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REMARK 3 FREE R VALUE TEST SET COUNT : 5384
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) : 1.40
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.44
REMARK 3 REFLECTION IN BIN (WORKING SET) : 7804
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 103.34
REMARK 3 BIN R VALUE (WORKING SET) : 0.3830
REMARK 3 BIN FREE R VALUE SET COUNT : 404
REMARK 3 BIN FREE R VALUE : 0.3790
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 1043
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 0
REMARK 3 SOLVENT ATOMS : 65
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 14.92
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : -7.82000
REMARK 3 B22 (A**2) : -6.91000
REMARK 3 B33 (A**2) : 14.73000
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : 7.83000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED OVERALL COORDINATE ERROR.
REMARK 3 ESU BASED ON R VALUE (A): 0.013
REMARK 3 ESU BASED ON FREE R VALUE (A): 0.012
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.037
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.010
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.969
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.965
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT
REMARK 3 BOND LENGTHS REFINED ATOMS (A): 4192 ; 0.012 ; 0.022
REMARK 3 BOND LENGTHS OTHERS (A): 2871 ; 0.001 ; 0.020
REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 5694 ; 1.405 ; 1.992
REMARK 3 BOND ANGLES OTHERS (DEGREES): 7056 ; 0.928 ; 3.000
REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 558 ; 5.807 ; 5.000
REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 172 ;35.581 ;23.953
REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 773 ;12.566 ;15.000
REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 29 ;12.738 ;15.000
REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 659 ; 0.087 ; 0.200
REMARK 3 GENERAL PLANES REFINED ATOMS (A): 4650 ; 0.006 ; 0.020
REMARK 3 GENERAL PLANES OTHERS (A): 817 ; 0.001 ; 0.020
REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL
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REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL
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): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL
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): 2610 ; 0.801 ; 1.500
REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 1080 ; 0.208 ; 1.500
REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 4200 ; 1.425 ; 2.000
REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 1582 ; 2.325 ; 3.000
REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 1470 ; 3.654 ; 4.500
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 : 1
REMARK 3
REMARK 3 NCS GROUP NUMBER : 1
REMARK 3 CHAIN NAMES : A B C D
REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1
REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE
REMARK 3 1 A 3 A 300 6
REMARK 3 1 B 3 B 300 6
REMARK 3 1 C 3 C 300 6
REMARK 3 1 D 3 D 300 6
REMARK 3 GROUP CHAIN COUNT RMS WEIGHT
REMARK 3 LOOSE POSITIONAL 1 A (A): 1265 ; 0.730 ; 5.000
REMARK 3 LOOSE POSITIONAL 1 B (A): 1265 ; 0.550 ; 5.000
REMARK 3 LOOSE POSITIONAL 1 C (A): 1265 ; 0.670 ; 5.000
REMARK 3 LOOSE POSITIONAL 1 D (A): 1265 ; 0.640 ; 5.000
REMARK 3 LOOSE THERMAL 1 A (A**2): 1265 ; 5.080 ;10.000
REMARK 3 LOOSE THERMAL 1 B (A**2): 1265 ; 2.980 ;10.000
REMARK 3 LOOSE THERMAL 1 C (A**2): 1265 ; 4.360 ;10.000
REMARK 3 LOOSE THERMAL 1 D (A**2): 1265 ; 3.660 ;10.000
REMARK 3
REMARK 3 TWIN DETAILS
