HEADER SIGNALING PROTEIN 08-SEP-10 3OSA
TITLE ESTROGEN RECEPTOR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ESTROGEN RECEPTOR;
COMPND 3 CHAIN: A, B, C, D;
COMPND 4 SYNONYM: ER, ER-ALPHA, ESTRADIOL RECEPTOR, NUCLEAR RECEPTOR SUBFAMILY
COMPND 5 3 GROUP A MEMBER 1;
COMPND 6 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: ESR1, ESR, NR3A1;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS ESTROGEN RECEPTOR COMPLEX, SIGNALING PROTEIN
EXPDTA X-RAY DIFFRACTION
AUTHOR J.BRUNING,A.A.PARENT,G.GIL,M.ZHAO,J.NOWAK,M.C.PACE,C.L.SMITH,
AUTHOR 2 P.V.AFONINE,P.D.ADAMS,J.A.KATZENELLENBOGEN,K.W.NETTLES
REVDAT 3 21-FEB-24 3OSA 1 REMARK
REVDAT 2 06-OCT-21 3OSA 1 REMARK SEQADV
REVDAT 1 10-NOV-10 3OSA 0
JRNL AUTH J.B.BRUNING,A.A.PARENT,G.GIL,M.ZHAO,J.NOWAK,M.C.PACE,
JRNL AUTH 2 C.L.SMITH,P.V.AFONINE,P.D.ADAMS,J.A.KATZENELLENBOGEN,
JRNL AUTH 3 K.W.NETTLES
JRNL TITL COUPLING OF RECEPTOR CONFORMATION AND LIGAND ORIENTATION
JRNL TITL 2 DETERMINE GRADED ACTIVITY.
JRNL REF NAT.CHEM.BIOL. V. 6 837 2010
JRNL REFN ISSN 1552-4450
JRNL PMID 20924370
JRNL DOI 10.1038/NCHEMBIO.451
REMARK 2
REMARK 2 RESOLUTION. 2.30 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE)
REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN
REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,
REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,
REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,
REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON,
REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,
REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT
REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART
REMARK 3
REMARK 3 REFINEMENT TARGET : ML
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.30
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 38.15
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.150
REMARK 3 COMPLETENESS FOR RANGE (%) : 87.8
REMARK 3 NUMBER OF REFLECTIONS : 38048
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.199
REMARK 3 R VALUE (WORKING SET) : 0.196
REMARK 3 FREE R VALUE : 0.240
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.010
REMARK 3 FREE R VALUE TEST SET COUNT : 1908
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS).
REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE
REMARK 3 1 38.1582 - 5.5296 0.99 2930 145 0.2111 0.2379
REMARK 3 2 5.5296 - 4.3911 0.99 2895 162 0.1680 0.2023
REMARK 3 3 4.3911 - 3.8366 0.99 2904 148 0.1540 0.1830
REMARK 3 4 3.8366 - 3.4861 0.97 2894 134 0.1679 0.1918
REMARK 3 5 3.4861 - 3.2364 0.95 2754 166 0.1826 0.2600
REMARK 3 6 3.2364 - 3.0456 0.93 2768 125 0.1871 0.2456
REMARK 3 7 3.0456 - 2.8932 0.91 2645 164 0.1933 0.2124
REMARK 3 8 2.8932 - 2.7673 0.88 2573 122 0.2002 0.2425
REMARK 3 9 2.7673 - 2.6608 0.86 2512 114 0.2103 0.2419
REMARK 3 10 2.6608 - 2.5690 0.82 2437 141 0.2086 0.2776
REMARK 3 11 2.5690 - 2.4887 0.81 2391 134 0.2196 0.2705
REMARK 3 12 2.4887 - 2.4175 0.79 2285 144 0.2263 0.3097
REMARK 3 13 2.4175 - 2.3539 0.75 2197 112 0.2499 0.3208
REMARK 3 14 2.3539 - 2.2965 0.65 1955 97 0.2558 0.3236
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL
REMARK 3 SOLVENT RADIUS : 1.11
REMARK 3 SHRINKAGE RADIUS : 0.90
REMARK 3 K_SOL : 0.38
REMARK 3 B_SOL : 55.96
REMARK 3
REMARK 3 ERROR ESTIMATES.
REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 2.080
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : -3.51200
REMARK 3 B22 (A**2) : -10.77400
REMARK 3 B33 (A**2) : 14.28600
REMARK 3 B12 (A**2) : -2.37650
REMARK 3 B13 (A**2) : -1.00690
REMARK 3 B23 (A**2) : 0.17720
REMARK 3
REMARK 3 TWINNING INFORMATION.
REMARK 3 FRACTION: NULL
REMARK 3 OPERATOR: NULL
REMARK 3
REMARK 3 DEVIATIONS FROM IDEAL VALUES.
REMARK 3 RMSD COUNT
REMARK 3 BOND : 0.015 7633
REMARK 3 ANGLE : 1.656 10344
REMARK 3 CHIRALITY : 0.097 1212
REMARK 3 PLANARITY : 0.006 1280
REMARK 3 DIHEDRAL : 17.934 2772
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 80
REMARK 3 TLS GROUP : 1
REMARK 3 SELECTION: (CHAIN A AND RESID 306:328)
REMARK 3 ORIGIN FOR THE GROUP (A): 5.1676 -26.0594 -69.4213
REMARK 3 T TENSOR
