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PDBsum entry 2pbc

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Isomerase PDB id
2pbc
Jmol
Contents
Protein chains
100 a.a.
Ligands
PEG ×4
Waters ×301
HEADER    ISOMERASE                               28-MAR-07   2PBC
TITLE     FK506-BINDING PROTEIN 2
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: FK506-BINDING PROTEIN 2;
COMPND   3 CHAIN: A, B, C, D;
COMPND   4 FRAGMENT: RESIDUES 43-142;
COMPND   5 SYNONYM: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE, PPIASE,
COMPND   6 ROTAMASE, 13 KDA FKBP, FKBP-13;
COMPND   7 EC: 5.2.1.8;
COMPND   8 ENGINEERED: YES
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE   3 ORGANISM_COMMON: HUMAN;
SOURCE   4 ORGANISM_TAXID: 9606;
SOURCE   5 GENE: FKBP2, FKBP13;
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET28-LIC
KEYWDS    ENDOPLASMIC RETICULUM, ISOMERASE, POLYMORPHISM, ROTAMASE,
KEYWDS   2 STRUCTURAL GENOMICS, STRUCTURAL GENOMICS CONSORTIUM, SGC
EXPDTA    X-RAY DIFFRACTION
AUTHOR    J.R.WALKER,D.NECULAI,T.DAVIS,C.BUTLER-COLE,F.SICHERI,
AUTHOR   2 J.WEIGELT,M.SUNDSTROM,C.H.ARROWSMITH,A.M.EDWARDS,
AUTHOR   3 A.BOCHKAREV,S.DHE-PAGANON,STRUCTURAL GENOMICS CONSORTIUM
AUTHOR   4 (SGC)
REVDAT   2   24-FEB-09 2PBC    1       VERSN
REVDAT   1   10-APR-07 2PBC    0
JRNL        AUTH   J.R.WALKER,D.NECULAI,T.DAVIS,C.BUTLER-COLE,
JRNL        AUTH 2 F.SICHERI,J.WEIGELT,M.SUNDSTROM,C.H.ARROWSMITH,
JRNL        AUTH 3 A.M.EDWARDS,A.BOCHKAREV,S.DHE-PAGANON
JRNL        TITL   STRUCTURE OF FK506-BINDING PROTEIN 2
JRNL        REF    TO BE PUBLISHED
JRNL        REFN
REMARK   1
REMARK   2
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : REFMAC 5.2.0019
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON
REMARK   3
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 23.06
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.3
REMARK   3   NUMBER OF REFLECTIONS             : 31311
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) : 0.189
REMARK   3   R VALUE            (WORKING SET) : 0.185
REMARK   3   FREE R VALUE                     : 0.260
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000
REMARK   3   FREE R VALUE TEST SET COUNT      : 1648
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) : 1.80
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.85
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1853
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 79.23
REMARK   3   BIN R VALUE           (WORKING SET) : 0.1940
REMARK   3   BIN FREE R VALUE SET COUNT          : 89
REMARK   3   BIN FREE R VALUE                    : 0.3540
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 3123
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 0
REMARK   3   SOLVENT ATOMS            : 329
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : NULL
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 21.16
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : 0.46000
REMARK   3    B22 (A**2) : -0.92000
REMARK   3    B33 (A**2) : 0.45000
REMARK   3    B12 (A**2) : 0.00000
REMARK   3    B13 (A**2) : -0.12000
REMARK   3    B23 (A**2) : 0.00000
REMARK   3
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.
REMARK   3   ESU BASED ON R VALUE                            (A): 0.151
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.159
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.100
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 5.990
REMARK   3
REMARK   3 CORRELATION COEFFICIENTS.
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.954
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.912
REMARK   3
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  3220 ; 0.019 ; 0.022
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  4330 ; 1.687 ; 2.008
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   412 ; 7.078 ; 5.000
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   128 ;35.077 ;24.062
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   587 ;15.201 ;15.000
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    20 ;11.665 ;15.000
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   456 ; 0.122 ; 0.200
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2416 ; 0.007 ; 0.020
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  1412 ; 0.211 ; 0.200
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  2146 ; 0.313 ; 0.200
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   267 ; 0.149 ; 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):   106 ; 0.193 ; 0.200
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    39 ; 0.210 ; 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):  2091 ; 1.474 ; 2.000
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  3230 ; 2.083 ; 3.000
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1290 ; 3.098 ; 4.000
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1100 ; 4.060 ; 5.000
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  : 48
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    41        A    46
REMARK   3    ORIGIN FOR THE GROUP (A):  29.9756   5.5945  40.3355
REMARK   3    T TENSOR
REMARK   3      T11:  -0.0016 T22:   0.1109
REMARK   3      T33:   0.1072 T12:  -0.0284
REMARK   3      T13:   0.0083 T23:  -0.0832
REMARK   3    L TENSOR
REMARK   3      L11:  12.0969 L22:   0.8050
REMARK   3      L33:   1.6891 L12:   0.7213
REMARK   3      L13:   2.1093 L23:  -0.8777
REMARK   3    S TENSOR
REMARK   3      S11:  -0.4237 S12:   0.3539 S13:   0.0623
REMARK   3      S21:   0.1837 S22:   0.1460 S23:  -0.1432
REMARK   3      S31:  -0.2418 S32:   0.3708 S33:   0.2777
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 :   A    47        A    54
REMARK   3    ORIGIN FOR THE GROUP (A):  21.4891  -2.1294  38.7399
REMARK   3    T TENSOR
REMARK   3      T11:   0.0505 T22:   0.0740
REMARK   3      T33:   0.0631 T12:   0.0088
REMARK   3      T13:  -0.0076 T23:  -0.0253
REMARK   3    L TENSOR
REMARK   3      L11:   3.5144 L22:  11.7301
REMARK   3      L33:  11.8048 L12:   1.6196
REMARK   3      L13:  -1.5585 L23:  -5.4091
REMARK   3    S TENSOR
REMARK   3      S11:   0.0795 S12:   0.1982 S13:   0.0751
REMARK   3      S21:   0.0597 S22:   0.1762 S23:  -0.1046
REMARK   3      S31:  -0.1706 S32:  -0.1028 S33:  -0.2557
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 :   A    55        A    61
REMARK   3    ORIGIN FOR THE GROUP (A):   7.8661   1.2009  52.8798
