19:CG C ? meG 0 1- 0.0000 1 0 8 1.0000 0.0000 CD1 CD2 CB LEU_19:CD1 C ? meD1 0 3- 0.0000 1 0 8 1.0000 0.0000 CG LEU_19:CD2 C ? meD2 0 3- 0.0000 1 0 8 1.0000 0.0000 CG MET_20:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LEU_19:C/1.5 MET_20:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N MET_20:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASP_21:N/1.5 MET_20:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 MET_20:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA MET_20:CG C ? csc 0 2- 0.0000 0 0 8 1.0000 0.0000 SD CB MET_20:SD S s csc 0 0 0.0000 1 0 8 1.0000 0.0000 CE CG MET_20:CE C ? csc 0 3- 0.0000 0 0 8 1.0000 0.0000 SD ASP_21:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA MET_20:C/1.5 ASP_21:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASP_21:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA PHE_22:N/1.5 ASP_21:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASP_21:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASP_21:CG C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 OD2 CB ASP_21:OD1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASP_21:OD2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG PHE_22:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASP_21:C/1.5 PHE_22:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N PHE_22:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_23:N/1.5 PHE_22:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 PHE_22:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA PHE_22:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB PHE_22:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 PHE_22:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 PHE_22:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 PHE_22:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 PHE_22:CZ C ? arZ 0 1- 0.0000 1 0 8 1.0000 0.0000 CE2/1.5 CE1/1.5 ASN_23:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA PHE_22:C/1.5 ASN_23:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_23:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_24:N/1.5 ASN_23:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_23:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_23:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_23:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_23:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 ASN_24:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASN_23:C/1.5 ASN_24:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_24:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA TYR_25:N/1.5 ASN_24:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_24:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_24:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_24:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_24:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 TYR_25:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASN_24:C/1.5 TYR_25:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N TYR_25:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLY_26:N/1.5 TYR_25:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 TYR_25:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA TYR_25:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB TYR_25:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 TYR_25:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 TYR_25:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 TYR_25:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 TYR_25:CZ C cp phol 0 0 0.0000 0 1 8 1.0000 0.0000 OH CE2/1.5 CE1/1.5 TYR_25:OH O o phol 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ GLY_26:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA TYR_25:C/1.5 GLY_26:CA C ? pepN 0 2- 0.0000 0 0 8 1.0000 0.0000 C N GLY_26:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_27:N/1.5 GLY_26:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_27:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLY_26:C/1.5 CYS_27:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_27:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA TYR_28:N/1.5 CYS_27:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_27:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_27:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_124:SG TYR_28:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_27:C/1.5 TYR_28:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N TYR_28:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_29:N/1.5 TYR_28:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 TYR_28:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA TYR_28:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB TYR_28:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 TYR_28:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 TYR_28:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 TYR_28:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 TYR_28:CZ C cp phol 0 0 0.0000 0 1 8 1.0000 0.0000 OH CE2/1.5 CE1/1.5 TYR_28:OH O o phol 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ CYS_29:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA TYR_28:C/1.5 CYS_29:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_29:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLY_30:N/1.5 CYS_29:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_29:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_29:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_45:SG GLY_30:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_29:C/1.5 GLY_30:CA C ? pepN 0 2- 0.0000 0 0 8 1.0000 0.0000 C N GLY_30:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LEU_31:N/1.5 GLY_30:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LEU_31:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLY_30:C/1.5 LEU_31:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LEU_31:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLY_32:N/1.5 LEU_31:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LEU_31:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA LEU_31:CG C ? meG 0 1- 0.0000 1 0 8 1.0000 0.0000 CD1 CD2 CB LEU_31:CD1 C ? meD1 0 3- 0.0000 1 0 8 1.0000 0.0000 CG LEU_31:CD2 C ? meD2 0 3- 0.0000 1 0 8 1.0000 0.0000 CG GLY_32:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LEU_31:C/1.5 GLY_32:CA C ? pepN 0 2- 0.0000 0 0 8 1.0000 0.0000 C N GLY_32:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLY_33:N/1.5 GLY_32:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 GLY_33:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLY_32:C/1.5 GLY_33:CA C ? pepN 0 2- 0.0000 0 0 8 1.0000 0.0000 C N GLY_33:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA SER_34:N/1.5 GLY_33:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 SER_34:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLY_33:C/1.5 