按行与列查看PDB格式，最好使用代码编辑器方便查看，显示清晰

VScode插件Protein Viewer辅助显示颜色

PDB格式代码的特点：按行按列整齐，字符示意清晰，非常便于人类读取

这正是PDB格式在蛋白质这类生物大分子的晶体结构表示上无可替代的一点，无论是CIF还是mmCIF都无法做到如此简单清晰地显示晶体结构，从而让人在代码层面直接修改变得非常简单

建议：多看，多琢磨，逐渐会从习惯用可视化软件打开PDB变成用文本编辑器打开PDB

下面将以PDB ID:3HTB为例介绍

HEADER    HYDROLASE                               11-JUN-09   3HTB
TITLE     2-PROPYLPHENOL IN COMPLEX WITH T4 LYSOZYME L99A/M102Q
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: LYSOZYME;
COMPND   3 CHAIN: A;
COMPND   4 SYNONYM: LYSIS PROTEIN, MURAMIDASE, ENDOLYSIN;
COMPND   5 EC: 3.2.1.17;
COMPND   6 ENGINEERED: YES;
COMPND   7 MUTATION: YES
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE T4;
SOURCE   3 ORGANISM_COMMON: BACTERIOPHAGE T4;
SOURCE   4 ORGANISM_TAXID: 10665;
SOURCE   5 STRAIN: ENTEROBACTERIA PHAGE T4 SENSU LATO;
SOURCE   6 GENE: E;
SOURCE   7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: M13
KEYWDS    HYDROLASE, GLYCOSIDASE, BACTERIOLYTIC ENZYME, ANTIMICROBIAL
EXPDTA    X-RAY DIFFRACTION
AUTHOR    S.E.BOYCE,D.L.MOBLEY,G.J.ROCKLIN,A.P.GRAVES,K.A.DILL,B.K.SHOICHET
REVDAT   3   13-OCT-21 3HTB    1       REMARK SEQADV
REVDAT   2   22-DEC-09 3HTB    1       JRNL
REVDAT   1   03-NOV-09 3HTB    0
JRNL        AUTH   S.E.BOYCE,D.L.MOBLEY,G.J.ROCKLIN,A.P.GRAVES,K.A.DILL,
JRNL        AUTH 2 B.K.SHOICHET
JRNL        TITL   PREDICTING LIGAND BINDING AFFINITY WITH ALCHEMICAL FREE
JRNL        TITL 2 ENERGY METHODS IN A POLAR MODEL BINDING SITE.
JRNL        REF    J.MOL.BIOL.                   V. 394   747 2009
JRNL        REFN                   ISSN 0022-2836
JRNL        PMID   19782087
JRNL        DOI    10.1016/J.JMB.2009.09.049
REMARK   2
REMARK   2 RESOLUTION.    1.81 ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : REFMAC 5.2.0019
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN
REMARK   3
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.81
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 28.63
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.1
REMARK   3   NUMBER OF REFLECTIONS             : 17605
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.198
REMARK   3   R VALUE            (WORKING SET) : 0.197
REMARK   3   FREE R VALUE                     : 0.245
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 2.000
REMARK   3   FREE R VALUE TEST SET COUNT      : 359
REMARK   3
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
REMARK   3   TOTAL NUMBER OF BINS USED           : 20
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.81
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.86
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1358
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.0
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2740
REMARK   3   BIN FREE R VALUE SET COUNT          : 27
REMARK   3   BIN FREE R VALUE                    : 0.3890
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 1300
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 24
REMARK   3   SOLVENT ATOMS            : 220
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : NULL
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 15.44
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : 0.08000
REMARK   3    B22 (A**2) : 0.08000
REMARK   3    B33 (A**2) : -0.13000
REMARK   3    B12 (A**2) : 0.04000
REMARK   3    B13 (A**2) : 0.00000
REMARK   3    B23 (A**2) : 0.00000
REMARK   3
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.
REMARK   3   ESU BASED ON R VALUE                            (A): 0.139
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.137
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.115
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.962
REMARK   3
REMARK   3 CORRELATION COEFFICIENTS.
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.936
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.902
REMARK   3
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1416 ; 0.024 ; 0.022
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1918 ; 1.966 ; 1.964
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   181 ; 6.290 ; 5.000
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    72 ;34.449 ;23.333
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   266 ;13.427 ;15.000
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    16 ;16.649 ;15.000
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   207 ; 0.144 ; 0.200
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1075 ; 0.010 ; 0.020
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   832 ; 0.219 ; 0.200
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):   968 ; 0.313 ; 0.200
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   211 ; 0.184 ; 0.200
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    41 ; 0.193 ; 0.200
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    21 ; 0.155 ; 0.200
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL
REMARK   3
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):   867 ; 1.242 ; 1.500
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1351 ; 1.686 ; 2.000