REMARK   3    T TENSOR
REMARK   3      T11:   0.1720 T22:  -0.0253
REMARK   3      T33:  -0.0265 T12:   0.0203
REMARK   3      T13:  -0.0320 T23:   0.0088
REMARK   3    L TENSOR
REMARK   3      L11:  26.5719 L22:   5.0113
REMARK   3      L33:   7.7426 L12: -11.4342
REMARK   3      L13:  -3.4699 L23:   1.8986
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0507 S12:  -0.9831 S13:   0.5256
REMARK   3      S21:  -0.3750 S22:   0.1336 S23:  -0.2007
REMARK   3      S31:  -0.0161 S32:  -0.5146 S33:  -0.0829
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 :   A    62        A    71
REMARK   3    ORIGIN FOR THE GROUP (A):   7.6256  -2.0476  55.7669
REMARK   3    T TENSOR
REMARK   3      T11:   0.2104 T22:   0.0664
REMARK   3      T33:  -0.0076 T12:   0.0650
REMARK   3      T13:   0.0844 T23:   0.0800
REMARK   3    L TENSOR
REMARK   3      L11:  16.9893 L22:   6.0781
REMARK   3      L33:  12.8380 L12:  -9.1311
REMARK   3      L13:   4.1446 L23:  -1.4222
REMARK   3    S TENSOR
REMARK   3      S11:  -0.9064 S12:  -0.7925 S13:  -0.0866
REMARK   3      S21:   0.8748 S22:   0.7009 S23:   0.4586
REMARK   3      S31:  -0.0781 S32:  -1.1635 S33:   0.2055
REMARK   3
REMARK   3   TLS GROUP : 5
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   A    72        A    77
REMARK   3    ORIGIN FOR THE GROUP (A):  16.8721  -9.1065  50.4038
REMARK   3    T TENSOR
REMARK   3      T11:   0.3200 T22:  -0.0137
REMARK   3      T33:  -0.0705 T12:   0.0706
REMARK   3      T13:   0.0208 T23:   0.0020
REMARK   3    L TENSOR
REMARK   3      L11:   0.6461 L22:  15.4457
REMARK   3      L33:  22.1823 L12:   3.0819
REMARK   3      L13:  -0.0611 L23:  -4.3556
REMARK   3    S TENSOR
REMARK   3      S11:   0.5026 S12:   0.2650 S13:  -0.2001
REMARK   3      S21:   2.0118 S22:   0.0151 S23:   0.1141
REMARK   3      S31:  -0.7611 S32:   0.2757 S33:  -0.5177
REMARK   3
REMARK   3   TLS GROUP : 6
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   A    78        A    96
REMARK   3    ORIGIN FOR THE GROUP (A):  13.8287   0.4427  38.8358
REMARK   3    T TENSOR
REMARK   3      T11:   0.0271 T22:   0.0697
REMARK   3      T33:   0.0667 T12:   0.0101
REMARK   3      T13:   0.0004 T23:   0.0458
REMARK   3    L TENSOR
REMARK   3      L11:   1.8751 L22:   7.5671
REMARK   3      L33:   0.7682 L12:   0.2104
REMARK   3      L13:   1.1381 L23:   0.8922
REMARK   3    S TENSOR
REMARK   3      S11:  -0.1005 S12:  -0.0105 S13:   0.0345
REMARK   3      S21:  -0.1922 S22:   0.1930 S23:   0.5147
REMARK   3      S31:  -0.1008 S32:  -0.0304 S33:  -0.0925
REMARK   3
REMARK   3   TLS GROUP : 7
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   A    97        A   103
REMARK   3    ORIGIN FOR THE GROUP (A):  21.0414   5.9183  48.2791
REMARK   3    T TENSOR
REMARK   3      T11:   0.2276 T22:   0.0119
REMARK   3      T33:  -0.0431 T12:   0.0410
REMARK   3      T13:  -0.0251 T23:  -0.0053
REMARK   3    L TENSOR
REMARK   3      L11:  10.6626 L22:  12.5228
REMARK   3      L33:   0.6650 L12:  -8.3576
REMARK   3      L13:  -0.7289 L23:   1.8923
REMARK   3    S TENSOR
REMARK   3      S11:  -0.4503 S12:  -0.2545 S13:   0.0915
REMARK   3      S21:   1.3087 S22:   0.4007 S23:  -0.3314
REMARK   3      S31:  -0.0538 S32:   0.0333 S33:   0.0497
REMARK   3
REMARK   3   TLS GROUP : 8
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   A   104        A   116
REMARK   3    ORIGIN FOR THE GROUP (A):   1.2746   2.8240  42.5103
REMARK   3    T TENSOR
REMARK   3      T11:   0.0448 T22:   0.0522
REMARK   3      T33:   0.1013 T12:   0.0197
REMARK   3      T13:   0.0303 T23:   0.0204
REMARK   3    L TENSOR
REMARK   3      L11:   8.0305 L22:   1.2253
REMARK   3      L33:   0.3828 L12:   0.9351
REMARK   3      L13:  -0.1730 L23:  -0.6707
REMARK   3    S TENSOR
REMARK   3      S11:   0.0314 S12:  -0.0883 S13:  -0.4448
REMARK   3      S21:  -0.1997 S22:   0.0803 S23:  -0.0271
REMARK   3      S31:   0.0877 S32:  -0.2251 S33:  -0.1117
REMARK   3
REMARK   3   TLS GROUP : 9
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   A   117        A   125
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.3413  -3.1150  48.4258
REMARK   3    T TENSOR
REMARK   3      T11:   0.0676 T22:   0.0679
REMARK   3      T33:   0.0781 T12:  -0.0007
REMARK   3      T13:   0.0369 T23:   0.1634
REMARK   3    L TENSOR
REMARK   3      L11:  12.4468 L22:  53.9911
REMARK   3      L33:   7.7507 L12:   4.7446
REMARK   3      L13:  -4.0745 L23:  -6.3957
REMARK   3    S TENSOR
REMARK   3      S11:  -0.4212 S12:   0.0442 S13:  -1.1294
REMARK   3      S21:   1.2923 S22:  -0.0792 S23:  -1.1258
REMARK   3      S31:   1.0003 S32:   0.1939 S33:   0.5004
REMARK   3
REMARK   3   TLS GROUP : 10
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   A   126        A   130
REMARK   3    ORIGIN FOR THE GROUP (A):   7.4536   4.5201  49.8884
REMARK   3    T TENSOR
REMARK   3      T11:   0.1019 T22:   0.0575
REMARK   3      T33:   0.0053 T12:   0.0415
REMARK   3      T13:   0.0410 T23:   0.0307
REMARK   3    L TENSOR
REMARK   3      L11:  17.3921 L22:   5.9409
REMARK   3      L33:   2.7905 L12:  -5.6268
REMARK   3      L13:   0.1367 L23:  -0.7231
REMARK   3    S TENSOR
REMARK   3      S11:  -0.3180 S12:  -0.1037 S13:   0.4251
REMARK   3      S21:   0.1666 S22:   0.2149 S23:  -0.3049
REMARK   3      S31:  -0.1799 S32:  -0.1804 S33:   0.1032
REMARK   3
REMARK   3   TLS GROUP : 11
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   A   131        A   135
REMARK   3    ORIGIN FOR THE GROUP (A):  21.9325  -0.9193  48.4418
REMARK   3    T TENSOR
REMARK   3      T11:   0.2626 T22:  -0.0336
REMARK   3      T33:  -0.0096 T12:   0.0678
REMARK   3      T13:  -0.1078 T23:  -0.0169
REMARK   3    L TENSOR
REMARK   3      L11:  28.0520 L22:  13.0776
REMARK   3      L33:   4.5575 L12: -10.7319
REMARK   3      L13:  -8.6631 L23:   0.7549
REMARK   3    S TENSOR
REMARK   3      S11:  -0.3457 S12:  -0.5284 S13:  -0.2564
REMARK   3      S21:   1.5025 S22:   0.2650 S23:  -0.5994
REMARK   3      S31:   0.0722 S32:   0.3673 S33:   0.0807
REMARK   3
REMARK   3   TLS GROUP : 12
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   A   136        A   140
REMARK   3    ORIGIN FOR THE GROUP (A):  29.3455  -3.7390  39.8943
REMARK   3    T TENSOR
REMARK   3      T11:  -0.0748 T22:   0.0112
REMARK   3      T33:   0.1601 T12:   0.0340
REMARK   3      T13:  -0.0315 T23:  -0.0248
REMARK   3    L TENSOR