SER_34:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N SER_34:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLY_35:N/1.5 SER_34:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 SER_34:CB C ? coh 0 2- 0.0000 0 0 8 1.0000 0.0000 OG CA SER_34:OG O o coh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB GLY_35:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA SER_34:C/1.5 GLY_35:CA C ? pepN 0 2- 0.0000 0 0 8 1.0000 0.0000 C N GLY_35:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA THR_36:N/1.5 GLY_35:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 THR_36:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLY_35:C/1.5 THR_36:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N THR_36:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA PRO_37:N THR_36:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 THR_36:CB C ? cBoh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG2 OG1 CA THR_36:OG1 O o cBoh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB THR_36:CG2 C ? meG 0 3- 0.0000 1 0 8 1.0000 0.0000 CB PRO_37:N N n pepN 0 0 0.0000 1 1 8 1.0000 0.0000 CA CD THR_36:C PRO_37:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N PRO_37:CD C ? pepN 0 2- 0.0000 0 0 8 1.0000 0.0000 N CG PRO_37:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA VAL_38:N/1.5 PRO_37:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 PRO_37:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA PRO_37:CG C ? meG 0 2- 0.0000 1 0 8 1.0000 0.0000 CD CB VAL_38:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA PRO_37:C/1.5 VAL_38:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N VAL_38:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASP_39:N/1.5 VAL_38:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 VAL_38:CB C ? meB 0 1- 0.0000 1 0 8 1.0000 0.0000 CG1 CG2 CA VAL_38:CG1 C ? meG1 0 3- 0.0000 1 0 8 1.0000 0.0000 CB VAL_38:CG2 C ? meG2 0 3- 0.0000 1 0 8 1.0000 0.0000 CB ASP_39:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA VAL_38:C/1.5 ASP_39:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASP_39:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLU_40:N/1.5 ASP_39:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASP_39:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASP_39:CG C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 OD2 CB ASP_39:OD1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASP_39:OD2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG GLU_40:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASP_39:C/1.5 GLU_40:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N GLU_40:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LEU_41:N/1.5 GLU_40:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 GLU_40:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA GLU_40:CG C ? meG 0 2- 0.0000 1 0 8 1.0000 0.0000 CD CB GLU_40:CD C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OE1/2.0 OE2 CG GLU_40:OE1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CD/2.0 GLU_40:OE2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CD LEU_41:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLU_40:C/1.5 LEU_41:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LEU_41:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASP_42:N/1.5 LEU_41:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LEU_41:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA LEU_41:CG C ? meG 0 1- 0.0000 1 0 8 1.0000 0.0000 CD1 CD2 CB LEU_41:CD1 C ? meD1 0 3- 0.0000 1 0 8 1.0000 0.0000 CG LEU_41:CD2 C ? meD2 0 3- 0.0000 1 0 8 1.0000 0.0000 CG ASP_42:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LEU_41:C/1.5 ASP_42:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASP_42:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ARG_43:N/1.5 ASP_42:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASP_42:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASP_42:CG C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 OD2 CB ASP_42:OD1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASP_42:OD2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG ARG_43:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASP_42:C/1.5 ARG_43:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ARG_43:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_44:N/1.5 ARG_43:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ARG_43:CB C ? c3nc 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA ARG_43:CG C ? c3nc 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB ARG_43:CD C ? c3nc 0 2- 0.0000 1 0 8 1.0000 0.0000 NE CG ARG_43:NE N n= c3nc 0 0 0.0000 0 0 8 1.0000 0.0000 CZ/2.0 CD ARG_43:CZ C c= c3nc 0 0 0.0000 0 1 8 1.0000 0.0000 NH1 NH2 NE/2.0 ARG_43:NH1 N ? am1 0 2- 0.0000 1 0 8 1.0000 0.0000 CZ ARG_43:NH2 N ? am2 0 2- 0.0000 1 0 8 1.0000 0.0000 CZ CYS_44:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ARG_43:C/1.5 CYS_44:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_44:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_45:N/1.5 CYS_44:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_44:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_44:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_105:SG CYS_45:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_44:C/1.5 CYS_45:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_45:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLU_46:N/1.5 CYS_45:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_45:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_45:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_29:SG GLU_46:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_45:C/1.5 GLU_46:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N GLU_46:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA THR_47:N/1.5 GLU_46:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 GLU_46:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA GLU_46:CG C ? meG 0 2- 0.0000 1 0 8 1.0000 0.0000 CD CB GLU_46:CD C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OE1/2.0 OE2 CG GLU_46:OE1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CD/2.0 GLU_46:OE2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CD THR_47:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLU_46:C/1.5 THR_47:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N THR_47:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA HIS_48:N/1.5 THR_47:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 THR_47:CB C ? cBoh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG2 OG1 CA THR_47:OG1 O o cBoh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB THR_47:CG2 C ? meG 0 3- 0.0000 1 0 8 1.0000 0.0000 CB HIS_48:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA THR_47:C/1.5 HIS_48:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N HIS_48:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASP_49:N/1.5 