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   636 ; 3.024 ; 3.000
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   557 ; 4.175 ; 4.500
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL
REMARK   3
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL
REMARK   3
REMARK   3  NCS RESTRAINTS STATISTICS
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL
REMARK   3
REMARK   3  TLS DETAILS
REMARK   3   NUMBER OF TLS GROUPS  : NULL
REMARK   3
REMARK   3  BULK SOLVENT MODELLING.
REMARK   3   METHOD USED : MASK
REMARK   3   PARAMETERS FOR MASK CALCULATION
REMARK   3   VDW PROBE RADIUS   : 1.20
REMARK   3   ION PROBE RADIUS   : 0.80
REMARK   3   SHRINKAGE RADIUS   : 0.80
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING
REMARK   3  POSITIONS
REMARK   4
REMARK   4 3HTB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JUN-09.
REMARK 100 THE DEPOSITION ID IS D_1000053557.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION
REMARK 200  DATE OF DATA COLLECTION        : 01-JUL-08
REMARK 200  TEMPERATURE           (KELVIN) : 296
REMARK 200  PH                             : 6.5
REMARK 200  NUMBER OF CRYSTALS USED        : 1
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : Y
REMARK 200  RADIATION SOURCE               : ALS
REMARK 200  BEAMLINE                       : 8.3.1
REMARK 200  X-RAY GENERATOR MODEL          : NULL
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.11589
REMARK 200  MONOCHROMATOR                  : NULL
REMARK 200  OPTICS                         : NULL
REMARK 200
REMARK 200  DETECTOR TYPE                  : CCD
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200  DATA SCALING SOFTWARE          : XSCALE, XDS
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 17966
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.810
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.1
REMARK 200  DATA REDUNDANCY                : 8.430
REMARK 200  R MERGE                    (I) : 0.06500
REMARK 200  R SYM                      (I) : NULL
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 22.4800
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.81
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.86
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0
REMARK 200  DATA REDUNDANCY IN SHELL       : 8.96
REMARK 200  R MERGE FOR SHELL          (I) : 0.32300
REMARK 200  R SYM FOR SHELL            (I) : NULL
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 5.600
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: REFMAC
REMARK 200 SOFTWARE USED: REFMAC
REMARK 200 STARTING MODEL: PDB ENTRY 1LGU
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): 54.24
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.69
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 2.2M SODIUM-POTASSIUM PHOSPHATE, 0.05M
REMARK 280  BETA-MERCAPTOETHANOL, 0.05M 2-HYDROXYETHYLDISULFIDE, PH 6.5,
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 2 1
REMARK 290
REMARK 290      SYMOP   SYMMETRY
REMARK 290     NNNMMM   OPERATOR
REMARK 290       1555   X,Y,Z
REMARK 290       2555   -Y,X-Y,Z+2/3
REMARK 290       3555   -X+Y,-X,Z+1/3
REMARK 290       4555   Y,X,-Z
REMARK 290       5555   X-Y,-Y,-Z+1/3
REMARK 290       6555   -X,-X+Y,-Z+2/3
REMARK 290
REMARK 290     WHERE NNN -> OPERATOR NUMBER
REMARK 290           MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       64.40667
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       32.20333
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       32.20333
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       64.40667
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465   M RES C SSSEQI
REMARK 465     LEU A   164
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE
REMARK 500   O    HOH A   169     O    HOH A   171              1.94
REMARK 500   O    HOH A   169     O    HOH A   170              2.00
REMARK 500   OD2  ASP A   144     O    HOH A   204              2.17
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500  M RES CSSEQI        PSI       PHI
REMARK 500    ILE A  29       73.04   -102.59
REMARK 500    PHE A 114       53.59    -67.63
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 165
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 166
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE JZ4 A 167
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1LGU   RELATED DB: PDB
REMARK 900 RELATED ID: 3HT6   RELATED DB: PDB
REMARK 900 RELATED ID: 3HT7   RELATED DB: PDB
REMARK 900 RELATED ID: 3HT8   RELATED DB: PDB
REMARK 900 RELATED ID: 3HT9   RELATED DB: PDB
REMARK 900 RELATED ID: 3HTD   RELATED DB: PDB
REMARK 900 RELATED ID: 3HTF   RELATED DB: PDB
REMARK 900 RELATED ID: 3HTG   RELATED DB: PDB
REMARK 900 RELATED ID: 3HU8   RELATED DB: PDB
REMARK 900 RELATED ID: 3HU9   RELATED DB: PDB
REMARK 900 RELATED ID: 3HUA   RELATED DB: PDB
REMARK 900 RELATED ID: 3HUK   RELATED DB: PDB
REMARK 900 RELATED ID: 3HUQ   RELATED DB: PDB                                   