REMARK   3      L11:   3.1397 L22:  15.2267
REMARK   3      L33:  13.2573 L12:  -3.3689
REMARK   3      L13:   4.2926 L23: -13.8685
REMARK   3    S TENSOR
REMARK   3      S11:   0.0622 S12:   0.2105 S13:  -0.3811
REMARK   3      S21:  -0.1834 S22:  -0.5969 S23:  -1.1954
REMARK   3      S31:  -0.0332 S32:   0.3345 S33:   0.5347
REMARK   3
REMARK   3   TLS GROUP : 13
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B    41        B    47
REMARK   3    ORIGIN FOR THE GROUP (A):  11.2163  24.0091  14.7421
REMARK   3    T TENSOR
REMARK   3      T11:   0.0139 T22:   0.1087
REMARK   3      T33:   0.0731 T12:   0.0114
REMARK   3      T13:   0.0182 T23:   0.0105
REMARK   3    L TENSOR
REMARK   3      L11:   8.0316 L22:   1.5049
REMARK   3      L33:   0.9483 L12:  -1.2768
REMARK   3      L13:  -2.0813 L23:   1.0605
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0165 S12:  -0.2313 S13:   0.1653
REMARK   3      S21:  -0.0816 S22:  -0.0650 S23:   0.1550
REMARK   3      S31:   0.0413 S32:  -0.2681 S33:   0.0815
REMARK   3
REMARK   3   TLS GROUP : 14
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B    48        B    55
REMARK   3    ORIGIN FOR THE GROUP (A):  20.0785  16.3183  11.7071
REMARK   3    T TENSOR
REMARK   3      T11:   0.0664 T22:   0.0771
REMARK   3      T33:   0.0534 T12:  -0.0044
REMARK   3      T13:  -0.0163 T23:  -0.0118
REMARK   3    L TENSOR
REMARK   3      L11:   1.4937 L22:   2.7004
REMARK   3      L33:   3.5246 L12:  -0.4827
REMARK   3      L13:  -1.0958 L23:  -1.3211
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0502 S12:  -0.2274 S13:   0.0091
REMARK   3      S21:   0.0733 S22:   0.1164 S23:  -0.0218
REMARK   3      S31:   0.0679 S32:   0.2707 S33:  -0.0661
REMARK   3
REMARK   3   TLS GROUP : 15
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B    56        B    60
REMARK   3    ORIGIN FOR THE GROUP (A):  33.2421  19.7425   2.2111
REMARK   3    T TENSOR
REMARK   3      T11:   0.0143 T22:   0.0928
REMARK   3      T33:   0.0968 T12:   0.0193
REMARK   3      T13:   0.0089 T23:  -0.0793
REMARK   3    L TENSOR
REMARK   3      L11:  25.5303 L22:   7.8374
REMARK   3      L33:   3.6258 L12:  12.6640
REMARK   3      L13:   2.4311 L23:  -1.0919
REMARK   3    S TENSOR
REMARK   3      S11:  -0.3168 S12:   0.5466 S13:   0.2690
REMARK   3      S21:  -0.0988 S22:   0.2868 S23:  -0.0941
REMARK   3      S31:  -0.0127 S32:   0.1686 S33:   0.0299
REMARK   3
REMARK   3   TLS GROUP : 16
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B    61        B    67
REMARK   3    ORIGIN FOR THE GROUP (A):  38.3381  20.5387   0.6129
REMARK   3    T TENSOR
REMARK   3      T11:   0.0026 T22:   0.1083
REMARK   3      T33:   0.0866 T12:  -0.0104
REMARK   3      T13:   0.0167 T23:  -0.0968
REMARK   3    L TENSOR
REMARK   3      L11:  12.7098 L22:  11.4792
REMARK   3      L33:   8.1202 L12:   8.6329
REMARK   3      L13:  -2.0113 L23:  -5.5493
REMARK   3    S TENSOR
REMARK   3      S11:   0.0053 S12:   0.4330 S13:  -0.1964
REMARK   3      S21:  -0.1371 S22:   0.1151 S23:  -0.5761
REMARK   3      S31:  -0.4101 S32:   0.2293 S33:  -0.1204
REMARK   3
REMARK   3   TLS GROUP : 17
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B    68        B    73
REMARK   3    ORIGIN FOR THE GROUP (A):  26.9045  11.8731  -1.4837
REMARK   3    T TENSOR
REMARK   3      T11:   0.0651 T22:   0.0849
REMARK   3      T33:   0.0185 T12:   0.0039
REMARK   3      T13:  -0.0031 T23:  -0.0236
REMARK   3    L TENSOR
REMARK   3      L11:  10.5927 L22:  18.4926
REMARK   3      L33:   1.5612 L12:  10.4778
REMARK   3      L13:   4.0485 L23:   4.3398
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0527 S12:   0.2117 S13:  -0.0470
REMARK   3      S21:  -0.1904 S22:   0.2695 S23:  -0.5083
REMARK   3      S31:   0.3014 S32:   0.0846 S33:  -0.2167
REMARK   3
REMARK   3   TLS GROUP : 18
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B    74        B    78
REMARK   3    ORIGIN FOR THE GROUP (A):  23.6507  11.5364   8.3175
REMARK   3    T TENSOR
REMARK   3      T11:   0.0778 T22:   0.0897
REMARK   3      T33:   0.0266 T12:  -0.0119
REMARK   3      T13:   0.0138 T23:  -0.0007
REMARK   3    L TENSOR
REMARK   3      L11:   4.4449 L22:   1.3154
REMARK   3      L33:   9.7939 L12:  -2.1351
REMARK   3      L13:  -6.3832 L23:   2.6397
REMARK   3    S TENSOR
REMARK   3      S11:   0.2684 S12:  -0.0035 S13:   0.0980
REMARK   3      S21:  -0.2999 S22:  -0.1493 S23:  -0.1590
REMARK   3      S31:  -0.1564 S32:  -0.3784 S33:  -0.1191
REMARK   3
REMARK   3   TLS GROUP : 19
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B    79        B    96
REMARK   3    ORIGIN FOR THE GROUP (A):  26.2538  20.1778  15.7916
REMARK   3    T TENSOR
REMARK   3      T11:   0.0500 T22:   0.0633
REMARK   3      T33:   0.0374 T12:  -0.0024
REMARK   3      T13:  -0.0070 T23:  -0.0112
REMARK   3    L TENSOR
REMARK   3      L11:   1.4585 L22:   3.0015
REMARK   3      L33:   0.2275 L12:   0.5801
REMARK   3      L13:   0.3421 L23:  -0.4690
REMARK   3    S TENSOR
REMARK   3      S11:   0.0662 S12:  -0.0537 S13:  -0.0266
REMARK   3      S21:   0.2327 S22:  -0.0931 S23:  -0.1194
REMARK   3      S31:   0.0258 S32:   0.0049 S33:   0.0269
REMARK   3
REMARK   3   TLS GROUP : 20
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B    97        B   103
REMARK   3    ORIGIN FOR THE GROUP (A):  19.7790  25.1325   5.1475
REMARK   3    T TENSOR
REMARK   3      T11:   0.0687 T22:   0.0749
REMARK   3      T33:   0.0399 T12:   0.0057
REMARK   3      T13:  -0.0161 T23:  -0.0077
REMARK   3    L TENSOR
REMARK   3      L11:   7.0229 L22:   6.8335
REMARK   3      L33:   2.6560 L12:   1.9905
REMARK   3      L13:   2.5317 L23:   0.0862
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0916 S12:   0.0284 S13:   0.0048
REMARK   3      S21:  -0.0920 S22:   0.0379 S23:   0.3380
REMARK   3      S31:   0.0139 S32:   0.1054 S33:   0.0536
REMARK   3
REMARK   3   TLS GROUP : 21
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B   104        B   113
REMARK   3    ORIGIN FOR THE GROUP (A):  36.7856  23.7388  12.8539
REMARK   3    T TENSOR
REMARK   3      T11:   0.0180 T22:   0.0828
REMARK   3      T33:   0.0768 T12:  -0.0024
REMARK   3      T13:  -0.0004 T23:  -0.0012
REMARK   3    L TENSOR
REMARK   3      L11:   1.5550 L22:   1.2645
REMARK   3      L33:   3.0754 L12:   1.0652
REMARK   3      L13:   1.2684 L23:  -0.1758