HIS_48:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 HIS_48:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA HIS_48:CG C c= imid 0 0 0.0000 0 1 8 1.0000 0.0000 ND1 CD2/2.0 CB HIS_48:ND1 N n= imid 0 0 0.0000 0 0 8 1.0000 0.0000 CE1/2.0 CG HIS_48:CD2 C ? imid 0 1- 0.0000 0 0 8 1.0000 0.0000 CG/2.0 NE2 HIS_48:CE1 C ? imid 0 1- 0.0000 1 0 8 1.0000 0.0000 NE2 ND1/2.0 HIS_48:NE2 N ? imid 0 1- 0.0000 0 0 8 1.0000 0.0000 CD2 CE1 ASP_49:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA HIS_48:C/1.5 ASP_49:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASP_49:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_50:N/1.5 ASP_49:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASP_49:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASP_49:CG C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 OD2 CB ASP_49:OD1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASP_49:OD2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG ASN_50:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASP_49:C/1.5 ASN_50:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_50:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_51:N/1.5 ASN_50:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_50:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_50:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_50:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_50:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CYS_51:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASN_50:C/1.5 CYS_51:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_51:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA TYR_52:N/1.5 CYS_51:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_51:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_51:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_98:SG TYR_52:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_51:C/1.5 TYR_52:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N TYR_52:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ARG_53:N/1.5 TYR_52:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 TYR_52:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA TYR_52:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB TYR_52:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 TYR_52:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 TYR_52:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 TYR_52:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 TYR_52:CZ C cp phol 0 0 0.0000 0 1 8 1.0000 0.0000 OH CE2/1.5 CE1/1.5 TYR_52:OH O o phol 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ ARG_53:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA TYR_52:C/1.5 ARG_53:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ARG_53:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASP_54:N/1.5 ARG_53:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ARG_53:CB C ? c3nc 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA ARG_53:CG C ? c3nc 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB ARG_53:CD C ? c3nc 0 2- 0.0000 1 0 8 1.0000 0.0000 NE CG ARG_53:NE N n= c3nc 0 0 0.0000 0 0 8 1.0000 0.0000 CZ/2.0 CD ARG_53:CZ C c= c3nc 0 0 0.0000 0 1 8 1.0000 0.0000 NH1 NH2 NE/2.0 ARG_53:NH1 N ? am1 0 2- 0.0000 1 0 8 1.0000 0.0000 CZ ARG_53:NH2 N ? am2 0 2- 0.0000 1 0 8 1.0000 0.0000 CZ ASP_54:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ARG_53:C/1.5 ASP_54:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASP_54:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ALA_55:N/1.5 ASP_54:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASP_54:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASP_54:CG C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 OD2 CB ASP_54:OD1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASP_54:OD2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG ALA_55:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASP_54:C/1.5 ALA_55:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ALA_55:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LYS_56:N/1.5 ALA_55:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ALA_55:CB C ? meB 0 3- 0.0000 1 0 8 1.0000 0.0000 CA LYS_56:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ALA_55:C/1.5 LYS_56:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LYS_56:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_57:N/1.5 LYS_56:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LYS_56:CB C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA LYS_56:CG C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB LYS_56:CD C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE CG LYS_56:CE C ? c4n+ 0 2- 0.0000 1 0 8 1.0000 0.0000 NZ CD LYS_56:NZ N ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE ASN_57:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LYS_56:C/1.5 ASN_57:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_57:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LEU_58:N/1.5 ASN_57:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_57:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_57:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_57:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_57:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 LEU_58:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASN_57:C/1.5 LEU_58:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LEU_58:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASP_59:N/1.5 LEU_58:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LEU_58:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA LEU_58:CG C ? meG 0 1- 0.0000 1 0 8 1.0000 0.0000 CD1 CD2 CB LEU_58:CD1 C ? meD1 0 3- 0.0000 1 0 8 1.0000 0.0000 CG LEU_58:CD2 C ? meD2 0 3- 0.0000 1 0 8 1.0000 0.0000 CG ASP_59:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LEU_58:C/1.5 ASP_59:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASP_59:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA SER_60:N/1.5 ASP_59:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASP_59:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASP_59:CG C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 OD2 CB ASP_59:OD1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASP_59:OD2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG SER_60:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASP_59:C/1.5 SER_60:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N SER_60:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_61:N/1.5 SER_60:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 SER_60:CB C ? coh 0 2- 0.0000 0 0 8 1.0000 0.0000 OG CA SER_60:OG O o coh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB CYS_61:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA SER_60:C/1.5 