REMARK 3 T11: 0.1421 T22: 0.1742
REMARK 3 T33: 0.2581 T12: 0.0387
REMARK 3 T13: 0.0139 T23: 0.0137
REMARK 3 L TENSOR
REMARK 3 L11: 0.0672 L22: 0.0160
REMARK 3 L33: 0.1060 L12: -0.0654
REMARK 3 L13: 0.0112 L23: -0.1293
REMARK 3 S TENSOR
REMARK 3 S11: 0.0612 S12: 0.0549 S13: -0.0785
REMARK 3 S21: -0.1176 S22: -0.1053 S23: -0.3669
REMARK 3 S31: 0.1081 S32: 0.2523 S33: 0.0002
REMARK 3 TLS GROUP : 2
REMARK 3 SELECTION: (CHAIN A AND RESID 329:335)
REMARK 3 ORIGIN FOR THE GROUP (A): -18.3560 -47.8851 -66.8561
REMARK 3 T TENSOR
REMARK 3 T11: 0.3712 T22: 0.3469
REMARK 3 T33: 0.7935 T12: 0.0540
REMARK 3 T13: -0.1013 T23: 0.0605
REMARK 3 L TENSOR
REMARK 3 L11: -0.0007 L22: -0.0026
REMARK 3 L33: 0.0103 L12: 0.0020
REMARK 3 L13: 0.0081 L23: 0.0034
REMARK 3 S TENSOR
REMARK 3 S11: -0.1816 S12: 0.1099 S13: -0.2130
REMARK 3 S21: -0.0425 S22: -0.2881 S23: -0.0427
REMARK 3 S31: -0.1052 S32: -0.2362 S33: 0.0001
REMARK 3 TLS GROUP : 3
REMARK 3 SELECTION: (CHAIN A AND RESID 336:350)
REMARK 3 ORIGIN FOR THE GROUP (A): -20.8472 -39.5756 -62.5984
REMARK 3 T TENSOR
REMARK 3 T11: 0.1273 T22: 0.1383
REMARK 3 T33: 0.2445 T12: -0.0071
REMARK 3 T13: -0.0176 T23: 0.0063
REMARK 3 L TENSOR
REMARK 3 L11: -0.0117 L22: 0.0154
REMARK 3 L33: 0.0018 L12: -0.0070
REMARK 3 L13: 0.0405 L23: 0.0005
REMARK 3 S TENSOR
REMARK 3 S11: 0.0531 S12: 0.0212 S13: 0.2295
REMARK 3 S21: -0.1240 S22: 0.0514 S23: 0.2474
REMARK 3 S31: 0.1438 S32: 0.1281 S33: -0.0002
REMARK 3 TLS GROUP : 4
REMARK 3 SELECTION: (CHAIN A AND RESID 351:364)
REMARK 3 ORIGIN FOR THE GROUP (A): -2.1749 -31.3815 -60.4379
REMARK 3 T TENSOR
REMARK 3 T11: 0.1081 T22: 0.0950
REMARK 3 T33: 0.0991 T12: 0.0083
REMARK 3 T13: -0.0084 T23: 0.0124
REMARK 3 L TENSOR
REMARK 3 L11: 0.1259 L22: 0.0661
REMARK 3 L33: 0.0324 L12: -0.1211
REMARK 3 L13: -0.0172 L23: 0.0339
REMARK 3 S TENSOR
REMARK 3 S11: -0.0495 S12: 0.2200 S13: -0.2331
REMARK 3 S21: 0.1593 S22: 0.0378 S23: 0.0396
REMARK 3 S31: -0.0836 S32: 0.1688 S33: -0.0017
REMARK 3 TLS GROUP : 5
REMARK 3 SELECTION: (CHAIN A AND RESID 365:374)
REMARK 3 ORIGIN FOR THE GROUP (A): 2.8204 -19.3504 -54.4104
REMARK 3 T TENSOR
REMARK 3 T11: 0.2568 T22: 0.3133
REMARK 3 T33: 0.2110 T12: -0.0489
REMARK 3 T13: -0.0874 T23: 0.0539
REMARK 3 L TENSOR
REMARK 3 L11: -0.0025 L22: 0.0000
REMARK 3 L33: 0.0003 L12: 0.0043
REMARK 3 L13: -0.0116 L23: -0.0059
REMARK 3 S TENSOR
REMARK 3 S11: -0.1482 S12: -0.1244 S13: 0.0622
REMARK 3 S21: 0.1851 S22: 0.2063 S23: -0.0267
REMARK 3 S31: -0.0213 S32: -0.0706 S33: 0.0002
REMARK 3 TLS GROUP : 6
REMARK 3 SELECTION: (CHAIN A AND RESID 375:396)
REMARK 3 ORIGIN FOR THE GROUP (A): -9.4709 -25.6964 -64.4193
REMARK 3 T TENSOR
REMARK 3 T11: 0.0972 T22: 0.0268
REMARK 3 T33: 0.0317 T12: 0.0274
REMARK 3 T13: -0.0398 T23: 0.0017
REMARK 3 L TENSOR
REMARK 3 L11: 0.2392 L22: 0.2871
REMARK 3 L33: 1.5411 L12: 0.0398
REMARK 3 L13: -0.0871 L23: -0.3326
REMARK 3 S TENSOR
REMARK 3 S11: 0.3225 S12: -0.0874 S13: 0.2118
REMARK 3 S21: 0.0458 S22: 0.2837 S23: 0.1035
REMARK 3 S31: -0.0015 S32: -0.2011 S33: 0.4515
REMARK 3 TLS GROUP : 7
REMARK 3 SELECTION: (CHAIN A AND RESID 397:402)
REMARK 3 ORIGIN FOR THE GROUP (A): -16.3183 -34.1326 -79.6252
REMARK 3 T TENSOR
REMARK 3 T11: 0.3740 T22: 0.1879
REMARK 3 T33: 0.2883 T12: -0.0034
REMARK 3 T13: -0.1500 T23: -0.0418
REMARK 3 L TENSOR
REMARK 3 L11: 0.0029 L22: -0.0027
REMARK 3 L33: -0.0017 L12: 0.0039
REMARK 3 L13: -0.0021 L23: 0.0118
REMARK 3 S TENSOR
REMARK 3 S11: 0.0614 S12: -0.0372 S13: -0.0692
REMARK 3 S21: -0.1131 S22: 0.0352 S23: 0.0086
REMARK 3 S31: 0.0881 S32: -0.0327 S33: -0.0001
REMARK 3 TLS GROUP : 8
REMARK 3 SELECTION: (CHAIN A AND RESID 403:412)
REMARK 3 ORIGIN FOR THE GROUP (A): -17.9990 -37.9675 -72.9019
REMARK 3 T TENSOR
REMARK 3 T11: 0.1808 T22: -0.7014
REMARK 3 T33: 0.2061 T12: 0.1815
REMARK 3 T13: -0.0181 T23: -0.1542
REMARK 3 L TENSOR
REMARK 3 L11: 0.0506 L22: 0.0342
REMARK 3 L33: 0.0198 L12: -0.0282
REMARK 3 L13: 0.0009 L23: 0.0234
REMARK 3 S TENSOR
REMARK 3 S11: -0.0953 S12: -0.0668 S13: 0.0618
REMARK 3 S21: -0.1777 S22: -0.0471 S23: 0.0498