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0346 S12:  -0.0259 S13:  -0.2254
REMARK   3      S21:   0.0807 S22:   0.1131 S23:  -0.1229
REMARK   3      S31:  -0.0707 S32:   0.0538 S33:  -0.0784
REMARK   3
REMARK   3   TLS GROUP : 22
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B   114        B   119
REMARK   3    ORIGIN FOR THE GROUP (A):  44.1157  14.6511  11.6095
REMARK   3    T TENSOR
REMARK   3      T11:   0.0012 T22:   0.1013
REMARK   3      T33:   0.1515 T12:   0.1283
REMARK   3      T13:  -0.0531 T23:   0.0047
REMARK   3    L TENSOR
REMARK   3      L11:  11.4448 L22:  24.0984
REMARK   3      L33:  68.4181 L12:  16.1796
REMARK   3      L13:  18.8272 L23:  19.8426
REMARK   3    S TENSOR
REMARK   3      S11:   0.4219 S12:  -0.3713 S13:  -0.5359
REMARK   3      S21:  -0.0496 S22:   0.0006 S23:  -0.9635
REMARK   3      S31:   2.5122 S32:   1.5037 S33:  -0.4224
REMARK   3
REMARK   3   TLS GROUP : 23
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B   120        B   131
REMARK   3    ORIGIN FOR THE GROUP (A):  37.0238  21.3329   6.1486
REMARK   3    T TENSOR
REMARK   3      T11:   0.0479 T22:   0.1047
REMARK   3      T33:   0.0816 T12:   0.0164
REMARK   3      T13:   0.0240 T23:  -0.0507
REMARK   3    L TENSOR
REMARK   3      L11:   6.6397 L22:   1.8960
REMARK   3      L33:   2.5326 L12:   1.2486
REMARK   3      L13:   3.4197 L23:  -0.4888
REMARK   3    S TENSOR
REMARK   3      S11:   0.0339 S12:   0.2842 S13:  -0.2730
REMARK   3      S21:  -0.1454 S22:   0.0694 S23:  -0.2608
REMARK   3      S31:   0.0559 S32:   0.3054 S33:  -0.1033
REMARK   3
REMARK   3   TLS GROUP : 24
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   B   132        B   139
REMARK   3    ORIGIN FOR THE GROUP (A):  14.1012  16.1720  10.4752
REMARK   3    T TENSOR
REMARK   3      T11:   0.0264 T22:   0.0418
REMARK   3      T33:   0.1318 T12:  -0.0190
REMARK   3      T13:  -0.0317 T23:   0.0452
REMARK   3    L TENSOR
REMARK   3      L11:   7.9283 L22:   3.6784
REMARK   3      L33:   6.3351 L12:   2.5861
REMARK   3      L13:  -3.9119 L23:  -2.3579
REMARK   3    S TENSOR
REMARK   3      S11:  -0.1003 S12:  -0.1134 S13:  -0.6377
REMARK   3      S21:  -0.1824 S22:   0.1579 S23:   0.3801
REMARK   3      S31:   0.6341 S32:  -0.3308 S33:  -0.0576
REMARK   3
REMARK   3   TLS GROUP : 25
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C    41        C    46
REMARK   3    ORIGIN FOR THE GROUP (A):   9.9573  -6.2592  12.9505
REMARK   3    T TENSOR
REMARK   3      T11:   0.0069 T22:   0.0939
REMARK   3      T33:   0.0666 T12:  -0.0081
REMARK   3      T13:  -0.0079 T23:   0.0027
REMARK   3    L TENSOR
REMARK   3      L11:  21.8132 L22:   0.3877
REMARK   3      L33:   0.4240 L12:   0.5184
REMARK   3      L13:  -2.9199 L23:   0.0422
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0610 S12:  -0.1814 S13:   0.0066
REMARK   3      S21:  -0.0390 S22:  -0.1226 S23:   0.2889
REMARK   3      S31:   0.0581 S32:  -0.1664 S33:   0.1836
REMARK   3
REMARK   3   TLS GROUP : 26
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C    47        C    53
REMARK   3    ORIGIN FOR THE GROUP (A):  18.0387   1.3439  10.3662
REMARK   3    T TENSOR
REMARK   3      T11:   0.0501 T22:   0.0850
REMARK   3      T33:   0.0597 T12:   0.0046
REMARK   3      T13:   0.0032 T23:   0.0202
REMARK   3    L TENSOR
REMARK   3      L11:   2.1301 L22:   8.0941
REMARK   3      L33:  11.7580 L12:  -0.8218
REMARK   3      L13:  -3.8253 L23:   4.6075
REMARK   3    S TENSOR
REMARK   3      S11:   0.0366 S12:   0.2368 S13:  -0.0385
REMARK   3      S21:  -0.1147 S22:   0.1319 S23:  -0.0146
REMARK   3      S31:  -0.0347 S32:  -0.0271 S33:  -0.1685
REMARK   3
REMARK   3   TLS GROUP : 27
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C    54        C    59
REMARK   3    ORIGIN FOR THE GROUP (A):  26.9274   0.5793  24.5888
REMARK   3    T TENSOR
REMARK   3      T11:   0.1077 T22:   0.0858
REMARK   3      T33:   0.0094 T12:  -0.0001
REMARK   3      T13:   0.0076 T23:  -0.0266
REMARK   3    L TENSOR
REMARK   3      L11:  21.6550 L22:   8.2797
REMARK   3      L33:   1.3967 L12:  -8.0205
REMARK   3      L13:   5.3171 L23:  -2.6650
REMARK   3    S TENSOR
REMARK   3      S11:   0.1183 S12:  -0.4507 S13:  -0.4874
REMARK   3      S21:  -0.3509 S22:   0.2273 S23:   0.0695
REMARK   3      S31:   0.0126 S32:   0.1142 S33:  -0.3456
REMARK   3
REMARK   3   TLS GROUP : 28
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C    60        C    71
REMARK   3    ORIGIN FOR THE GROUP (A):  33.6244   0.2594  28.1758
REMARK   3    T TENSOR
REMARK   3      T11:   0.0640 T22:   0.0697
REMARK   3      T33:   0.0018 T12:  -0.0038
REMARK   3      T13:  -0.0320 T23:  -0.0524
REMARK   3    L TENSOR
REMARK   3      L11:  14.3466 L22:   8.4827
REMARK   3      L33:   4.4233 L12:  -9.2704
REMARK   3      L13:  -0.9314 L23:  -0.1748
REMARK   3    S TENSOR
REMARK   3      S11:  -0.2357 S12:  -0.6669 S13:   0.2025
REMARK   3      S21:   0.2514 S22:   0.3539 S23:  -0.2796
REMARK   3      S31:   0.1530 S32:   0.3021 S33:  -0.1182
REMARK   3
REMARK   3   TLS GROUP : 29
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C    72        C    77
REMARK   3    ORIGIN FOR THE GROUP (A):  22.6359   8.4945  23.2874
REMARK   3    T TENSOR
REMARK   3      T11:   0.1477 T22:   0.0224
REMARK   3      T33:   0.0164 T12:  -0.0370
REMARK   3      T13:   0.0234 T23:  -0.0091
REMARK   3    L TENSOR
REMARK   3      L11:   2.5426 L22:   6.9512
REMARK   3      L33:  33.8836 L12:  -4.0036
REMARK   3      L13:  -0.4955 L23:   5.4558
REMARK   3    S TENSOR
REMARK   3      S11:   0.2101 S12:   0.0831 S13:   0.2881
REMARK   3      S21:   0.4759 S22:   0.1252 S23:   0.1067
REMARK   3      S31:  -0.2740 S32:  -0.1152 S33:  -0.3352
REMARK   3
REMARK   3   TLS GROUP : 30
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C    78        C    96
REMARK   3    ORIGIN FOR THE GROUP (A):  26.0972  -1.1431  11.8363
REMARK   3    T TENSOR
REMARK   3      T11:   0.0570 T22:   0.0703
REMARK   3      T33:   0.0382 T12:   0.0159
REMARK   3      T13:   0.0041 T23:  -0.0063
REMARK   3    L TENSOR
REMARK   3      L11:   1.9441 L22:   2.3657
REMARK   3      L33:   0.1701 L12:  -0.0855
REMARK   3      L13:   0.1642 L23:  -0.5404
REMARK   3    S TENSOR
REMARK   3      S11:   0.0234 S12:   0.0303 S13:  -0.0240
REMARK   3      S21:  -0.1011 S22:  -0.0554 S23:  -0.1039
REMARK   3      S31:   0.0403 S32:   0.0630 S33:   0.0320
REMARK   3