第一部分 标题

HEADER

OBSLTE

TITLE

SPLT

CAVEAT

COMPND

SOURCE

KEYWDS

EXPDTA

NUMMDL

MDLTYP

AUTHOR

REVDAT

SPRSDE

JRNL

REMARKS

下面对部分行头做详细介绍

HEADER

The HEADER record uniquely identifies a PDB entry through the idCode field. This record also provides a classification for the entry. Finally, it contains the date when the coordinates were deposited to the PDB archive.

包含此PDB记录的ID号，分类，归档日期

HEADER    HYDROLASE                               11-JUN-09   3HTB              

1-6列 “HEADER”

11-50列 分子类目

51-59列 归档日期，即PDB官方收到这份记录的时间

63-66列 ID号 每份PDB记录独有

在这里说的“记录”可以理解为这个分子，但我之所以不说“分子”是因为同样一个分子，可以有好几份记录，出自不同的作者、不同的实验方法，每份记录也是各自拥有独立ID号的

关于HEADER的分子类型可以和KEYWDS联系起来看。

TITLE

The TITLE record contains a title for the experiment or analysis that is represented in the entry.It should identify an entry in the same way that a citation title identifies a publication.

包含这份PDB记录所用到的实验或分析的标题，并且与引文标题标识出版物的方式相同

TITLE     2-PROPYLPHENOL IN COMPLEX WITH T4 LYSOZYME L99A/M102Q                 

1-6列 “TITLE ”

9-10列 多记录分隔符

11-80列 标题

标题通常包含的内容：实验类型，突变描述等等

相关扩展可以在COMPND、SOURCE、EXPDTA、REMARK找到

COMPND

The COMPND record describes the macromolecular contents of an entry. Some cases where the entry contains a standalone drug or inhibitor, the name of the non-polymeric molecule will appear in this record. Each macromolecule found in the entry is described by a set of token: value pairs, and is referred to as a COMPND record component. Since the concept of a molecule is difficult to specify exactly, staff may exercise editorial judgment in consultation with depositors in assigning these names.