REMARK 3 S31: 0.0909 S32: 0.3635 S33: -0.0389
REMARK 3 TLS GROUP : 9
REMARK 3 SELECTION: (CHAIN A AND RESID 413:421)
REMARK 3 ORIGIN FOR THE GROUP (A): -28.3191 -33.5439 -68.5822
REMARK 3 T TENSOR
REMARK 3 T11: 0.4178 T22: 0.3093
REMARK 3 T33: 0.7466 T12: -0.0902
REMARK 3 T13: -0.1165 T23: -0.0061
REMARK 3 L TENSOR
REMARK 3 L11: -0.0038 L22: -0.0024
REMARK 3 L33: 0.0026 L12: 0.0036
REMARK 3 L13: -0.0072 L23: 0.0239
REMARK 3 S TENSOR
REMARK 3 S11: 0.0399 S12: -0.1447 S13: 0.1006
REMARK 3 S21: -0.0853 S22: -0.1699 S23: 0.1945
REMARK 3 S31: 0.1014 S32: 0.0136 S33: -0.0000
REMARK 3 TLS GROUP : 10
REMARK 3 SELECTION: (CHAIN A AND RESID 422:433)
REMARK 3 ORIGIN FOR THE GROUP (A): -21.6782 -26.2517 -73.4191
REMARK 3 T TENSOR
REMARK 3 T11: 0.1729 T22: 0.1672
REMARK 3 T33: 0.1851 T12: 0.0121
REMARK 3 T13: -0.0498 T23: 0.0102
REMARK 3 L TENSOR
REMARK 3 L11: -0.0010 L22: 0.0130
REMARK 3 L33: 0.0112 L12: 0.0052
REMARK 3 L13: 0.0213 L23: -0.0071
REMARK 3 S TENSOR
REMARK 3 S11: -0.2453 S12: 0.0722 S13: -0.0006
REMARK 3 S21: -0.1484 S22: 0.2064 S23: -0.0166
REMARK 3 S31: -0.0383 S32: -0.2192 S33: 0.0000
REMARK 3 TLS GROUP : 11
REMARK 3 SELECTION: (CHAIN A AND RESID 434:437)
REMARK 3 ORIGIN FOR THE GROUP (A): -13.2777 -22.8851 -81.8432
REMARK 3 T TENSOR
REMARK 3 T11: 0.2219 T22: 0.3148
REMARK 3 T33: 0.2310 T12: -0.0893
REMARK 3 T13: 0.0047 T23: -0.0335
REMARK 3 L TENSOR
REMARK 3 L11: 0.0010 L22: 0.0022
REMARK 3 L33: -0.0012 L12: -0.0008
REMARK 3 L13: -0.0021 L23: 0.0037
REMARK 3 S TENSOR
REMARK 3 S11: -0.0760 S12: -0.0604 S13: 0.0060
REMARK 3 S21: -0.1766 S22: -0.0475 S23: -0.0613
REMARK 3 S31: 0.1007 S32: 0.0671 S33: -0.0001
REMARK 3 TLS GROUP : 12
REMARK 3 SELECTION: (CHAIN A AND RESID 438:457)
REMARK 3 ORIGIN FOR THE GROUP (A): -4.0485 -20.9480 -71.8795
REMARK 3 T TENSOR
REMARK 3 T11: 0.0843 T22: 0.0915
REMARK 3 T33: 0.1286 T12: 0.0190
REMARK 3 T13: 0.0418 T23: -0.0045
REMARK 3 L TENSOR
REMARK 3 L11: 0.4079 L22: 0.4505
REMARK 3 L33: 0.4513 L12: 0.3394
REMARK 3 L13: 0.0247 L23: -0.0622
REMARK 3 S TENSOR
REMARK 3 S11: -0.1915 S12: 0.0975 S13: 0.0511
REMARK 3 S21: -0.1453 S22: -0.1710 S23: -0.3099
REMARK 3 S31: -0.1682 S32: 0.1673 S33: -0.0298
REMARK 3 TLS GROUP : 13
REMARK 3 SELECTION: (CHAIN A AND RESID 458:462)
REMARK 3 ORIGIN FOR THE GROUP (A): -7.0319 -11.1218 -55.2799
REMARK 3 T TENSOR
REMARK 3 T11: 0.7390 T22: 0.6092
REMARK 3 T33: 0.3458 T12: 0.5327
REMARK 3 T13: -0.0006 T23: 0.0849
REMARK 3 L TENSOR
REMARK 3 L11: 0.1488 L22: 0.0622
REMARK 3 L33: -0.0865 L12: 0.0776
REMARK 3 L13: -0.0026 L23: -0.0314
REMARK 3 S TENSOR
REMARK 3 S11: 0.0194 S12: -0.0272 S13: 0.0763
REMARK 3 S21: 0.1057 S22: 0.0122 S23: 0.0752
REMARK 3 S31: -0.0107 S32: 0.0031 S33: 0.0014
REMARK 3 TLS GROUP : 14
REMARK 3 SELECTION: (CHAIN A AND RESID 463:468)
REMARK 3 ORIGIN FOR THE GROUP (A): 0.7778 -7.2361 -47.9169
REMARK 3 T TENSOR
REMARK 3 T11: 0.8839 T22: 0.7394
REMARK 3 T33: 1.1006 T12: -0.1337
REMARK 3 T13: -0.2357 T23: -0.0281
REMARK 3 L TENSOR
REMARK 3 L11: -0.0133 L22: 0.0121
REMARK 3 L33: -0.0026 L12: 0.0058
REMARK 3 L13: -0.0048 L23: -0.0052
REMARK 3 S TENSOR
REMARK 3 S11: 0.0002 S12: 0.0240 S13: -0.0064
REMARK 3 S21: -0.0352 S22: -0.0308 S23: 0.0247
REMARK 3 S31: -0.0836 S32: -0.0551 S33: -0.0000
REMARK 3 TLS GROUP : 15
REMARK 3 SELECTION: (CHAIN A AND RESID 469:473)
REMARK 3 ORIGIN FOR THE GROUP (A): 2.3690 -8.4730 -54.3052
REMARK 3 T TENSOR
REMARK 3 T11: 0.3810 T22: 0.2794
REMARK 3 T33: 0.5563 T12: -0.0845
REMARK 3 T13: 0.0543 T23: 0.0519
REMARK 3 L TENSOR
REMARK 3 L11: 0.0034 L22: 0.0037
REMARK 3 L33: 0.0036 L12: -0.0012
REMARK 3 L13: -0.0037 L23: 0.0005
REMARK 3 S TENSOR
REMARK 3 S11: -0.1157 S12: -0.1415 S13: 0.0477
REMARK 3 S21: 0.0036 S22: -0.0553 S23: 0.0259
REMARK 3 S31: 0.0421 S32: 0.0865 S33: 0.0001
REMARK 3 TLS GROUP : 16
REMARK 3 SELECTION: (CHAIN A AND RESID 474:478)
REMARK 3 ORIGIN FOR THE GROUP (A): 3.2294 -11.1036 -61.1854
REMARK 3 T TENSOR
REMARK 3 T11: 0.2722 T22: 0.3297
REMARK 3 T33: 0.2546 T12: 0.0704
REMARK 3 T13: -0.1243 T23: 0.0170
REMARK 3 L TENSOR
REMARK 3 L11: 0.0196 L22: -0.0009