CYS_61:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_61:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LYS_62:N/1.5 CYS_61:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_61:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_61:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_91:SG LYS_62:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_61:C/1.5 LYS_62:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LYS_62:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA PHE_63:N/1.5 LYS_62:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LYS_62:CB C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA LYS_62:CG C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB LYS_62:CD C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE CG LYS_62:CE C ? c4n+ 0 2- 0.0000 1 0 8 1.0000 0.0000 NZ CD LYS_62:NZ N ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE PHE_63:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LYS_62:C/1.5 PHE_63:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N PHE_63:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LEU_64:N/1.5 PHE_63:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 PHE_63:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA PHE_63:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB PHE_63:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 PHE_63:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 PHE_63:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 PHE_63:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 PHE_63:CZ C ? arZ 0 1- 0.0000 1 0 8 1.0000 0.0000 CE2/1.5 CE1/1.5 LEU_64:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA PHE_63:C/1.5 LEU_64:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LEU_64:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA VAL_65:N/1.5 LEU_64:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LEU_64:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA LEU_64:CG C ? meG 0 1- 0.0000 1 0 8 1.0000 0.0000 CD1 CD2 CB LEU_64:CD1 C ? meD1 0 3- 0.0000 1 0 8 1.0000 0.0000 CG LEU_64:CD2 C ? meD2 0 3- 0.0000 1 0 8 1.0000 0.0000 CG VAL_65:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LEU_64:C/1.5 VAL_65:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N VAL_65:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASP_66:N/1.5 VAL_65:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 VAL_65:CB C ? meB 0 1- 0.0000 1 0 8 1.0000 0.0000 CG1 CG2 CA VAL_65:CG1 C ? meG1 0 3- 0.0000 1 0 8 1.0000 0.0000 CB VAL_65:CG2 C ? meG2 0 3- 0.0000 1 0 8 1.0000 0.0000 CB ASP_66:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA VAL_65:C/1.5 ASP_66:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASP_66:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_67:N/1.5 ASP_66:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASP_66:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASP_66:CG C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 OD2 CB ASP_66:OD1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASP_66:OD2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG ASN_67:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASP_66:C/1.5 ASN_67:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_67:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA PRO_68:N ASN_67:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_67:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_67:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_67:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_67:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 PRO_68:N N n pepN 0 0 0.0000 1 1 8 1.0000 0.0000 CA CD ASN_67:C PRO_68:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N PRO_68:CD C ? pepN 0 2- 0.0000 0 0 8 1.0000 0.0000 N CG PRO_68:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA TYR_69:N/1.5 PRO_68:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 PRO_68:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA PRO_68:CG C ? meG 0 2- 0.0000 1 0 8 1.0000 0.0000 CD CB TYR_69:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA PRO_68:C/1.5 TYR_69:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N TYR_69:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA THR_70:N/1.5 TYR_69:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 TYR_69:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA TYR_69:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB TYR_69:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 TYR_69:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 TYR_69:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 TYR_69:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 TYR_69:CZ C cp phol 0 0 0.0000 0 1 8 1.0000 0.0000 OH CE2/1.5 CE1/1.5 TYR_69:OH O o phol 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ THR_70:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA TYR_69:C/1.5 THR_70:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N THR_70:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLU_71:N/1.5 THR_70:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 THR_70:CB C ? cBoh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG2 OG1 CA THR_70:OG1 O o cBoh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB THR_70:CG2 C ? meG 0 3- 0.0000 1 0 8 1.0000 0.0000 CB GLU_71:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA THR_70:C/1.5 GLU_71:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N GLU_71:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA SER_72:N/1.5 GLU_71:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 GLU_71:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA GLU_71:CG C ? meG 0 2- 0.0000 1 0 8 1.0000 0.0000 CD CB GLU_71:CD C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OE1/2.0 OE2 CG GLU_71:OE1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CD/2.0 GLU_71:OE2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CD SER_72:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLU_71:C/1.5 SER_72:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N SER_72:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA TYR_73:N/1.5 SER_72:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 SER_72:CB C ? coh 0 2- 0.0000 0 0 8 1.0000 0.0000 OG CA SER_72:OG O o coh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB TYR_73:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA SER_72:C/1.5 TYR_73:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N TYR_73:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA SER_74:N/1.5 TYR_73:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 TYR_73:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA TYR_73:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB TYR_73:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 TYR_73:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 TYR_73:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 