展示此PDB记录中大分子的简要信息。有时候除了大分子，还包含独立小分子（药物或抑制剂），它的名称也会显示在COMPND中。以“类目：内容”的形式成对出现。

COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: LYSOZYME;
COMPND   3 CHAIN: A;
COMPND   4 SYNONYM: LYSIS PROTEIN, MURAMIDASE, ENDOLYSIN;
COMPND   5 EC: 3.2.1.17;
COMPND   6 ENGINEERED: YES;
COMPND   7 MUTATION: YES                                                        

1-6列 “COMPND”

8-10列 多记录串接 中间的那列数字，仅作分条，没有什么特殊含义，因为每行的字符数有限制

11-80列 描述内容

MOL_ID：分子号，是单独在这个PDB记录中的分子号，因为有些PDB一个文件记载多个分子（如异源二聚体）。同时与SOURCE中的信息联系。

MOLECULE：分子名

CHAIN：链序号，用逗号分隔。有的蛋白包含多条链，可看到A,B

SYNONYM：异名

EC：EC号，即酶学委员会制定的酶分类法分的号

ENGINEERED：重组的还是纯化学合成的

MUTATION：是否经过突变

如果分子名中间有linker连接，表示这是一个嵌合蛋白

核酸分子名中的*仅起便于阅读作用

如有突变序列，会在后面的SEQADV、REMARKS详细写出

如果是包含异源多聚体的蛋白，MOL_ID将对异源蛋白分别描述，后面的所有描述项也将重复一遍

SOURCE

The SOURCE record specifies the biological and/or chemical source of each biological molecule in the entry. Some cases where the entry contains a standalone drug or inhibitor, the source information of this molecule will appear in this record. Sources are described by both the common name and the scientific name, e.g., genus and species. Strain and/or cell-line for immortalized cells are given when they help to uniquely identify the biological entity studied.

标注每个生物分子的生物或化学来源。有时会包含独立小分子（药物或抑制剂），它们的来源同样会显示在这里。来源都会分别注明通用名和科学名称（并非学名，学名是拉丁文），以及物种ID。若菌株或细胞系对识别所研究物有帮助时，将会在下方给出。

SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE T4;
SOURCE   3 ORGANISM_COMMON: BACTERIOPHAGE T4;
SOURCE   4 ORGANISM_TAXID: 10665;
SOURCE   5 STRAIN: ENTEROBACTERIA PHAGE T4 SENSU LATO;
SOURCE   6 GENE: E;
SOURCE   7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: M13                                       

1-6列 “SOURCE”

8-10列 多记录串接

11-79列 指明大分子来源

ORGANISM_SCIENTIFIC 此蛋白原始表达物种的科学名称

ORGANISM_COMMON 此蛋白原始表达物种的通用名称

ORGANISM_TAXID 此蛋白原始表达物种在NCBI数据库中的ID序号

STRAIN 菌株

GENE 基因

EXPRESSION_SYSTEM 表达系统

EXPRESSION_SYSTEM_TAXID 表达系统所用的物种在NCBI的ID号

EXPRESSION_SYSTEM_VECTOR_TYPE 载体类型

EXPRESSION_SYSTEM_PLASMID 质粒类型

对于使用其生物功能序列的化学合成分子（核酸、蛋白质），SOURCE反映的是该序列的生物来源，而是否经由工程重组已在COMPND中标识

异源多聚体的描述方法与COMPND相同

KEYWDS

The KEYWDS record contains a set of terms relevant to the entry. Terms in the KEYWDS record provide a simple means of categorizing entries and may be used to generate index files. This record addresses some of the limitations found in the classification field of the HEADER record. It provides the opportunity to add further annotation to the entry in a concise and computer-searchable fashion.

关键词，用于关键词搜索

KEYWDS    HYDROLASE, GLYCOSIDASE, BACTERIOLYTIC ENZYME, ANTIMICROBIAL           

1-6列 “KEYWDS”

9-10列 多记录串接

11-79列 关键词，逗号分隔

通常包含功能类型、代谢途径、已知生物或化学活性、结构类型

EXPDTA

The EXPDTA record presents information about the experiment.The EXPDTA record identifies the experimental technique used. This may refer to the type of radiation and sample, or include the spectroscopic or modeling technique.