REMARK 3 L33: 0.0132 L12: 0.0039
REMARK 3 L13: -0.0308 L23: -0.0159
REMARK 3 S TENSOR
REMARK 3 S11: 0.0968 S12: -0.0299 S13: 0.1895
REMARK 3 S21: 0.0564 S22: 0.1923 S23: -0.0060
REMARK 3 S31: -0.2350 S32: 0.1922 S33: 0.0003
REMARK 3 TLS GROUP : 17
REMARK 3 SELECTION: (CHAIN A AND RESID 479:512)
REMARK 3 ORIGIN FOR THE GROUP (A): -1.9356 -12.8142 -78.4352
REMARK 3 T TENSOR
REMARK 3 T11: 0.0065 T22: 0.0632
REMARK 3 T33: 0.0016 T12: -0.0185
REMARK 3 T13: 0.0793 T23: 0.0572
REMARK 3 L TENSOR
REMARK 3 L11: 0.2143 L22: 0.3855
REMARK 3 L33: 0.3341 L12: 0.2303
REMARK 3 L13: 0.2423 L23: 0.0106
REMARK 3 S TENSOR
REMARK 3 S11: 0.0580 S12: 0.0759 S13: -0.1242
REMARK 3 S21: -0.1437 S22: 0.0800 S23: -0.0656
REMARK 3 S31: 0.1313 S32: 0.2888 S33: 0.2004
REMARK 3 TLS GROUP : 18
REMARK 3 SELECTION: (CHAIN A AND RESID 513:521)
REMARK 3 ORIGIN FOR THE GROUP (A): -18.3422 -19.7720 -66.0845
REMARK 3 T TENSOR
REMARK 3 T11: -1.0399 T22: -0.4961
REMARK 3 T33: -0.0549 T12: -0.7881
REMARK 3 T13: -0.3852 T23: -0.2630
REMARK 3 L TENSOR
REMARK 3 L11: 0.0024 L22: 0.0823
REMARK 3 L33: -0.0019 L12: -0.0228
REMARK 3 L13: 0.0746 L23: -0.0407
REMARK 3 S TENSOR
REMARK 3 S11: -0.1187 S12: 0.2587 S13: 0.1286
REMARK 3 S21: 0.3974 S22: 0.0001 S23: 0.0744
REMARK 3 S31: 0.2045 S32: 0.1201 S33: -0.0436
REMARK 3 TLS GROUP : 19
REMARK 3 SELECTION: (CHAIN A AND RESID 522:532)
REMARK 3 ORIGIN FOR THE GROUP (A): -22.6865 -28.5556 -54.9864
REMARK 3 T TENSOR
REMARK 3 T11: 0.4607 T22: 0.1750
REMARK 3 T33: 0.3169 T12: 0.0366
REMARK 3 T13: -0.0380 T23: -0.0011
REMARK 3 L TENSOR
REMARK 3 L11: 0.0008 L22: -0.0078
REMARK 3 L33: 0.0023 L12: -0.0145
REMARK 3 L13: -0.0310 L23: 0.0021
REMARK 3 S TENSOR
REMARK 3 S11: 0.2732 S12: 0.0955 S13: -0.1021
REMARK 3 S21: 0.1870 S22: -0.0100 S23: 0.1359
REMARK 3 S31: -0.0121 S32: -0.2408 S33: -0.0001
REMARK 3 TLS GROUP : 20
REMARK 3 SELECTION: (CHAIN A AND RESID 533:546)
REMARK 3 ORIGIN FOR THE GROUP (A): -5.8982 -29.0007 -49.7878
REMARK 3 T TENSOR
REMARK 3 T11: 0.2741 T22: 0.0111
REMARK 3 T33: -0.0061 T12: -0.1004
REMARK 3 T13: 0.0994 T23: 0.1226
REMARK 3 L TENSOR
REMARK 3 L11: -0.0100 L22: 0.0339
REMARK 3 L33: 0.1228 L12: 0.0143
REMARK 3 L13: 0.0285 L23: -0.0755
REMARK 3 S TENSOR
REMARK 3 S11: 0.0452 S12: -0.3984 S13: 0.1226
REMARK 3 S21: -0.0613 S22: -0.0298 S23: 0.1469
REMARK 3 S31: 0.0924 S32: -0.1943 S33: -0.0212
REMARK 3 TLS GROUP : 21
REMARK 3 SELECTION: (CHAIN B AND RESID 306:312)
REMARK 3 ORIGIN FOR THE GROUP (A): 11.9118 -26.3626 -21.8152
REMARK 3 T TENSOR
REMARK 3 T11: 0.3040 T22: 0.1853
REMARK 3 T33: 0.3935 T12: 0.1148
REMARK 3 T13: 0.0178 T23: 0.0147
REMARK 3 L TENSOR
REMARK 3 L11: 0.0041 L22: -0.0024
REMARK 3 L33: 0.0018 L12: -0.0017
REMARK 3 L13: 0.0054 L23: -0.0048
REMARK 3 S TENSOR
REMARK 3 S11: -0.1218 S12: -0.0082 S13: -0.0205
REMARK 3 S21: -0.0398 S22: 0.0138 S23: -0.0115
REMARK 3 S31: -0.0654 S32: -0.0465 S33: -0.0000
REMARK 3 TLS GROUP : 22
REMARK 3 SELECTION: (CHAIN B AND RESID 313:329)
REMARK 3 ORIGIN FOR THE GROUP (A): 2.1960 -12.2584 -19.1809
REMARK 3 T TENSOR
REMARK 3 T11: 0.0925 T22: 0.1305
REMARK 3 T33: 0.1437 T12: -0.0339
REMARK 3 T13: -0.0371 T23: -0.0183
REMARK 3 L TENSOR
REMARK 3 L11: -0.1215 L22: -0.1287
REMARK 3 L33: 0.1933 L12: 0.1979
REMARK 3 L13: -0.1965 L23: 0.0108
REMARK 3 S TENSOR
REMARK 3 S11: -0.2237 S12: -0.0650 S13: 0.2736
REMARK 3 S21: 0.2516 S22: 0.0828 S23: -0.1842
REMARK 3 S31: -0.2136 S32: 0.3445 S33: -0.0045
REMARK 3 TLS GROUP : 23
REMARK 3 SELECTION: (CHAIN B AND RESID 330:335)
REMARK 3 ORIGIN FOR THE GROUP (A): -18.5496 5.6909 -22.6127
REMARK 3 T TENSOR
REMARK 3 T11: 0.3114 T22: 0.5382
REMARK 3 T33: 0.6399 T12: 0.0529
REMARK 3 T13: -0.1335 T23: -0.0810
REMARK 3 L TENSOR
REMARK 3 L11: -0.0089 L22: 0.0057
REMARK 3 L33: 0.0111 L12: 0.0041
REMARK 3 L13: -0.0103 L23: 0.0005
REMARK 3 S TENSOR
REMARK 3 S11: -0.0139 S12: 0.1772 S13: 0.2492
REMARK 3 S21: -0.0142 S22: -0.2280 S23: 0.0370
REMARK 3 S31: 0.1357 S32: 0.1002 S33: -0.0001
REMARK 3 TLS GROUP : 24
REMARK 3 SELECTION: (CHAIN B AND RESID 336:350)
REMARK 3 ORIGIN FOR THE GROUP (A): -21.1189 -3.0157 -26.5284