TYR_73:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 TYR_73:CZ C cp phol 0 0 0.0000 0 1 8 1.0000 0.0000 OH CE2/1.5 CE1/1.5 TYR_73:OH O o phol 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ SER_74:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA TYR_73:C/1.5 SER_74:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N SER_74:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA TYR_75:N/1.5 SER_74:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 SER_74:CB C ? coh 0 2- 0.0000 0 0 8 1.0000 0.0000 OG CA SER_74:OG O o coh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB TYR_75:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA SER_74:C/1.5 TYR_75:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N TYR_75:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA SER_76:N/1.5 TYR_75:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 TYR_75:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA TYR_75:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB TYR_75:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 TYR_75:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 TYR_75:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 TYR_75:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 TYR_75:CZ C cp phol 0 0 0.0000 0 1 8 1.0000 0.0000 OH CE2/1.5 CE1/1.5 TYR_75:OH O o phol 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ SER_76:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA TYR_75:C/1.5 SER_76:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N SER_76:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_77:N/1.5 SER_76:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 SER_76:CB C ? coh 0 2- 0.0000 0 0 8 1.0000 0.0000 OG CA SER_76:OG O o coh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB CYS_77:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA SER_76:C/1.5 CYS_77:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_77:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA SER_78:N/1.5 CYS_77:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_77:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_77:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_11:SG SER_78:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_77:C/1.5 SER_78:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N SER_78:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_79:N/1.5 SER_78:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 SER_78:CB C ? coh 0 2- 0.0000 0 0 8 1.0000 0.0000 OG CA SER_78:OG O o coh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB ASN_79:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA SER_78:C/1.5 ASN_79:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_79:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA THR_80:N/1.5 ASN_79:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_79:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_79:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_79:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_79:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 THR_80:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASN_79:C/1.5 THR_80:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N THR_80:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLU_81:N/1.5 THR_80:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 THR_80:CB C ? cBoh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG2 OG1 CA THR_80:OG1 O o cBoh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB THR_80:CG2 C ? meG 0 3- 0.0000 1 0 8 1.0000 0.0000 CB GLU_81:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA THR_80:C/1.5 GLU_81:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N GLU_81:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ILE_82:N/1.5 GLU_81:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 GLU_81:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA GLU_81:CG C ? meG 0 2- 0.0000 1 0 8 1.0000 0.0000 CD CB GLU_81:CD C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OE1/2.0 OE2 CG GLU_81:OE1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CD/2.0 GLU_81:OE2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CD ILE_82:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLU_81:C/1.5 ILE_82:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ILE_82:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA THR_83:N/1.5 ILE_82:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ILE_82:CB C ? meB 0 1- 0.0000 1 0 8 1.0000 0.0000 CG2 CG1 CA ILE_82:CG1 C ? meG1 0 2- 0.0000 1 0 8 1.0000 0.0000 CD1 CB ILE_82:CG2 C ? meG2 0 3- 0.0000 1 0 8 1.0000 0.0000 CB ILE_82:CD1 C ? meD1 0 3- 0.0000 1 0 8 1.0000 0.0000 CG1 THR_83:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ILE_82:C/1.5 THR_83:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N THR_83:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_84:N/1.5 THR_83:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 THR_83:CB C ? cBoh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG2 OG1 CA THR_83:OG1 O o cBoh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB THR_83:CG2 C ? meG 0 3- 0.0000 1 0 8 1.0000 0.0000 CB CYS_84:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA THR_83:C/1.5 CYS_84:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_84:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_85:N/1.5 CYS_84:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_84:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_84:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_96:SG ASN_85:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_84:C/1.5 ASN_85:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_85:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA SER_86:N/1.5 ASN_85:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_85:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_85:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_85:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_85:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 SER_86:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASN_85:C/1.5 SER_86:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N SER_86:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LYS_87:N/1.5 SER_86:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 SER_86:CB C ? coh 0 2- 0.0000 0 0 8 1.0000 0.0000 OG CA SER_86:OG O o coh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB LYS_87:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA SER_86:C/1.5 LYS_87:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LYS_87:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_88:N/1.5 LYS_87:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LYS_87:CB C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA LYS_87:CG C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB LYS_87:CD C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE CG LYS_87:CE C ? c4n+ 0 2- 0.0000 1 0 8 1.0000 0.0000 NZ CD LYS_87:NZ N ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE ASN_88:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LYS_87:C/1.5 ASN_88:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_88:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_89:N/1.5 ASN_88:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_88:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_88:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_88:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_88:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 ASN_89:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASN_88:C/1.5 ASN_89:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_89:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ALA_90:N/1.5 ASN_89:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_89:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_89:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_89:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_89:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 ALA_90:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASN_89:C/1.5 ALA_90:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ALA_90:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_91:N/1.5 ALA_90:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ALA_90:CB C ? meB 0 3- 0.0000 1 0 8 1.0000 0.0000 CA CYS_91:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ALA_90:C/1.5 CYS_91:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_91:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLU_92:N/1.5 CYS_91:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_91:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_91:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_61:SG GLU_92:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_91:C/1.5 GLU_92:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N GLU_92:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ALA_93:N/1.5 GLU_92:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 GLU_92:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA GLU_92:CG C ? meG 0 2- 0.0000 1 0 8 1.0000 0.0000 CD CB GLU_92:CD C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OE1/2.0 OE2 CG GLU_92:OE1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CD/2.0 GLU_92:OE2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CD ALA_93:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLU_92:C/1.5 ALA_93:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ALA_93:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA PHE_94:N/1.5 ALA_93:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ALA_93:CB C ? meB 0 3- 0.0000 1 0 8 1.0000 0.0000 CA PHE_94:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ALA_93:C/1.5 PHE_94:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N PHE_94:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ILE_95:N/1.5 PHE_94:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 PHE_94:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA PHE_94:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB PHE_94:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 PHE_94:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 PHE_94:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 PHE_94:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 PHE_94:CZ C ? arZ 0 1- 0.0000 1 0 8 1.0000 0.0000 CE2/1.5 CE1/1.5 ILE_95:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA PHE_94:C/1.5 ILE_95:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ILE_95:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_96:N/1.5 ILE_95:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ILE_95:CB C ? meB 0 1- 0.0000 1 0 8 1.0000 0.0000 CG2 CG1 CA ILE_95:CG1 C ? meG1 0 2- 0.0000 1 0 8 1.0000 0.0000 CD1 CB ILE_95:CG2 C ? meG2 0 3- 0.0000 1 0 8 1.0000 0.0000 CB ILE_95:CD1 C ? meD1 0 3- 0.0000 1 0 8 1.0000 0.0000 CG1 CYS_96:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ILE_95:C/1.5 CYS_96:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_96:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_97:N/1.5 CYS_96:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_96:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_96:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_84:SG ASN_97:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_96:C/1.5 ASN_97:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_97:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_98:N/1.5 ASN_97:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_97:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_97:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_97:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_97:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CYS_98:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASN_97:C/1.5 CYS_98:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_98:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASP_99:N/1.5 CYS_98:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_98:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_98:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_51:SG ASP_99:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_98:C/1.5 ASP_99:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASP_99:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ARG_100:N/1.5 ASP_99:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASP_99:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASP_99:CG C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 OD2 CB ASP_99:OD1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASP_99:OD2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG ARG_100:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASP_99:C/1.5 ARG_100:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ARG_100:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_101:N/1.5 ARG_100:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ARG_100:CB C ? c3nc 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA ARG_100:CG C ? c3nc 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB ARG_100:CD C ? c3nc 0 2- 0.0000 1 0 8 1.0000 0.0000 NE CG ARG_100:NE N n= c3nc 0 0 0.0000 0 0 8 1.0000 0.0000 CZ/2.0 CD ARG_100:CZ C c= c3nc 0 0 0.0000 0 1 8 1.0000 0.0000 NH1 NH2 NE/2.0 ARG_100:NH1 N ? am1 0 2- 0.0000 1 0 8 1.0000 0.0000 CZ ARG_100:NH2 N ? am2 0 2- 0.0000 1 0 8 1.0000 0.0000 CZ ASN_101:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ARG_100:C/1.5 ASN_101:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_101:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ALA_102:N/1.5 ASN_101:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_101:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_101:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_101:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_101:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 