REMARK   3   TLS GROUP : 31
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C    97        C   102
REMARK   3    ORIGIN FOR THE GROUP (A):  17.3537  -5.9432  21.3720
REMARK   3    T TENSOR
REMARK   3      T11:   0.0688 T22:   0.0514
REMARK   3      T33:   0.0091 T12:   0.0075
REMARK   3      T13:   0.0012 T23:  -0.0023
REMARK   3    L TENSOR
REMARK   3      L11:   6.4253 L22:   3.5402
REMARK   3      L33:   2.3563 L12:  -2.2382
REMARK   3      L13:  -1.7684 L23:  -1.6558
REMARK   3    S TENSOR
REMARK   3      S11:   0.0869 S12:   0.0522 S13:  -0.0921
REMARK   3      S21:   0.0432 S22:   0.0084 S23:   0.1958
REMARK   3      S31:  -0.1108 S32:  -0.0499 S33:  -0.0953
REMARK   3
REMARK   3   TLS GROUP : 32
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C   103        C   108
REMARK   3    ORIGIN FOR THE GROUP (A):  33.0992  -7.9806  18.9030
REMARK   3    T TENSOR
REMARK   3      T11:   0.0572 T22:   0.0925
REMARK   3      T33:   0.0479 T12:   0.0246
REMARK   3      T13:  -0.0323 T23:   0.0044
REMARK   3    L TENSOR
REMARK   3      L11:  17.2381 L22:   3.4090
REMARK   3      L33:   4.4020 L12:   2.2562
REMARK   3      L13:  -5.7910 L23:   1.4011
REMARK   3    S TENSOR
REMARK   3      S11:  -0.1742 S12:  -0.2835 S13:  -0.2746
REMARK   3      S21:   0.0672 S22:   0.0489 S23:  -0.0419
REMARK   3      S31:   0.0059 S32:  -0.0312 S33:   0.1253
REMARK   3
REMARK   3   TLS GROUP : 33
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C   109        C   116
REMARK   3    ORIGIN FOR THE GROUP (A):  40.9359  -0.8928  13.8475
REMARK   3    T TENSOR
REMARK   3      T11:   0.0860 T22:   0.0889
REMARK   3      T33:   0.0891 T12:   0.0010
REMARK   3      T13:   0.0164 T23:   0.0088
REMARK   3    L TENSOR
REMARK   3      L11:  10.4907 L22:   6.0574
REMARK   3      L33:   5.1528 L12:   0.8789
REMARK   3      L13:   2.0210 L23:   5.0018
REMARK   3    S TENSOR
REMARK   3      S11:   0.0378 S12:   0.1554 S13:   0.4520
REMARK   3      S21:  -0.1820 S22:   0.0566 S23:  -0.3154
REMARK   3      S31:  -0.3330 S32:   0.2698 S33:  -0.0944
REMARK   3
REMARK   3   TLS GROUP : 34
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C   117        C   125
REMARK   3    ORIGIN FOR THE GROUP (A):  42.1681   3.0325  21.7546
REMARK   3    T TENSOR
REMARK   3      T11:   0.0813 T22:   0.0766
REMARK   3      T33:   0.0334 T12:  -0.0448
REMARK   3      T13:   0.0188 T23:  -0.1281
REMARK   3    L TENSOR
REMARK   3      L11:   3.0294 L22:   4.9714
REMARK   3      L33:  11.9539 L12:  -2.8684
REMARK   3      L13:   4.4343 L23:  -0.6884
REMARK   3    S TENSOR
REMARK   3      S11:  -0.1243 S12:  -0.4847 S13:   0.4978
REMARK   3      S21:   0.5159 S22:  -0.1823 S23:  -0.0620
REMARK   3      S31:  -1.2063 S32:  -0.0583 S33:   0.3066
REMARK   3
REMARK   3   TLS GROUP : 35
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C   126        C   135
REMARK   3    ORIGIN FOR THE GROUP (A):  25.0303  -2.5102  21.9747
REMARK   3    T TENSOR
REMARK   3      T11:   0.1141 T22:   0.0606
REMARK   3      T33:   0.0608 T12:  -0.0177
REMARK   3      T13:  -0.0035 T23:   0.0042
REMARK   3    L TENSOR
REMARK   3      L11:  11.7271 L22:   1.7091
REMARK   3      L33:   1.7535 L12:  -3.0174
REMARK   3      L13:   0.6778 L23:   0.1234
REMARK   3    S TENSOR
REMARK   3      S11:   0.0277 S12:  -0.3456 S13:  -0.0944
REMARK   3      S21:   0.0247 S22:   0.0527 S23:   0.0936
REMARK   3      S31:  -0.0697 S32:  -0.0372 S33:  -0.0804
REMARK   3
REMARK   3   TLS GROUP : 36
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   C   136        C   140
REMARK   3    ORIGIN FOR THE GROUP (A):  10.5265   3.0178  12.5218
REMARK   3    T TENSOR
REMARK   3      T11:  -0.0205 T22:   0.0581
REMARK   3      T33:   0.0763 T12:   0.0611
REMARK   3      T13:   0.0230 T23:   0.0441
REMARK   3    L TENSOR
REMARK   3      L11:   5.2180 L22:  13.1823
REMARK   3      L33:  15.1163 L12:   4.6949
REMARK   3      L13:  -2.1088 L23:   9.4065
REMARK   3    S TENSOR
REMARK   3      S11:   0.4140 S12:   0.3455 S13:   0.7058
REMARK   3      S21:   0.1023 S22:  -0.3953 S23:   0.6269
REMARK   3      S31:  -0.3771 S32:  -0.9613 S33:  -0.0187
REMARK   3
REMARK   3   TLS GROUP : 37
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D    41        D    47
REMARK   3    ORIGIN FOR THE GROUP (A):  28.7532  14.7111  41.9151
REMARK   3    T TENSOR
REMARK   3      T11:  -0.0219 T22:   0.1236
REMARK   3      T33:   0.1219 T12:   0.0048
REMARK   3      T13:  -0.0352 T23:  -0.0268
REMARK   3    L TENSOR
REMARK   3      L11:   6.1756 L22:   1.8569
REMARK   3      L33:   0.7065 L12:  -2.8902
REMARK   3      L13:   1.0546 L23:  -1.0088
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0341 S12:   0.0388 S13:  -0.7828
REMARK   3      S21:   0.0551 S22:  -0.2523 S23:  -0.0778
REMARK   3      S31:  -0.1036 S32:   0.5674 S33:   0.2864
REMARK   3
REMARK   3   TLS GROUP : 38
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D    48        D    54
REMARK   3    ORIGIN FOR THE GROUP (A):  20.7780  22.3055  41.2766
REMARK   3    T TENSOR
REMARK   3      T11:   0.0564 T22:   0.0817
REMARK   3      T33:   0.0857 T12:  -0.0079
REMARK   3      T13:  -0.0017 T23:  -0.0079
REMARK   3    L TENSOR
REMARK   3      L11:   4.8075 L22:   9.3789
REMARK   3      L33:   8.8333 L12:  -2.8137
REMARK   3      L13:   0.8837 L23:  -1.8620
REMARK   3    S TENSOR
REMARK   3      S11:   0.0504 S12:  -0.1873 S13:  -0.1254
REMARK   3      S21:   0.1051 S22:   0.3815 S23:   0.0946
REMARK   3      S31:   0.0058 S32:  -0.3638 S33:  -0.4319
REMARK   3
REMARK   3   TLS GROUP : 39
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D    55        D    71
REMARK   3    ORIGIN FOR THE GROUP (A):   6.5369  20.2952  27.9671
REMARK   3    T TENSOR
REMARK   3      T11:   0.0423 T22:   0.0752
REMARK   3      T33:   0.0753 T12:  -0.0288
REMARK   3      T13:  -0.0366 T23:   0.0642
REMARK   3    L TENSOR
REMARK   3      L11:   8.0639 L22:   0.3333
REMARK   3      L33:   3.5261 L12:   1.6391
REMARK   3      L13:   0.0268 L23:   0.0225
REMARK   3    S TENSOR
REMARK   3      S11:  -0.1854 S12:   0.4187 S13:  -0.0068
REMARK   3      S21:   0.0944 S22:   0.1349 S23:   0.1512
REMARK   3      S31:  -0.1298 S32:  -0.2846 S33:   0.0505
REMARK   3
REMARK   3   TLS GROUP : 40
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D    72        D    76
REMARK   3    ORIGIN FOR THE GROUP (A):  15.9442  28.3533  29.6979
REMARK   3    T TENSOR