REMARK 3 T TENSOR
REMARK 3 T11: 0.1110 T22: 0.1333
REMARK 3 T33: 0.2187 T12: -0.0156
REMARK 3 T13: -0.0279 T23: -0.0834
REMARK 3 L TENSOR
REMARK 3 L11: -0.0048 L22: 0.0386
REMARK 3 L33: 0.0165 L12: 0.0050
REMARK 3 L13: -0.0146 L23: -0.0355
REMARK 3 S TENSOR
REMARK 3 S11: 0.0051 S12: -0.0412 S13: 0.0771
REMARK 3 S21: 0.1551 S22: -0.3014 S23: 0.2774
REMARK 3 S31: -0.0653 S32: 0.0358 S33: 0.0002
REMARK 3 TLS GROUP : 25
REMARK 3 SELECTION: (CHAIN B AND RESID 351:364)
REMARK 3 ORIGIN FOR THE GROUP (A): -2.0612 -11.0995 -28.6808
REMARK 3 T TENSOR
REMARK 3 T11: 0.0715 T22: 0.0862
REMARK 3 T33: 0.1509 T12: -0.0282
REMARK 3 T13: 0.0173 T23: 0.0133
REMARK 3 L TENSOR
REMARK 3 L11: 0.0106 L22: 0.0175
REMARK 3 L33: 0.2950 L12: 0.1011
REMARK 3 L13: 0.0003 L23: 0.0129
REMARK 3 S TENSOR
REMARK 3 S11: -0.1424 S12: -0.0224 S13: 0.1742
REMARK 3 S21: -0.1790 S22: 0.0106 S23: 0.0356
REMARK 3 S31: 0.0279 S32: 0.1197 S33: -0.0258
REMARK 3 TLS GROUP : 26
REMARK 3 SELECTION: (CHAIN B AND RESID 365:374)
REMARK 3 ORIGIN FOR THE GROUP (A): 2.9122 -23.1087 -34.7492
REMARK 3 T TENSOR
REMARK 3 T11: 0.2317 T22: 0.2635
REMARK 3 T33: 0.2550 T12: 0.0267
REMARK 3 T13: 0.0864 T23: 0.0177
REMARK 3 L TENSOR
REMARK 3 L11: -0.0146 L22: 0.0102
REMARK 3 L33: 0.0085 L12: 0.0055
REMARK 3 L13: 0.0281 L23: -0.0046
REMARK 3 S TENSOR
REMARK 3 S11: -0.1617 S12: 0.1320 S13: -0.2657
REMARK 3 S21: -0.1958 S22: 0.0168 S23: 0.1600
REMARK 3 S31: -0.0295 S32: 0.0018 S33: -0.0000
REMARK 3 TLS GROUP : 27
REMARK 3 SELECTION: (CHAIN B AND RESID 375:396)
REMARK 3 ORIGIN FOR THE GROUP (A): -9.3353 -16.7902 -24.6781
REMARK 3 T TENSOR
REMARK 3 T11: 0.1424 T22: 0.1008
REMARK 3 T33: 0.0187 T12: -0.0078
REMARK 3 T13: 0.0329 T23: 0.0094
REMARK 3 L TENSOR
REMARK 3 L11: 0.0773 L22: 0.1569
REMARK 3 L33: 0.3613 L12: -0.0660
REMARK 3 L13: -0.0845 L23: -0.1568
REMARK 3 S TENSOR
REMARK 3 S11: -0.0130 S12: -0.0534 S13: 0.0531
REMARK 3 S21: 0.1054 S22: 0.1191 S23: 0.2667
REMARK 3 S31: -0.0367 S32: 0.0709 S33: 0.2610
REMARK 3 TLS GROUP : 28
REMARK 3 SELECTION: (CHAIN B AND RESID 397:410)
REMARK 3 ORIGIN FOR THE GROUP (A): -15.6173 -5.5085 -13.7488
REMARK 3 T TENSOR
REMARK 3 T11: 0.1868 T22: 0.1055
REMARK 3 T33: 0.1175 T12: -0.0427
REMARK 3 T13: 0.0293 T23: -0.0361
REMARK 3 L TENSOR
REMARK 3 L11: -0.0068 L22: 0.0152
REMARK 3 L33: -0.0065 L12: -0.0186
REMARK 3 L13: -0.0066 L23: -0.0043
REMARK 3 S TENSOR
REMARK 3 S11: 0.0120 S12: -0.2473 S13: 0.1014
REMARK 3 S21: 0.1356 S22: -0.0135 S23: -0.0414
REMARK 3 S31: 0.0140 S32: -0.0465 S33: 0.0000
REMARK 3 TLS GROUP : 29
REMARK 3 SELECTION: (CHAIN B AND RESID 411:415)
REMARK 3 ORIGIN FOR THE GROUP (A): -26.4790 -6.1920 -14.5254
REMARK 3 T TENSOR
REMARK 3 T11: 0.7695 T22: 0.6695
REMARK 3 T33: 0.7081 T12: 0.3153
REMARK 3 T13: 0.5243 T23: 0.1689
REMARK 3 L TENSOR
REMARK 3 L11: -0.0009 L22: -0.0010
REMARK 3 L33: -0.0048 L12: -0.0041
REMARK 3 L13: 0.0019 L23: -0.0009
REMARK 3 S TENSOR
REMARK 3 S11: -0.0021 S12: 0.0435 S13: -0.0142
REMARK 3 S21: -0.0581 S22: 0.0705 S23: -0.0495
REMARK 3 S31: -0.0803 S32: 0.1196 S33: 0.0000
REMARK 3 TLS GROUP : 30
REMARK 3 SELECTION: (CHAIN B AND RESID 416:421)
REMARK 3 ORIGIN FOR THE GROUP (A): -28.8699 -11.3414 -22.7826
REMARK 3 T TENSOR
REMARK 3 T11: 0.3234 T22: 0.3728
REMARK 3 T33: 0.8171 T12: 0.1208
REMARK 3 T13: -0.1440 T23: -0.1796
REMARK 3 L TENSOR
REMARK 3 L11: 0.0010 L22: 0.0016
REMARK 3 L33: -0.0025 L12: 0.0025
REMARK 3 L13: 0.0082 L23: -0.0025
REMARK 3 S TENSOR
REMARK 3 S11: -0.1412 S12: 0.0962 S13: -0.1123
REMARK 3 S21: -0.0651 S22: -0.1228 S23: 0.0960
REMARK 3 S31: 0.0842 S32: -0.0132 S33: -0.0003
REMARK 3 TLS GROUP : 31
REMARK 3 SELECTION: (CHAIN B AND RESID 422:433)
REMARK 3 ORIGIN FOR THE GROUP (A): -21.1263 -16.1066 -15.3811
REMARK 3 T TENSOR
REMARK 3 T11: 0.0668 T22: 0.0413
REMARK 3 T33: 0.1206 T12: 0.0245
REMARK 3 T13: 0.0521 T23: 0.0076
REMARK 3 L TENSOR
REMARK 3 L11: 0.1295 L22: 0.0782
REMARK 3 L33: 0.0045 L12: -0.0402
REMARK 3 L13: -0.0459 L23: -0.0010
REMARK 3 S TENSOR
REMARK 3 S11: -0.0863 S12: -0.3158 S13: 0.1872
REMARK 3 S21: 0.2472 S22: 0.1666 S23: -0.0227