实验信息（获取晶体结构的实验手段）

X-RAY  DIFFRACTION X射线衍射 最常见 无H

FIBER  DIFFRACTION 纤维衍射

NEUTRON  DIFFRACTION 中子衍射

ELECTRON  CRYSTALLOGRAPHY 电子晶体衍射

ELECTRON  MICROSCOPY 冷冻电镜

SOLID-STATE  NMR 固体核磁共振

SOLUTION  NMR 溶液核磁共振 多用于测结构域 文件是多个结构的叠加

SOLUTION  SCATTERING 溶液散射

EXPDTA    X-RAY DIFFRACTION                                                     

1-6列 “EXPDTA”

9-10列 多记录串接

11-79列 实验技术

如果是通过NMR或冷冻电镜得到的结构，会在TITLE中显示，并且在EXPDTA、REMARK部分有相应记录。REMARKS部分则会详细记录数据和实验细节

AUTHOR

The AUTHOR record contains the names of the people responsible for the contents of the entry.

作者

AUTHOR    S.E.BOYCE,D.L.MOBLEY,G.J.ROCKLIN,A.P.GRAVES,K.A.DILL,B.K.SHOICHET     

1-6列 “AUTHOR”

9-10列 多记录串接

11-79列 作者，以逗号分隔

REVDAT

REVDAT records contain a history of the modifications made to an entry since its release.

历史修改

REVDAT   3   13-OCT-21 3HTB    1       REMARK SEQADV
REVDAT   2   22-DEC-09 3HTB    1       JRNL
REVDAT   1   03-NOV-09 3HTB    0                                                

1-6列 “REVDAT”

8-10列 修改序号

11-12列 多记录串接

14-22列 修改时间

24-27列 PDB ID号

32列 表示修改类型的数字 用1代表任何形式的修订

40-45列 修改详细信息

47-52列 修改详细信息

54-59列 修改详细信息

61-66列 修改详细信息

降序排列

当前版本的详细信息记录于REMARK 4中

JRNL

The JRNL record contains the primary literature citation that describes the experiment which resulted in the deposited coordinate set. There is at most one JRNL reference per entry. If there is no primary reference, then there is no JRNL reference. Other references are given in REMARK 1.

此PDB记录的主要相关引文，通常是该团队发表的文献，其中带有这个晶体结构。在文献中也通常会标注PDB ID。只能有一个引文记录。若没有，则无JRNL记录。其他参考文献在REMARK 1中记载

JRNL        AUTH   S.E.BOYCE,D.L.MOBLEY,G.J.ROCKLIN,A.P.GRAVES,K.A.DILL,
JRNL        AUTH 2 B.K.SHOICHET
JRNL        TITL   PREDICTING LIGAND BINDING AFFINITY WITH ALCHEMICAL FREE
JRNL        TITL 2 ENERGY METHODS IN A POLAR MODEL BINDING SITE.
JRNL        REF    J.MOL.BIOL.                   V. 394   747 2009
JRNL        REFN                   ISSN 0022-2836
JRNL        PMID   19782087
JRNL        DOI    10.1016/J.JMB.2009.09.049                                    

1-6列 “JRNL  ”

13-79列 详细记录

AUTH 作者

TITL 标题

REF 出版情况 如出版，则有刊编号、页码、年份等信息

REFN 国际期刊杂志统一编号，如ISSN（印刷版）、ESSN（电子版）

PMID 相关PubMed ID

DOI 文献DOI号

REMARKS

REMARK records present experimental details, annotations, comments, and information not included in other records. In a number of cases, REMARKs are used to expand the contents of other record types. A new level of structure is being used for some REMARK records. This is expected to facilitate searching and will assist in the conversion to a relational database.