REMARK   3      T11:   0.1314 T22:   0.0411
REMARK   3      T33:   0.0435 T12:  -0.0130
REMARK   3      T13:  -0.0141 T23:   0.0450
REMARK   3    L TENSOR
REMARK   3      L11:   2.6510 L22:   1.8962
REMARK   3      L33:  19.6590 L12:   2.1756
REMARK   3      L13:  -0.4305 L23:  -1.8266
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0374 S12:  -0.2947 S13:   0.2921
REMARK   3      S21:  -0.3802 S22:  -0.0571 S23:  -0.1624
REMARK   3      S31:  -0.2403 S32:  -0.0782 S33:   0.0946
REMARK   3
REMARK   3   TLS GROUP : 41
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D    77        D    89
REMARK   3    ORIGIN FOR THE GROUP (A):  12.3971  21.5160  42.9485
REMARK   3    T TENSOR
REMARK   3      T11:   0.0099 T22:   0.0470
REMARK   3      T33:   0.0927 T12:   0.0191
REMARK   3      T13:   0.0307 T23:   0.0467
REMARK   3    L TENSOR
REMARK   3      L11:   1.3437 L22:   4.9944
REMARK   3      L33:   1.9558 L12:   1.6337
REMARK   3      L13:  -0.7680 L23:   1.2025
REMARK   3    S TENSOR
REMARK   3      S11:  -0.1250 S12:  -0.0377 S13:   0.0796
REMARK   3      S21:   0.3446 S22:   0.2271 S23:   0.5421
REMARK   3      S31:   0.0562 S32:   0.0189 S33:  -0.1021
REMARK   3
REMARK   3   TLS GROUP : 42
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D    90        D    96
REMARK   3    ORIGIN FOR THE GROUP (A):  16.4583  14.0883  41.5423
REMARK   3    T TENSOR
REMARK   3      T11:   0.0271 T22:   0.0683
REMARK   3      T33:   0.0665 T12:   0.0012
REMARK   3      T13:  -0.0241 T23:   0.0343
REMARK   3    L TENSOR
REMARK   3      L11:   6.6271 L22:   4.6999
REMARK   3      L33:   5.6282 L12:   0.3476
REMARK   3      L13:  -4.2417 L23:   1.3088
REMARK   3    S TENSOR
REMARK   3      S11:   0.0123 S12:   0.0982 S13:  -0.1766
REMARK   3      S21:   0.1682 S22:   0.0644 S23:   0.1400
REMARK   3      S31:   0.1119 S32:  -0.2319 S33:  -0.0767
REMARK   3
REMARK   3   TLS GROUP : 43
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D    97        D   101
REMARK   3    ORIGIN FOR THE GROUP (A):  23.0394  14.4894  31.8875
REMARK   3    T TENSOR
REMARK   3      T11:   0.1417 T22:   0.0115
REMARK   3      T33:   0.0060 T12:  -0.0177
REMARK   3      T13:   0.0575 T23:  -0.0215
REMARK   3    L TENSOR
REMARK   3      L11:  18.9865 L22:  12.4164
REMARK   3      L33:  12.5521 L12:   9.5580
REMARK   3      L13:   8.1669 L23:   6.7934
REMARK   3    S TENSOR
REMARK   3      S11:  -0.2245 S12:  -0.0717 S13:  -0.1796
REMARK   3      S21:  -0.8202 S22:   0.1260 S23:  -0.5473
REMARK   3      S31:   0.4491 S32:  -0.0510 S33:   0.0985
REMARK   3
REMARK   3   TLS GROUP : 44
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D   102        D   112
REMARK   3    ORIGIN FOR THE GROUP (A):   5.9457  13.8545  38.3120
REMARK   3    T TENSOR
REMARK   3      T11:   0.0274 T22:   0.0003
REMARK   3      T33:   0.1090 T12:  -0.0174
REMARK   3      T13:  -0.0055 T23:   0.0055
REMARK   3    L TENSOR
REMARK   3      L11:   7.0539 L22:   0.7825
REMARK   3      L33:   2.8698 L12:  -1.9746
REMARK   3      L13:  -1.9295 L23:  -0.1934
REMARK   3    S TENSOR
REMARK   3      S11:  -0.0553 S12:  -0.0034 S13:  -0.0305
REMARK   3      S21:  -0.0581 S22:   0.0828 S23:   0.1191
REMARK   3      S31:  -0.0244 S32:  -0.0854 S33:  -0.0275
REMARK   3
REMARK   3   TLS GROUP : 45
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D   113        D   120
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.8084  24.1020  37.9761
REMARK   3    T TENSOR
REMARK   3      T11:   0.0568 T22:   0.0490
REMARK   3      T33:   0.0902 T12:   0.0196
REMARK   3      T13:   0.0261 T23:   0.0038
REMARK   3    L TENSOR
REMARK   3      L11:  12.7452 L22:  11.1208
REMARK   3      L33:  20.1729 L12:   1.5467
REMARK   3      L13:   0.8717 L23:  -4.5656
REMARK   3    S TENSOR
REMARK   3      S11:  -0.2028 S12:  -0.1042 S13:   0.2221
REMARK   3      S21:   0.3180 S22:   0.2687 S23:   0.6488
REMARK   3      S31:  -1.2469 S32:  -0.4867 S33:  -0.0659
REMARK   3
REMARK   3   TLS GROUP : 46
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D   121        D   129
REMARK   3    ORIGIN FOR THE GROUP (A):   0.3924  17.5992  34.6716
REMARK   3    T TENSOR
REMARK   3      T11:   0.0320 T22:   0.0954
REMARK   3      T33:   0.0691 T12:  -0.0023
REMARK   3      T13:  -0.0362 T23:   0.0265
REMARK   3    L TENSOR
REMARK   3      L11:   3.5509 L22:   1.5763
REMARK   3      L33:   2.5461 L12:   0.7493
REMARK   3      L13:  -2.6848 L23:  -1.4222
REMARK   3    S TENSOR
REMARK   3      S11:  -0.1182 S12:   0.2836 S13:   0.2148
REMARK   3      S21:   0.1547 S22:   0.0974 S23:   0.1589
REMARK   3      S31:  -0.0977 S32:  -0.1749 S33:   0.0208
REMARK   3
REMARK   3   TLS GROUP : 47
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D   130        D   134
REMARK   3    ORIGIN FOR THE GROUP (A):  18.3771  17.8700  31.0101
REMARK   3    T TENSOR
REMARK   3      T11:   0.1378 T22:   0.0641
REMARK   3      T33:   0.0337 T12:  -0.0265
REMARK   3      T13:   0.0182 T23:  -0.0222
REMARK   3    L TENSOR
REMARK   3      L11:  35.6696 L22:   5.8036
REMARK   3      L33:   5.7672 L12:   5.3606
REMARK   3      L13:  10.8019 L23:   1.5604
REMARK   3    S TENSOR
REMARK   3      S11:  -0.1072 S12:   0.9062 S13:  -0.3115
REMARK   3      S21:  -0.7207 S22:   0.2669 S23:  -0.0663
REMARK   3      S31:  -0.0190 S32:   0.2063 S33:  -0.1597
REMARK   3
REMARK   3   TLS GROUP : 48
REMARK   3    NUMBER OF COMPONENTS GROUP : 1
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI
REMARK   3    RESIDUE RANGE :   D   135        D   139
REMARK   3    ORIGIN FOR THE GROUP (A):  28.2108  23.8415  41.0018
REMARK   3    T TENSOR
REMARK   3      T11:  -0.0373 T22:   0.0705
REMARK   3      T33:   0.1589 T12:  -0.0271
REMARK   3      T13:   0.0141 T23:  -0.0237
REMARK   3    L TENSOR
REMARK   3      L11:   2.6535 L22:  12.4112
REMARK   3      L33:   9.7723 L12:   5.7291
REMARK   3      L13:   0.8180 L23:   2.3966
REMARK   3    S TENSOR
REMARK   3      S11:   0.2377 S12:  -0.3659 S13:   0.4583
REMARK   3      S21:   0.2424 S22:  -0.2161 S23:  -0.2263
REMARK   3      S31:  -0.3953 S32:   0.3808 S33:  -0.0217
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, ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL
REMARK   3  B FACTORS, ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U
REMARK   3  FACTORS
REMARK   4
REMARK   4 2PBC COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-MAR-07.