REMARK 3 S31: -0.0418 S32: -0.2217 S33: 0.0385
REMARK 3 TLS GROUP : 32
REMARK 3 SELECTION: (CHAIN B AND RESID 434:437)
REMARK 3 ORIGIN FOR THE GROUP (A): -13.0836 -19.6452 -7.2445
REMARK 3 T TENSOR
REMARK 3 T11: 0.2397 T22: 0.1948
REMARK 3 T33: 0.1809 T12: 0.0210
REMARK 3 T13: -0.0213 T23: -0.0429
REMARK 3 L TENSOR
REMARK 3 L11: 0.0016 L22: 0.0086
REMARK 3 L33: -0.0003 L12: 0.0045
REMARK 3 L13: -0.0005 L23: 0.0040
REMARK 3 S TENSOR
REMARK 3 S11: -0.1027 S12: -0.0109 S13: -0.0387
REMARK 3 S21: 0.0886 S22: 0.0174 S23: 0.1278
REMARK 3 S31: 0.0217 S32: -0.0843 S33: 0.0000
REMARK 3 TLS GROUP : 33
REMARK 3 SELECTION: (CHAIN B AND RESID 438:459)
REMARK 3 ORIGIN FOR THE GROUP (A): -4.2388 -22.6543 -18.6561
REMARK 3 T TENSOR
REMARK 3 T11: 0.1030 T22: 0.0385
REMARK 3 T33: 0.0286 T12: -0.0559
REMARK 3 T13: -0.0305 T23: -0.0281
REMARK 3 L TENSOR
REMARK 3 L11: 0.0724 L22: 0.2311
REMARK 3 L33: 0.5179 L12: 0.0401
REMARK 3 L13: -0.0872 L23: 0.0167
REMARK 3 S TENSOR
REMARK 3 S11: 0.1212 S12: 0.1557 S13: 0.2429
REMARK 3 S21: 0.1954 S22: -0.2388 S23: -0.3868
REMARK 3 S31: 0.5681 S32: 0.0253 S33: -0.1304
REMARK 3 TLS GROUP : 34
REMARK 3 SELECTION: (CHAIN B AND RESID 460:465)
REMARK 3 ORIGIN FOR THE GROUP (A): -4.9131 -33.4781 -39.0260
REMARK 3 T TENSOR
REMARK 3 T11: 0.9399 T22: 0.8873
REMARK 3 T33: 0.9926 T12: 0.0361
REMARK 3 T13: -0.0897 T23: -0.3609
REMARK 3 L TENSOR
REMARK 3 L11: -0.0024 L22: 0.0027
REMARK 3 L33: 0.0044 L12: -0.0016
REMARK 3 L13: -0.0012 L23: 0.0061
REMARK 3 S TENSOR
REMARK 3 S11: 0.0389 S12: -0.0166 S13: -0.0129
REMARK 3 S21: -0.0855 S22: 0.0336 S23: 0.0937
REMARK 3 S31: 0.0105 S32: 0.0435 S33: 0.0002
REMARK 3 TLS GROUP : 35
REMARK 3 SELECTION: (CHAIN B AND RESID 466:471)
REMARK 3 ORIGIN FOR THE GROUP (A): 3.0759 -34.2441 -38.0685
REMARK 3 T TENSOR
REMARK 3 T11: 0.6512 T22: 0.3285
REMARK 3 T33: 0.4479 T12: 0.0909
REMARK 3 T13: -0.0292 T23: -0.0565
REMARK 3 L TENSOR
REMARK 3 L11: 0.0045 L22: 0.0031
REMARK 3 L33: 0.0025 L12: -0.0018
REMARK 3 L13: 0.0080 L23: -0.0010
REMARK 3 S TENSOR
REMARK 3 S11: -0.1271 S12: 0.0104 S13: 0.0352
REMARK 3 S21: 0.0519 S22: -0.1973 S23: 0.0148
REMARK 3 S31: -0.0641 S32: 0.0118 S33: -0.0000
REMARK 3 TLS GROUP : 36
REMARK 3 SELECTION: (CHAIN B AND RESID 472:478)
REMARK 3 ORIGIN FOR THE GROUP (A): 2.7469 -32.2839 -29.1674
REMARK 3 T TENSOR
REMARK 3 T11: 0.2075 T22: 0.1593
REMARK 3 T33: 0.3368 T12: 0.0171
REMARK 3 T13: 0.0506 T23: -0.0253
REMARK 3 L TENSOR
REMARK 3 L11: 0.0053 L22: 0.0080
REMARK 3 L33: -0.0108 L12: -0.0026
REMARK 3 L13: 0.0039 L23: 0.0031
REMARK 3 S TENSOR
REMARK 3 S11: 0.2998 S12: 0.0366 S13: -0.3034
REMARK 3 S21: 0.0309 S22: 0.0792 S23: 0.0527
REMARK 3 S31: 0.0956 S32: 0.3154 S33: 0.0000
REMARK 3 TLS GROUP : 37
REMARK 3 SELECTION: (CHAIN B AND RESID 479:513)
REMARK 3 ORIGIN FOR THE GROUP (A): -2.7753 -29.1543 -11.3020
REMARK 3 T TENSOR
REMARK 3 T11: 0.0669 T22: 0.1081
REMARK 3 T33: 0.0682 T12: 0.0306
REMARK 3 T13: -0.0183 T23: -0.0131
REMARK 3 L TENSOR
REMARK 3 L11: 0.1547 L22: 0.5852
REMARK 3 L33: 0.0752 L12: 0.0788
REMARK 3 L13: -0.0331 L23: -0.1595
REMARK 3 S TENSOR
REMARK 3 S11: 0.0472 S12: 0.0009 S13: 0.0245
REMARK 3 S21: 0.3255 S22: -0.0088 S23: 0.0036
REMARK 3 S31: -0.0870 S32: 0.0101 S33: 0.0136
REMARK 3 TLS GROUP : 38
REMARK 3 SELECTION: (CHAIN B AND RESID 514:521)
REMARK 3 ORIGIN FOR THE GROUP (A): -18.3182 -22.0513 -24.5190
REMARK 3 T TENSOR
REMARK 3 T11: 0.0996 T22: 0.0356
REMARK 3 T33: -0.0683 T12: -0.0275
REMARK 3 T13: 0.0593 T23: -0.1081
REMARK 3 L TENSOR
REMARK 3 L11: -0.0477 L22: 0.0259
REMARK 3 L33: 0.1165 L12: -0.0363
REMARK 3 L13: 0.0700 L23: 0.0202
REMARK 3 S TENSOR
REMARK 3 S11: -0.3109 S12: -0.0305 S13: 0.1271
REMARK 3 S21: -0.3015 S22: -0.2625 S23: -0.0268
REMARK 3 S31: -0.0511 S32: -0.1436 S33: -0.0274
REMARK 3 TLS GROUP : 39
REMARK 3 SELECTION: (CHAIN B AND RESID 522:533)
REMARK 3 ORIGIN FOR THE GROUP (A): -22.3479 -13.8906 -34.1559
REMARK 3 T TENSOR
REMARK 3 T11: 0.4153 T22: 0.1367
REMARK 3 T33: 0.4291 T12: 0.0186
REMARK 3 T13: -0.0983 T23: 0.0870
REMARK 3 L TENSOR
REMARK 3 L11: 0.0068 L22: -0.0049