ALA_102:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASN_101:C/1.5 ALA_102:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ALA_102:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ALA_103:N/1.5 ALA_102:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ALA_102:CB C ? meB 0 3- 0.0000 1 0 8 1.0000 0.0000 CA ALA_103:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ALA_102:C/1.5 ALA_103:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ALA_103:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ILE_104:N/1.5 ALA_103:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ALA_103:CB C ? meB 0 3- 0.0000 1 0 8 1.0000 0.0000 CA ILE_104:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ALA_103:C/1.5 ILE_104:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ILE_104:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_105:N/1.5 ILE_104:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ILE_104:CB C ? meB 0 1- 0.0000 1 0 8 1.0000 0.0000 CG2 CG1 CA ILE_104:CG1 C ? meG1 0 2- 0.0000 1 0 8 1.0000 0.0000 CD1 CB ILE_104:CG2 C ? meG2 0 3- 0.0000 1 0 8 1.0000 0.0000 CB ILE_104:CD1 C ? meD1 0 3- 0.0000 1 0 8 1.0000 0.0000 CG1 CYS_105:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ILE_104:C/1.5 CYS_105:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_105:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA PHE_106:N/1.5 CYS_105:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_105:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_105:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_44:SG PHE_106:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA CYS_105:C/1.5 PHE_106:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N PHE_106:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA SER_107:N/1.5 PHE_106:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 PHE_106:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA PHE_106:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB PHE_106:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 PHE_106:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 PHE_106:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 PHE_106:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 PHE_106:CZ C ? arZ 0 1- 0.0000 1 0 8 1.0000 0.0000 CE2/1.5 CE1/1.5 SER_107:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA PHE_106:C/1.5 SER_107:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N SER_107:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LYS_108:N/1.5 SER_107:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 SER_107:CB C ? coh 0 2- 0.0000 0 0 8 1.0000 0.0000 OG CA SER_107:OG O o coh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB LYS_108:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA SER_107:C/1.5 LYS_108:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LYS_108:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ALA_109:N/1.5 LYS_108:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LYS_108:CB C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA LYS_108:CG C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB LYS_108:CD C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE CG LYS_108:CE C ? c4n+ 0 2- 0.0000 1 0 8 1.0000 0.0000 NZ CD LYS_108:NZ N ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE ALA_109:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LYS_108:C/1.5 ALA_109:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ALA_109:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA PRO_110:N ALA_109:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ALA_109:CB C ? meB 0 3- 0.0000 1 0 8 1.0000 0.0000 CA PRO_110:N N n pepN 0 0 0.0000 1 1 8 1.0000 0.0000 CA CD ALA_109:C PRO_110:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N PRO_110:CD C ? pepN 0 2- 0.0000 0 0 8 1.0000 0.0000 N CG PRO_110:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA TYR_111:N/1.5 PRO_110:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 PRO_110:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA PRO_110:CG C ? meG 0 2- 0.0000 1 0 8 1.0000 0.0000 CD CB TYR_111:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA PRO_110:C/1.5 TYR_111:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N TYR_111:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_112:N/1.5 TYR_111:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 TYR_111:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA TYR_111:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB TYR_111:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 TYR_111:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 TYR_111:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 TYR_111:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 TYR_111:CZ C cp phol 0 0 0.0000 0 1 8 1.0000 0.0000 OH CE2/1.5 CE1/1.5 TYR_111:OH O o phol 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ ASN_112:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA TYR_111:C/1.5 ASN_112:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_112:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LYS_113:N/1.5 ASN_112:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_112:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_112:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_112:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_112:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 LYS_113:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASN_112:C/1.5 LYS_113:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LYS_113:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA GLU_114:N/1.5 LYS_113:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LYS_113:CB C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA LYS_113:CG C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB LYS_113:CD C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE CG LYS_113:CE C ? c4n+ 0 2- 0.0000 1 0 8 1.0000 0.0000 NZ CD LYS_113:NZ N ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE GLU_114:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LYS_113:C/1.5 GLU_114:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N GLU_114:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA HIS_115:N/1.5 GLU_114:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 GLU_114:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA GLU_114:CG C ? meG 0 2- 0.0000 1 0 8 1.0000 0.0000 CD CB GLU_114:CD C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OE1/2.0 OE2 CG GLU_114:OE1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CD/2.0 GLU_114:OE2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CD HIS_115:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA GLU_114:C/1.5 HIS_115:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N