记录了许多其他行头没有记载的详细信息，例如缺失原子、缺失残基、原子坐标问题等等，具体根据显示内容说明。REMARK部分记载繁多，但多数都有详细的文字描述

REMARK 3 优化相关信息，使用程序对数据进行处理的具体内容

REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : REFMAC 5.2.0019
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN
REMARK   3
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.81
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 28.63
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.1
REMARK   3   NUMBER OF REFLECTIONS             : 17605
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.198
REMARK   3   R VALUE            (WORKING SET) : 0.197
REMARK   3   FREE R VALUE                     : 0.245
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 2.000
REMARK   3   FREE R VALUE TEST SET COUNT      : 359
REMARK   3
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
REMARK   3   TOTAL NUMBER OF BINS USED           : 20
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.81
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.86
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1358
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.0
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2740
REMARK   3   BIN FREE R VALUE SET COUNT          : 27
REMARK   3   BIN FREE R VALUE                    : 0.3890
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 1300
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 24
REMARK   3   SOLVENT ATOMS            : 220
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : NULL
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 15.44
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : 0.08000
REMARK   3    B22 (A**2) : 0.08000
REMARK   3    B33 (A**2) : -0.13000
REMARK   3    B12 (A**2) : 0.04000
REMARK   3    B13 (A**2) : 0.00000
REMARK   3    B23 (A**2) : 0.00000
REMARK   3
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.
REMARK   3   ESU BASED ON R VALUE                            (A): 0.139
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.137
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.115
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.962
REMARK   3
REMARK   3 CORRELATION COEFFICIENTS.
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.936
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.902
REMARK   3
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1416 ; 0.024 ; 0.022
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1918 ; 1.966 ; 1.964
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   181 ; 6.290 ; 5.000
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    72 ;34.449 ;23.333
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   266 ;13.427 ;15.000
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    16 ;16.649 ;15.000
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   207 ; 0.144 ; 0.200
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1075 ; 0.010 ; 0.020
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   832 ; 0.219 ; 0.200
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):   968 ; 0.313 ; 0.200
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   211 ; 0.184 ; 0.200
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    41 ; 0.193 ; 0.200
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    21 ; 0.155 ; 0.200
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL
REMARK   3
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):   867 ; 1.242 ; 1.500
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1351 ; 1.686 ; 2.000
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   636 ; 3.024 ; 3.000
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   557 ; 4.175 ; 4.500
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL
REMARK   3
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL
REMARK   3
REMARK   3  NCS RESTRAINTS STATISTICS
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL
REMARK   3
REMARK   3  TLS DETAILS
REMARK   3   NUMBER OF TLS GROUPS  : NULL
REMARK   3
REMARK   3  BULK SOLVENT MODELLING.
REMARK   3   METHOD USED : MASK
REMARK   3   PARAMETERS FOR MASK CALCULATION
REMARK   3   VDW PROBE RADIUS   : 1.20
REMARK   3   ION PROBE RADIUS   : 0.80
REMARK   3   SHRINKAGE RADIUS   : 0.80
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING
REMARK   3  POSITIONS                                                           

REMARK 2 分辨率

REMARK   2
REMARK   2 RESOLUTION.    1.81 ANGSTROMS.                                       

REMARK 4 当前文件修订版本

REMARK   4
REMARK   4 3HTB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         

REMARK 100 PDB官方对此数据的处理状态

REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JUN-09.
REMARK 100 THE DEPOSITION ID IS D_1000053557.                                   

REMARK 200 晶体结构详细实验信息

REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION
REMARK 200  DATE OF DATA COLLECTION        : 01-JUL-08
REMARK 200  TEMPERATURE           (KELVIN) : 296
REMARK 200  PH                             : 6.5
REMARK 200  NUMBER OF CRYSTALS USED        : 1
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : Y
REMARK 200  RADIATION SOURCE               : ALS
REMARK 200  BEAMLINE                       : 8.3.1
REMARK 200  X-RAY GENERATOR MODEL          : NULL
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.11589
REMARK 200  MONOCHROMATOR                  : NULL
REMARK 200  OPTICS                         : NULL
REMARK 200
REMARK 200  DETECTOR TYPE                  : CCD
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200  DATA SCALING SOFTWARE          : XSCALE, XDS
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 17966
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.810
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.1
REMARK 200  DATA REDUNDANCY                : 8.430
REMARK 200  R MERGE                    (I) : 0.06500
REMARK 200  R SYM                      (I) : NULL
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 22.4800
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.81
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.86
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0
REMARK 200  DATA REDUNDANCY IN SHELL       : 8.96
REMARK 200  R MERGE FOR SHELL          (I) : 0.32300
REMARK 200  R SYM FOR SHELL            (I) : NULL
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 5.600
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: REFMAC
REMARK 200 SOFTWARE USED: REFMAC
REMARK 200 STARTING MODEL: PDB ENTRY 1LGU
REMARK 200
REMARK 200 REMARK: NULL                                                                                                                             