REMARK 3 L33: -0.0007 L12: -0.0067
REMARK 3 L13: 0.0151 L23: -0.0029
REMARK 3 S TENSOR
REMARK 3 S11: 0.0784 S12: 0.0614 S13: 0.1687
REMARK 3 S21: -0.2022 S22: -0.1070 S23: 0.0582
REMARK 3 S31: -0.0846 S32: -0.2565 S33: -0.0000
REMARK 3 TLS GROUP : 40
REMARK 3 SELECTION: (CHAIN B AND RESID 534:546)
REMARK 3 ORIGIN FOR THE GROUP (A): -4.9894 -13.7068 -39.5926
REMARK 3 T TENSOR
REMARK 3 T11: 0.3200 T22: 0.2327
REMARK 3 T33: 0.0902 T12: 0.0228
REMARK 3 T13: -0.0175 T23: 0.0254
REMARK 3 L TENSOR
REMARK 3 L11: 0.0073 L22: 0.0055
REMARK 3 L33: 0.0119 L12: -0.0105
REMARK 3 L13: 0.0044 L23: -0.0339
REMARK 3 S TENSOR
REMARK 3 S11: 0.0875 S12: 0.3344 S13: 0.0863
REMARK 3 S21: -0.0976 S22: -0.0161 S23: 0.1783
REMARK 3 S31: -0.0689 S32: -0.0757 S33: 0.0001
REMARK 3 TLS GROUP : 41
REMARK 3 SELECTION: (CHAIN C AND RESID 305:320)
REMARK 3 ORIGIN FOR THE GROUP (A): -15.9137 4.5365 -83.5861
REMARK 3 T TENSOR
REMARK 3 T11: 0.1933 T22: -0.0985
REMARK 3 T33: -1.2180 T12: 0.0768
REMARK 3 T13: -0.3412 T23: 0.5106
REMARK 3 L TENSOR
REMARK 3 L11: -0.0028 L22: 0.1314
REMARK 3 L33: -0.0058 L12: 0.0732
REMARK 3 L13: -0.0162 L23: -0.0899
REMARK 3 S TENSOR
REMARK 3 S11: -0.3029 S12: 0.0068 S13: -0.0028
REMARK 3 S21: -0.2186 S22: 0.0438 S23: -0.0797
REMARK 3 S31: -0.0832 S32: 0.0269 S33: -0.0707
REMARK 3 TLS GROUP : 42
REMARK 3 SELECTION: (CHAIN C AND RESID 321:329)
REMARK 3 ORIGIN FOR THE GROUP (A): -25.0697 9.1367 -65.3369
REMARK 3 T TENSOR
REMARK 3 T11: 0.1461 T22: 0.1541
REMARK 3 T33: 0.3009 T12: 0.0382
REMARK 3 T13: -0.0050 T23: 0.0270
REMARK 3 L TENSOR
REMARK 3 L11: 0.0165 L22: 0.0258
REMARK 3 L33: 0.0234 L12: -0.0047
REMARK 3 L13: -0.0169 L23: 0.0205
REMARK 3 S TENSOR
REMARK 3 S11: -0.0107 S12: 0.0946 S13: 0.1887
REMARK 3 S21: -0.2486 S22: -0.0589 S23: 0.2505
REMARK 3 S31: -0.2402 S32: -0.0162 S33: 0.0004
REMARK 3 TLS GROUP : 43
REMARK 3 SELECTION: (CHAIN C AND RESID 330:348)
REMARK 3 ORIGIN FOR THE GROUP (A): -31.9564 0.9055 -52.5015
REMARK 3 T TENSOR
REMARK 3 T11: 0.3305 T22: 0.4106
REMARK 3 T33: 0.5788 T12: 0.0008
REMARK 3 T13: 0.1074 T23: 0.0355
REMARK 3 L TENSOR
REMARK 3 L11: -0.0040 L22: -0.0050
REMARK 3 L33: 0.0200 L12: -0.0015
REMARK 3 L13: 0.0032 L23: -0.0015
REMARK 3 S TENSOR
REMARK 3 S11: 0.1013 S12: -0.0387 S13: 0.0524
REMARK 3 S21: 0.1294 S22: -0.0400 S23: 0.0872
REMARK 3 S31: -0.1373 S32: -0.1538 S33: 0.0000
REMARK 3 TLS GROUP : 44
REMARK 3 SELECTION: (CHAIN C AND RESID 349:363)
REMARK 3 ORIGIN FOR THE GROUP (A): -29.8682 2.5496 -68.9680
REMARK 3 T TENSOR
REMARK 3 T11: 0.1666 T22: 0.1440
REMARK 3 T33: 0.0546 T12: 0.0317
REMARK 3 T13: -0.0191 T23: -0.0086
REMARK 3 L TENSOR
REMARK 3 L11: 0.0527 L22: -0.0026
REMARK 3 L33: 0.0053 L12: 0.0682
REMARK 3 L13: 0.0315 L23: 0.0129
REMARK 3 S TENSOR
REMARK 3 S11: 0.0415 S12: -0.0419 S13: 0.0109
REMARK 3 S21: -0.1032 S22: -0.1742 S23: 0.4804
REMARK 3 S31: -0.1834 S32: 0.0571 S33: -0.0055
REMARK 3 TLS GROUP : 45
REMARK 3 SELECTION: (CHAIN C AND RESID 364:396)
REMARK 3 ORIGIN FOR THE GROUP (A): -24.5034 -4.4139 -70.9573
REMARK 3 T TENSOR
REMARK 3 T11: -0.0024 T22: 0.0661
REMARK 3 T33: 0.0299 T12: -0.0097
REMARK 3 T13: -0.0737 T23: -0.0032
REMARK 3 L TENSOR
REMARK 3 L11: 0.2330 L22: 0.0774
REMARK 3 L33: 0.0605 L12: -0.1300
REMARK 3 L13: -0.0535 L23: -0.1106
REMARK 3 S TENSOR
REMARK 3 S11: -0.0571 S12: 0.0135 S13: -0.0938
REMARK 3 S21: 0.1588 S22: 0.0339 S23: 0.3934
REMARK 3 S31: 0.1400 S32: -0.0028 S33: -0.2463
REMARK 3 TLS GROUP : 46
REMARK 3 SELECTION: (CHAIN C AND RESID 397:402)
REMARK 3 ORIGIN FOR THE GROUP (A): -13.7939 5.1856 -52.7665
REMARK 3 T TENSOR
REMARK 3 T11: 0.2386 T22: 0.3383
REMARK 3 T33: 0.2172 T12: -0.0062
REMARK 3 T13: -0.0997 T23: 0.0020
REMARK 3 L TENSOR
REMARK 3 L11: 0.0103 L22: 0.0020
REMARK 3 L33: -0.0052 L12: 0.0138
REMARK 3 L13: -0.0027 L23: -0.0019
REMARK 3 S TENSOR
REMARK 3 S11: -0.0565 S12: 0.0274 S13: 0.1276
REMARK 3 S21: 0.1864 S22: -0.0420 S23: -0.0313
REMARK 3 S31: -0.0812 S32: 0.0747 S33: -0.0000
REMARK 3 TLS GROUP : 47
REMARK 3 SELECTION: (CHAIN C AND RESID 403:411)