REMARK 3 NUMBER OF TWIN DOMAINS : 2
REMARK 3 TWIN DOMAIN : 1
REMARK 3 TWIN OPERATOR : H,K,L
REMARK 3 TWIN FRACTION : 0.867
REMARK 3 TWIN DOMAIN : 2
REMARK 3 TWIN OPERATOR : L,-K,H
REMARK 3 TWIN FRACTION : 0.133
REMARK 3
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REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 4
REMARK 3
REMARK 3 TLS GROUP : 1
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 0 A 300
REMARK 3 ORIGIN FOR THE GROUP (A): 18.1228 50.5084 22.0082
REMARK 3 T TENSOR
REMARK 3 T11: -0.1434 T22: -0.0225
REMARK 3 T33: -0.0349 T12: -0.0039
REMARK 3 T13: -0.0011 T23: -0.0142
REMARK 3 L TENSOR
REMARK 3 L11: 0.2499 L22: 2.6544
REMARK 3 L33: 3.1537 L12: -0.0787
REMARK 3 L13: -0.1230 L23: -0.1410
REMARK 3 S TENSOR
REMARK 3 S11: -0.0939 S12: -0.0135 S13: 0.0635
REMARK 3 S21: 0.4552 S22: 0.0720 S23: 0.3304
REMARK 3 S31: -0.0916 S32: -0.2462 S33: 0.0219
REMARK 3
REMARK 3 TLS GROUP : 2
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 2 B 300
REMARK 3 ORIGIN FOR THE GROUP (A): 26.3124 33.3641 14.1724
REMARK 3 T TENSOR
REMARK 3 T11: 0.0332 T22: -0.0920
REMARK 3 T33: -0.0634 T12: -0.0201
REMARK 3 T13: 0.0037 T23: 0.0130
REMARK 3 L TENSOR
REMARK 3 L11: 0.8985 L22: 2.2480
REMARK 3 L33: 0.4623 L12: -1.0984
REMARK 3 L13: -0.0114 L23: 0.6608
REMARK 3 S TENSOR
REMARK 3 S11: -0.0856 S12: -0.0481 S13: -0.1305
REMARK 3 S21: 0.2230 S22: 0.0179 S23: 0.0879
REMARK 3 S31: 0.1878 S32: 0.0617 S33: 0.0677
REMARK 3
REMARK 3 TLS GROUP : 3
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : C 3 C 300
REMARK 3 ORIGIN FOR THE GROUP (A): 31.0030 33.2958 50.0967
REMARK 3 T TENSOR
REMARK 3 T11: -0.1785 T22: -0.0337
REMARK 3 T33: -0.0199 T12: 0.0202
REMARK 3 T13: -0.0342 T23: -0.0065
REMARK 3 L TENSOR
REMARK 3 L11: 1.1097 L22: 4.1071
REMARK 3 L33: 2.4647 L12: 0.0878
REMARK 3 L13: 0.3839 L23: 0.9425
REMARK 3 S TENSOR
REMARK 3 S11: -0.0357 S12: 0.1026 S13: -0.1055
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REMARK 3 S21: -0.2843 S22: 0.0934 S23: 0.3463
REMARK 3 S31: 0.4808 S32: -0.0374 S33: -0.0577
REMARK 3
REMARK 3 TLS GROUP : 4
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : D 2 D 300
REMARK 3 ORIGIN FOR THE GROUP (A): 36.9044 51.7770 58.1371
REMARK 3 T TENSOR
REMARK 3 T11: 0.0198 T22: -0.0873
REMARK 3 T33: -0.0907 T12: -0.0053
REMARK 3 T13: 0.0045 T23: 0.0206
REMARK 3 L TENSOR
REMARK 3 L11: 0.6326 L22: 2.2127
REMARK 3 L33: 1.0826 L12: 0.2556
REMARK 3 L13: 0.1927 L23: 0.6195
REMARK 3 S TENSOR
REMARK 3 S11: -0.0674 S12: 0.0446 S13: 0.0174
REMARK 3 S21: -0.1848 S22: 0.0310 S23: 0.0198
REMARK 3 S31: -0.2108 S32: 0.0752 S33: 0.0364
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : BABINET MODEL WITH MASK
REMARK 3 PARAMETERS FOR MASK CALCULATION
REMARK 3 VDW PROBE RADIUS : 1.40
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
REMARK 3 RIDING POSITIONS
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Refinement using NUCLSQ
Template
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NUCLSQ
REMARK 3 AUTHORS : WESTHOF,DUMAS,MORAS
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) :
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) :
REMARK 3 DATA CUTOFF (SIGMA(F)) :
REMARK 3 COMPLETENESS FOR RANGE (%) :
REMARK 3 NUMBER OF REFLECTIONS :
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD :
REMARK 3 FREE R VALUE TEST SET SELECTION :
REMARK 3 R VALUE (WORKING + TEST SET) :
REMARK 3 R VALUE (WORKING SET) :
REMARK 3 FREE R VALUE :
REMARK 3 FREE R VALUE TEST SET SIZE (%) :
REMARK 3 FREE R VALUE TEST SET COUNT :
REMARK 3
REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA.
REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) :
REMARK 3 R VALUE (WORKING SET, NO CUTOFF) :
REMARK 3 FREE R VALUE (NO CUTOFF) :
REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) :
REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) :
REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) :
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS :
REMARK 3 NUCLEIC ACID ATOMS :
REMARK 3 HETEROGEN ATOMS :
REMARK 3 SOLVENT ATOMS :
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) :
REMARK 3 MEAN B VALUE (OVERALL, A**2) :
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) :
REMARK 3 B22 (A**2) :
REMARK 3 B33 (A**2) :
REMARK 3 B12 (A**2) :
REMARK 3 B13 (A**2) :
REMARK 3 B23 (A**2) :
REMARK 3
REMARK 3 ESTIMATED COORDINATE ERROR.
REMARK 3 ESD FROM LUZZATI PLOT (A) :
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REMARK 3 ESD FROM SIGMAA (A) :
REMARK 3 LOW RESOLUTION CUTOFF (A) :
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA
REMARK 3 SUGAR-BASE BOND DISTANCE (A) : ;
REMARK 3 SUGAR-BASE BOND ANGLE DISTANCE (A) : ;
REMARK 3 PHOSPHATE BONDS DISTANCE (A) : ;
REMARK 3 PHOSPHATE BOND ANGLE, H-BOND (A) : ;
REMARK 3
REMARK 3 PLANE RESTRAINT (A) : ;
REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : ;
REMARK 3
REMARK 3 NON-BONDED CONTACT RESTRAINTS.
REMARK 3 SINGLE TORSION CONTACT (A) : ;
REMARK 3 MULTIPLE TORSION CONTACT (A) : ;
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
REMARK 3 SUGAR-BASE BONDS (A**2) : ;
REMARK 3 SUGAR-BASE ANGLES (A**2) : ;
REMARK 3 PHOSPHATE BONDS (A**2) : ;
REMARK 3 PHOSPHATE BOND ANGLE, H-BOND (A**2) : ;
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
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Refinement using CCP4, PROFFT, GPRLSA, and related programs
Template/example
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PROFFT
REMARK 3 AUTHORS : KONNERT,HENDRICKSON,FINZEL
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.65
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 5.00
REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000
REMARK 3 COMPLETENESS FOR RANGE (%) : NULL
REMARK 3 NUMBER OF REFLECTIONS : 10699
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD : NONE
REMARK 3 FREE R VALUE TEST SET SELECTION : NULL
REMARK 3 R VALUE (WORKING + TEST SET) : 0.180
REMARK 3 R VALUE (WORKING SET) : NULL
REMARK 3 FREE R VALUE : NULL
REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL
REMARK 3 FREE R VALUE TEST SET COUNT : NULL
REMARK 3
REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA.
REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL
REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL
REMARK 3 FREE R VALUE (NO CUTOFF) : NULL
REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL
REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL
REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 843
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 6
REMARK 3 SOLVENT ATOMS : 85
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 17.28
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : NULL
REMARK 3 B22 (A**2) : NULL
REMARK 3 B33 (A**2) : NULL
REMARK 3 B12 (A**2) : NULL
REMARK 3 B13 (A**2) : NULL
REMARK 3 B23 (A**2) : NULL
REMARK 3
REMARK 3 ESTIMATED COORDINATE ERROR.
REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.20
REMARK 3 ESD FROM SIGMAA (A) : NULL
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REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA
REMARK 3 BOND LENGTH (A) : 0.012 ; NULL
REMARK 3 ANGLE DISTANCE (A) : NULL ; NULL
REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : NULL ; NULL
REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL
REMARK 3
REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL
REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL
REMARK 3
REMARK 3 NON-BONDED CONTACT RESTRAINTS.
REMARK 3 SINGLE TORSION (A) : NULL ; NULL
REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL
REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL
REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL
REMARK 3
REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS.
REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL
REMARK 3 PLANAR (DEGREES) : NULL ; NULL
REMARK 3 STAGGERED (DEGREES) : NULL ; NULL
REMARK 3 TRANSVERSE (DEGREES) : NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL
REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL
REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL
REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
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