REMARK 100 THE RCSB ID CODE IS RCSB042188.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION
REMARK 200  DATE OF DATA COLLECTION        : 23-JUN-06
REMARK 200  TEMPERATURE           (KELVIN) : 100
REMARK 200  PH                             : 8.0
REMARK 200  NUMBER OF CRYSTALS USED        : 1
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : N
REMARK 200  RADIATION SOURCE               : ROTATING ANODE
REMARK 200  BEAMLINE                       : NULL
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54178
REMARK 200  MONOCHROMATOR                  : GRAPHITE
REMARK 200  OPTICS                         : NULL
REMARK 200
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 32970
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800
REMARK 200  RESOLUTION RANGE LOW       (A) : 23.100
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.5
REMARK 200  DATA REDUNDANCY                : 3.400
REMARK 200  R MERGE                    (I) : NULL
REMARK 200  R SYM                      (I) : 0.04400
REMARK 200   FOR THE DATA SET  : 27.8000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.86
REMARK 200  COMPLETENESS FOR SHELL     (%) : 85.3
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.00
REMARK 200  R MERGE FOR SHELL          (I) : NULL
REMARK 200  R SYM FOR SHELL            (I) : 0.15500
REMARK 200   FOR SHELL         : 7.800
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: MOLREP
REMARK 200 STARTING MODEL: PDB ENTRY 1Y0O
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): 39.08
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.02
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 32% PEG MME550, CRYOPROTECTED IN
REMARK 280  PARATONE-N, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE
REMARK 280  298.0K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1
REMARK 290
REMARK 290      SYMOP   SYMMETRY
REMARK 290     NNNMMM   OPERATOR
REMARK 290       1555   X,Y,Z
REMARK 290       2555   -X,Y+1/2,-Z
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 -1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       19.66750
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1, 2
REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT
REMARK 300 WHICH CONSISTS OF 4 CHAIN(S). AUTHORS STATE THAT THE
REMARK 300 BIOLOGICAL UNIT OF THIS PROTEIN IS UNKNOWN.
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 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 350
REMARK 350 BIOMOLECULE: 2
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B
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 350
REMARK 350 BIOMOLECULE: 3
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C
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 350
REMARK 350 BIOMOLECULE: 4
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: D
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     GLU A   141
REMARK 465     LEU A   142
REMARK 465     THR B   140
REMARK 465     GLU B   141
REMARK 465     LEU B   142
REMARK 465     GLU C   141
REMARK 465     LEU C   142
REMARK 465     THR D   140
REMARK 465     GLU D   141
REMARK 465     LEU D   142
REMARK 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 470 I=INSERTION CODE):
REMARK 470   M RES CSSEQI  ATOMS
REMARK 470     LYS A 120    CG   CD   CE   NZ
REMARK 470     LYS C 120    CG   CD   CE   NZ
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    ASP A  62        4.11    -66.62
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS
REMARK 500
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.
REMARK 500                                 MODEL     OMEGA
REMARK 500 ARG B  138     ARG B  139                 -146.15
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 PEG A 201
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG B 201
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG C 201
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG D 201
DBREF  2PBC A   43   142  UNP    P26885   FKBP2_HUMAN     43    142
DBREF  2PBC B   43   142  UNP    P26885   FKBP2_HUMAN     43    142
DBREF  2PBC C   43   142  UNP    P26885   FKBP2_HUMAN     43    142
DBREF  2PBC D   43   142  UNP    P26885   FKBP2_HUMAN     43    142
SEQADV 2PBC GLY A   41  UNP  P26885              CLONING ARTIFACT
SEQADV 2PBC SER A   42  UNP  P26885              CLONING ARTIFACT
SEQADV 2PBC GLY B   41  UNP  P26885              CLONING ARTIFACT
SEQADV 2PBC SER B   42  UNP  P26885              CLONING ARTIFACT
SEQADV 2PBC GLY C   41  UNP  P26885              CLONING ARTIFACT
SEQADV 2PBC SER C   42  UNP  P26885              CLONING ARTIFACT
SEQADV 2PBC GLY D   41  UNP  P26885              CLONING ARTIFACT
SEQADV 2PBC SER D   42  UNP  P26885              CLONING ARTIFACT
SEQRES   1 A  102  GLY SER PRO ILE LYS SER ARG LYS GLY ASP VAL LEU HIS
SEQRES   2 A  102  MET HIS TYR THR GLY LYS LEU GLU ASP GLY THR GLU PHE
SEQRES   3 A  102  ASP SER SER LEU PRO GLN ASN GLN PRO PHE VAL PHE SER
SEQRES   4 A  102  LEU GLY THR GLY GLN VAL ILE LYS GLY TRP ASP GLN GLY
SEQRES   5 A  102  LEU LEU GLY MET CYS GLU GLY GLU LYS ARG LYS LEU VAL
SEQRES   6 A  102  ILE PRO SER GLU LEU GLY TYR GLY GLU ARG GLY ALA PRO
SEQRES   7 A  102  PRO LYS ILE PRO GLY GLY ALA THR LEU VAL PHE GLU VAL
SEQRES   8 A  102  GLU LEU LEU LYS ILE GLU ARG ARG THR GLU LEU
SEQRES   1 B  102  GLY SER PRO ILE LYS SER ARG LYS GLY ASP VAL LEU HIS