HIS_115:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LYS_116:N/1.5 HIS_115:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 HIS_115:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA HIS_115:CG C c= imid 0 0 0.0000 0 1 8 1.0000 0.0000 ND1 CD2/2.0 CB HIS_115:ND1 N n= imid 0 0 0.0000 0 0 8 1.0000 0.0000 CE1/2.0 CG HIS_115:CD2 C ? imid 0 1- 0.0000 0 0 8 1.0000 0.0000 CG/2.0 NE2 HIS_115:CE1 C ? imid 0 1- 0.0000 1 0 8 1.0000 0.0000 NE2 ND1/2.0 HIS_115:NE2 N ? imid 0 1- 0.0000 0 0 8 1.0000 0.0000 CD2 CE1 LYS_116:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA HIS_115:C/1.5 LYS_116:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LYS_116:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASN_117:N/1.5 LYS_116:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LYS_116:CB C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA LYS_116:CG C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB LYS_116:CD C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE CG LYS_116:CE C ? c4n+ 0 2- 0.0000 1 0 8 1.0000 0.0000 NZ CD LYS_116:NZ N ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE ASN_117:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LYS_116:C/1.5 ASN_117:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASN_117:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LEU_118:N/1.5 ASN_117:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASN_117:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASN_117:CG C c' coG 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 ND2/1.5 CB ASN_117:OD1 O o' coG 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASN_117:ND2 N ? amD 0 0 0.0000 1 0 8 1.0000 0.0000 CG/1.5 LEU_118:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASN_117:C/1.5 LEU_118:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LEU_118:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA ASP_119:N/1.5 LEU_118:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LEU_118:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA LEU_118:CG C ? meG 0 1- 0.0000 1 0 8 1.0000 0.0000 CD1 CD2 CB LEU_118:CD1 C ? meD1 0 3- 0.0000 1 0 8 1.0000 0.0000 CG LEU_118:CD2 C ? meD2 0 3- 0.0000 1 0 8 1.0000 0.0000 CG ASP_119:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LEU_118:C/1.5 ASP_119:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N ASP_119:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA THR_120:N/1.5 ASP_119:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 ASP_119:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA ASP_119:CG C c- cooh 0 0 0.0000 1 1 8 1.0000 0.0000 OD1/2.0 OD2 CB ASP_119:OD1 O o- cooh 0 0 0.0000 0 0 8 1.0000 0.0000 CG/2.0 ASP_119:OD2 O o- cooh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG THR_120:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA ASP_119:C/1.5 THR_120:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N THR_120:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LYS_121:N/1.5 THR_120:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 THR_120:CB C ? cBoh 0 1- 0.0000 0 0 8 1.0000 0.0000 CG2 OG1 CA THR_120:OG1 O o cBoh 0 1- 0.0000 1 0 8 1.0000 0.0000 CB THR_120:CG2 C ? meG 0 3- 0.0000 1 0 8 1.0000 0.0000 CB LYS_121:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA THR_120:C/1.5 LYS_121:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LYS_121:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA LYS_122:N/1.5 LYS_121:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LYS_121:CB C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA LYS_121:CG C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB LYS_121:CD C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE CG LYS_121:CE C ? c4n+ 0 2- 0.0000 1 0 8 1.0000 0.0000 NZ CD LYS_121:NZ N ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE LYS_122:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LYS_121:C/1.5 LYS_122:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N LYS_122:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA TYR_123:N/1.5 LYS_122:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 LYS_122:CB C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CG CA LYS_122:CG C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CD CB LYS_122:CD C ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE CG LYS_122:CE C ? c4n+ 0 2- 0.0000 1 0 8 1.0000 0.0000 NZ CD LYS_122:NZ N ? c4n+ 0 2- 0.0000 0 0 8 1.0000 0.0000 CE TYR_123:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA LYS_122:C/1.5 TYR_123:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N TYR_123:C C c' pepC 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 CA CYS_124:N/1.5 TYR_123:O O o' pepC 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 TYR_123:CB C ? meB 0 2- 0.0000 1 0 8 1.0000 0.0000 CG CA TYR_123:CG C cp arG 0 0 0.0000 1 1 8 1.0000 0.0000 CD1/1.5 CD2/1.5 CB TYR_123:CD1 C ? arD1 0 1- 0.0000 1 0 8 1.0000 0.0000 CE1/1.5 CG/1.5 TYR_123:CD2 C ? arD2 0 1- 0.0000 1 0 8 1.0000 0.0000 CG/1.5 CE2/1.5 TYR_123:CE1 C ? arE1 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ/1.5 CD1/1.5 TYR_123:CE2 C ? arE2 0 1- 0.0000 1 0 8 1.0000 0.0000 CD2/1.5 CZ/1.5 TYR_123:CZ C cp phol 0 0 0.0000 0 1 8 1.0000 0.0000 OH CE2/1.5 CE1/1.5 TYR_123:OH O o phol 0 1- 0.0000 1 0 8 1.0000 0.0000 CZ CYS_124:N N n pepN 0 0 0.0000 1 0 8 1.0000 0.0000 CA TYR_123:C/1.5 CYS_124:CA C ? pepN 0 1- 0.0000 0 0 8 1.0000 0.0000 C CB N CYS_124:C C c- pep- 0 0 0.0000 1 1 8 1.0000 0.0000 O/2.0 OXT CA CYS_124:O O o- pep- 0 0 0.0000 0 0 8 1.0000 0.0000 C/2.0 CYS_124:OXT O o- pep- 0 1- 0.0000 0 0 8 1.0000 0.0000 C CYS_124:CB C ? cs 0 2- 0.0000 1 0 8 1.0000 0.0000 SG CA CYS_124:SG S s1 cs 0 0 0.0000 0 0 8 1.0000 0.0000 CB CYS_27:SG CA_125:C1 C ? CA 0 4- 0.0000 0 0 8 1.0000 0.0000 #atomset @quartet torsion *:*_*:psi N CA C *:N @quartet torsion *:*_*:omeg CA C *:N *:CA @quartet torsion *:*_*:phi *:C N CA C @quartet torsion *:*_*:chi1 N CA CB CG @quartet torsion *:*_*:chi2 CA CB CG CD1 @quartet torsion *:LEU_*:ch2' CA CB CG CD2 @quartet torsion *:*_*:chi2 CA CB CG CD @quartet torsion *:GLN_4:chi3 CB CG CD NE2 @quartet torsion *:ARG_*:chi3 CB CG CD NE @quartet torsion *:ARG_*:chi4 CG CD NE CZ @quartet torsion *:ARG_*:chi5 CD NE CZ NH1 @quartet torsion *:SER_*:chi1 N CA CB OG @quartet torsion *:MET_*:chi2 CA CB CG SD @quartet torsion *:MET_*:chi3 CB CG SD CE @quartet torsion *:*_*:chi1 N CA CB CG1 @quartet torsion *:ILE_*:chi2 CA CB CG1 CD1 @quartet torsion *:LYS_*:chi3 CB CG CD CE @quartet torsion *:LYS_*:chi4 CG CD CE NZ @quartet torsion *:CYS_*:chi1 N CA CB SG @quartet torsion *:HIS_*:chi2 CA CB CG ND1 @quartet torsion *:ASP_*:chi2 CA CB CG OD2 @quartet torsion *:ASN_*:chi2 CA CB CG ND2 @quartet torsion *:THR_*:chi1 N CA CB OG1 @quartet torsion *:GLU_*:chi3 CB CG CD OE2 @quartet torsion *:CYS_124:chi1 N CA CB OXT #end
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