REMARK 280 晶体信息

REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): 54.24
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.69
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 2.2M SODIUM-POTASSIUM PHOSPHATE, 0.05M
REMARK 280  BETA-MERCAPTOETHANOL, 0.05M 2-HYDROXYETHYLDISULFIDE, PH 6.5,
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K                     

REMARK 290 晶体学研究相关。此部分内容为自动生成

REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 2 1
REMARK 290
REMARK 290      SYMOP   SYMMETRY
REMARK 290     NNNMMM   OPERATOR
REMARK 290       1555   X,Y,Z
REMARK 290       2555   -Y,X-Y,Z+2/3
REMARK 290       3555   -X+Y,-X,Z+1/3
REMARK 290       4555   Y,X,-Z
REMARK 290       5555   X-Y,-Y,-Z+1/3
REMARK 290       6555   -X,-X+Y,-Z+2/3
REMARK 290
REMARK 290     WHERE NNN -> OPERATOR NUMBER
REMARK 290           MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       64.40667
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       32.20333
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       32.20333
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       64.40667
REMARK 290
REMARK 290 REMARK: NULL                                                         

REMARK 300 对生物功能分子的描述。如果有REMARK 350，则REMARK 300必须存在

REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.                                                 

REMARK 350 包含构建这个生物分子所需的所有晶体学与非晶体学转换形式，其中包含作者与计算机对其进行的解释，常见于四级结构

REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            

REMARK 465 缺失残基，晶体结构中未显示结构信息的氨基酸残基

REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465   M RES C SSSEQI
REMARK 465     LEU A   164                                                      

REMARK 500 几何学及立体化学信息

REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE
REMARK 500   O    HOH A   169     O    HOH A   171              1.94
REMARK 500   O    HOH A   169     O    HOH A   170              2.00
REMARK 500   OD2  ASP A   144     O    HOH A   204              2.17
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500  M RES CSSEQI        PSI       PHI
REMARK 500    ILE A  29       73.04   -102.59
REMARK 500    PHE A 114       53.59    -67.63
REMARK 500
REMARK 500 REMARK: NULL                                                         

REMARK 800 重要位点详细信息，如结合位点

REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 165
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 166
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE JZ4 A 167                 

REMARK 900 与此PDB数据有关联的其他PDB ID

REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1LGU   RELATED DB: PDB
REMARK 900 RELATED ID: 3HT6   RELATED DB: PDB
REMARK 900 RELATED ID: 3HT7   RELATED DB: PDB
REMARK 900 RELATED ID: 3HT8   RELATED DB: PDB
REMARK 900 RELATED ID: 3HT9   RELATED DB: PDB
REMARK 900 RELATED ID: 3HTD   RELATED DB: PDB
REMARK 900 RELATED ID: 3HTF   RELATED DB: PDB
REMARK 900 RELATED ID: 3HTG   RELATED DB: PDB
REMARK 900 RELATED ID: 3HU8   RELATED DB: PDB
REMARK 900 RELATED ID: 3HU9   RELATED DB: PDB
REMARK 900 RELATED ID: 3HUA   RELATED DB: PDB
REMARK 900 RELATED ID: 3HUK   RELATED DB: PDB
REMARK 900 RELATED ID: 3HUQ   RELATED DB: PDB                                   

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