SEQRES   2 B  102  MET HIS TYR THR GLY LYS LEU GLU ASP GLY THR GLU PHE
SEQRES   3 B  102  ASP SER SER LEU PRO GLN ASN GLN PRO PHE VAL PHE SER
SEQRES   4 B  102  LEU GLY THR GLY GLN VAL ILE LYS GLY TRP ASP GLN GLY
SEQRES   5 B  102  LEU LEU GLY MET CYS GLU GLY GLU LYS ARG LYS LEU VAL
SEQRES   6 B  102  ILE PRO SER GLU LEU GLY TYR GLY GLU ARG GLY ALA PRO
SEQRES   7 B  102  PRO LYS ILE PRO GLY GLY ALA THR LEU VAL PHE GLU VAL
SEQRES   8 B  102  GLU LEU LEU LYS ILE GLU ARG ARG THR GLU LEU
SEQRES   1 C  102  GLY SER PRO ILE LYS SER ARG LYS GLY ASP VAL LEU HIS
SEQRES   2 C  102  MET HIS TYR THR GLY LYS LEU GLU ASP GLY THR GLU PHE
SEQRES   3 C  102  ASP SER SER LEU PRO GLN ASN GLN PRO PHE VAL PHE SER
SEQRES   4 C  102  LEU GLY THR GLY GLN VAL ILE LYS GLY TRP ASP GLN GLY
SEQRES   5 C  102  LEU LEU GLY MET CYS GLU GLY GLU LYS ARG LYS LEU VAL
SEQRES   6 C  102  ILE PRO SER GLU LEU GLY TYR GLY GLU ARG GLY ALA PRO
SEQRES   7 C  102  PRO LYS ILE PRO GLY GLY ALA THR LEU VAL PHE GLU VAL
SEQRES   8 C  102  GLU LEU LEU LYS ILE GLU ARG ARG THR GLU LEU
SEQRES   1 D  102  GLY SER PRO ILE LYS SER ARG LYS GLY ASP VAL LEU HIS
SEQRES   2 D  102  MET HIS TYR THR GLY LYS LEU GLU ASP GLY THR GLU PHE
SEQRES   3 D  102  ASP SER SER LEU PRO GLN ASN GLN PRO PHE VAL PHE SER
SEQRES   4 D  102  LEU GLY THR GLY GLN VAL ILE LYS GLY TRP ASP GLN GLY
SEQRES   5 D  102  LEU LEU GLY MET CYS GLU GLY GLU LYS ARG LYS LEU VAL
SEQRES   6 D  102  ILE PRO SER GLU LEU GLY TYR GLY GLU ARG GLY ALA PRO
SEQRES   7 D  102  PRO LYS ILE PRO GLY GLY ALA THR LEU VAL PHE GLU VAL
SEQRES   8 D  102  GLU LEU LEU LYS ILE GLU ARG ARG THR GLU LEU
HET    PEG  A 201       7
HET    PEG  B 201       7
HET    PEG  C 201       7
HET    PEG  D 201       7
HETNAM     PEG DI(HYDROXYETHYL)ETHER
FORMUL   5  PEG    4(C4 H10 O3)
FORMUL   9  HOH   *295(H2 O)
HELIX    1   1 ILE A   86  GLN A   91  1                                   6
HELIX    2   2 PRO A  107  GLY A  111  5                                   5
HELIX    3   3 ARG A  138  THR A  140  5                                   3
HELIX    4   4 ILE B   86  LEU B   93  1                                   8
HELIX    5   5 PRO B  107  GLY B  111  5                                   5
HELIX    6   6 ILE C   86  LEU C   93  1                                   8
HELIX    7   7 PRO C  107  GLY C  111  5                                   5
HELIX    8   8 ARG C  138  THR C  140  5                                   3
HELIX    9   9 ILE D   86  LEU D   93  1                                   8
HELIX   10  10 PRO D  107  GLY D  111  5                                   5
SHEET    1   A 3 GLU A  65  SER A  68  0
SHEET    2   A 3 VAL A  51  LYS A  59 -1  N  GLY A  58   O  ASP A  67
SHEET    3   A 3 PHE A  76  SER A  79 -1  O  PHE A  76   N  MET A  54
SHEET    1   B 4 GLU A  65  SER A  68  0
SHEET    2   B 4 VAL A  51  LYS A  59 -1  N  GLY A  58   O  ASP A  67
SHEET    3   B 4 LEU A 127  ILE A 136 -1  O  VAL A 128   N  LYS A  59
SHEET    4   B 4 LYS A 101  ILE A 106 -1  N  ARG A 102   O  VAL A 131
SHEET    1   C 3 GLU B  65  SER B  68  0
SHEET    2   C 3 VAL B  51  LEU B  60 -1  N  GLY B  58   O  ASP B  67
SHEET    3   C 3 PHE B  76  SER B  79 -1  O  PHE B  76   N  MET B  54
SHEET    1   D 4 GLU B  65  SER B  68  0
SHEET    2   D 4 VAL B  51  LEU B  60 -1  N  GLY B  58   O  ASP B  67
SHEET    3   D 4 LEU B 127  ILE B 136 -1  O  LEU B 134   N  HIS B  53
SHEET    4   D 4 LYS B 101  ILE B 106 -1  N  ILE B 106   O  LEU B 127
SHEET    1   E 3 GLU C  65  SER C  68  0
SHEET    2   E 3 VAL C  51  LEU C  60 -1  N  GLY C  58   O  ASP C  67
SHEET    3   E 3 PHE C  76  SER C  79 -1  O  PHE C  76   N  MET C  54
SHEET    1   F 4 GLU C  65  SER C  68  0
SHEET    2   F 4 VAL C  51  LEU C  60 -1  N  GLY C  58   O  ASP C  67
SHEET    3   F 4 LEU C 127  ILE C 136 -1  O  LEU C 134   N  HIS C  53
SHEET    4   F 4 LYS C 101  ILE C 106 -1  N  ILE C 106   O  LEU C 127
SHEET    1   G 3 GLU D  65  SER D  68  0
SHEET    2   G 3 VAL D  51  LEU D  60 -1  N  GLY D  58   O  PHE D  66
SHEET    3   G 3 PHE D  76  SER D  79 -1  O  PHE D  76   N  MET D  54
SHEET    1   H 4 GLU D  65  SER D  68  0
SHEET    2   H 4 VAL D  51  LEU D  60 -1  N  GLY D  58   O  PHE D  66
SHEET    3   H 4 LEU D 127  ILE D 136 -1  O  VAL D 128   N  LYS D  59
SHEET    4   H 4 LYS D 101  ILE D 106 -1  N  ILE D 106   O  LEU D 127
CISPEP   1 PRO A  118    PRO A  119          0         0.21
CISPEP   2 PRO B  118    PRO B  119          0        -1.66
CISPEP   3 PRO C  118    PRO C  119          0         4.98
CISPEP   4 PRO D  118    PRO D  119          0         5.79
SITE     1 AC1  6 TYR A  56  VAL A  85  ILE A  86  TRP A  89
SITE     2 AC1  6 TYR A 112  HOH A 257
SITE     1 AC2  5 TYR B  56  VAL B  85  ILE B  86  TRP B  89
SITE     2 AC2  5 HOH B 225
SITE     1 AC3  7 TYR C  56  PHE C  76  VAL C  85  ILE C  86
SITE     2 AC3  7 TRP C  89  TYR C 112  HOH C 260
SITE     1 AC4  5 TYR D  56  VAL D  85  ILE D  86  TRP D  89
SITE     2 AC4  5 HOH D 232
CRYST1   42.430   39.335  108.316  90.00  91.28  90.00 P 1 21 1      8
ORIGX1      1.000000  0.000000  0.000000        0.00000
ORIGX2      0.000000  1.000000  0.000000        0.00000
ORIGX3      0.000000  0.000000  1.000000        0.00000
SCALE1      0.023568  0.000000  0.000527        0.00000
SCALE2      0.000000  0.025423  0.000000        0.00000
SCALE3      0.000000  0.000000  0.009235        0.00000
      
PROCHECK
Go to PROCHECK summary
 References