REMARK 3 ORIGIN FOR THE GROUP (A): -22.0728 5.8087 -51.8620
REMARK 3 T TENSOR
REMARK 3 T11: 0.1544 T22: 0.2030
REMARK 3 T33: 0.1325 T12: 0.1366
REMARK 3 T13: 0.0264 T23: -0.0397
REMARK 3 L TENSOR
REMARK 3 L11: 0.0000 L22: 0.0811
REMARK 3 L33: 0.0600 L12: -0.1185
REMARK 3 L13: 0.0236 L23: -0.0551
REMARK 3 S TENSOR
REMARK 3 S11: 0.0628 S12: -0.2516 S13: 0.1488
REMARK 3 S21: 0.2388 S22: 0.1329 S23: -0.0827
REMARK 3 S31: -0.0011 S32: -0.1628 S33: 0.0282
REMARK 3 TLS GROUP : 48
REMARK 3 SELECTION: (CHAIN C AND RESID 412:420)
REMARK 3 ORIGIN FOR THE GROUP (A): -19.8459 -3.4615 -44.2773
REMARK 3 T TENSOR
REMARK 3 T11: 0.7742 T22: 0.9237
REMARK 3 T33: 0.4050 T12: 0.2776
REMARK 3 T13: 0.0923 T23: 0.0846
REMARK 3 L TENSOR
REMARK 3 L11: -0.0078 L22: 0.0163
REMARK 3 L33: -0.0003 L12: 0.0027
REMARK 3 L13: -0.0043 L23: 0.0020
REMARK 3 S TENSOR
REMARK 3 S11: 0.1017 S12: -0.0364 S13: -0.0429
REMARK 3 S21: 0.0604 S22: 0.1810 S23: 0.0440
REMARK 3 S31: 0.0821 S32: -0.1466 S33: 0.0000
REMARK 3 TLS GROUP : 49
REMARK 3 SELECTION: (CHAIN C AND RESID 421:425)
REMARK 3 ORIGIN FOR THE GROUP (A): -19.7834 -8.0661 -50.2039
REMARK 3 T TENSOR
REMARK 3 T11: 0.4070 T22: 0.2414
REMARK 3 T33: 0.0955 T12: 0.0346
REMARK 3 T13: -0.0429 T23: 0.0184
REMARK 3 L TENSOR
REMARK 3 L11: 0.0294 L22: -0.0050
REMARK 3 L33: 0.0027 L12: 0.0008
REMARK 3 L13: -0.0084 L23: 0.0120
REMARK 3 S TENSOR
REMARK 3 S11: -0.1488 S12: -0.2458 S13: -0.1135
REMARK 3 S21: -0.0865 S22: -0.2002 S23: -0.0338
REMARK 3 S31: 0.0415 S32: 0.0482 S33: 0.0001
REMARK 3 TLS GROUP : 50
REMARK 3 SELECTION: (CHAIN C AND RESID 426:435)
REMARK 3 ORIGIN FOR THE GROUP (A): -11.4885 -3.7998 -56.8616
REMARK 3 T TENSOR
REMARK 3 T11: 0.1201 T22: 0.1265
REMARK 3 T33: 0.0975 T12: 0.0111
REMARK 3 T13: -0.0499 T23: 0.0409
REMARK 3 L TENSOR
REMARK 3 L11: -0.0441 L22: -0.0408
REMARK 3 L33: 0.0095 L12: -0.0220
REMARK 3 L13: 0.0721 L23: 0.0399
REMARK 3 S TENSOR
REMARK 3 S11: 0.1372 S12: -0.1827 S13: -0.1848
REMARK 3 S21: -0.2014 S22: -0.2083 S23: -0.0591
REMARK 3 S31: 0.0251 S32: 0.1657 S33: 0.0229
REMARK 3 TLS GROUP : 51
REMARK 3 SELECTION: (CHAIN C AND RESID 436:458)
REMARK 3 ORIGIN FOR THE GROUP (A): -13.4710 -1.3512 -69.8595
REMARK 3 T TENSOR
REMARK 3 T11: 0.0663 T22: -0.0519
REMARK 3 T33: -0.3717 T12: -0.0644
REMARK 3 T13: -0.1728 T23: -0.2441
REMARK 3 L TENSOR
REMARK 3 L11: 0.1776 L22: 0.2068
REMARK 3 L33: 0.2758 L12: 0.0493
REMARK 3 L13: -0.0000 L23: -0.1303
REMARK 3 S TENSOR
REMARK 3 S11: 0.0235 S12: 0.1372 S13: 0.3437
REMARK 3 S21: -0.1418 S22: -0.2861 S23: -0.3966
REMARK 3 S31: -0.1404 S32: 0.1607 S33: -0.2175
REMARK 3 TLS GROUP : 52
REMARK 3 SELECTION: (CHAIN C AND RESID 459:464)
REMARK 3 ORIGIN FOR THE GROUP (A): -25.3638 -18.7405 -79.6182
REMARK 3 T TENSOR
REMARK 3 T11: 0.6887 T22: 0.5253
REMARK 3 T33: 0.7949 T12: 0.0353
REMARK 3 T13: -0.1015 T23: -0.1573
REMARK 3 L TENSOR
REMARK 3 L11: 0.0068 L22: 0.0132
REMARK 3 L33: 0.0033 L12: 0.0009
REMARK 3 L13: 0.0055 L23: -0.0001
REMARK 3 S TENSOR
REMARK 3 S11: -0.1133 S12: 0.1049 S13: 0.0065
REMARK 3 S21: -0.0253 S22: 0.0234 S23: -0.0418
REMARK 3 S31: 0.1561 S32: -0.0406 S33: -0.0000
REMARK 3 TLS GROUP : 53
REMARK 3 SELECTION: (CHAIN C AND RESID 465:470)
REMARK 3 ORIGIN FOR THE GROUP (A): -27.0629 -16.2806 -88.6554
REMARK 3 T TENSOR
REMARK 3 T11: 0.3923 T22: 0.2253
REMARK 3 T33: 0.1710 T12: -0.0822
REMARK 3 T13: 0.0553 T23: 0.0151
REMARK 3 L TENSOR
REMARK 3 L11: 0.0104 L22: 0.0038
REMARK 3 L33: 0.0048 L12: 0.0008
REMARK 3 L13: 0.0004 L23: 0.0020
REMARK 3 S TENSOR
REMARK 3 S11: -0.1861 S12: -0.1345 S13: 0.0030
REMARK 3 S21: -0.0807 S22: 0.1351 S23: 0.1246
REMARK 3 S31: 0.0009 S32: 0.1079 S33: 0.0000
REMARK 3 TLS GROUP : 54
REMARK 3 SELECTION: (CHAIN C AND RESID 471:475)
REMARK 3 ORIGIN FOR THE GROUP (A): -22.0656 -11.5255 -84.9295
REMARK 3 T TENSOR
REMARK 3 T11: 0.3617 T22: 0.2194
REMARK 3 T33: 0.0982 T12: 0.0705
REMARK 3 T13: -0.0749 T23: -0.0838
REMARK 3 L TENSOR
REMARK 3 L11: -0.0042 L22: -0.0024
REMARK 3 L33: -0.0053 L12: 0.0017
REMARK 3 L13: 0.0096 L23: -0.0043
REMARK 3 S TENSOR
REMARK 3 S11: -0.0395 S12: 0.0152 S13: -0.0085
REMARK 3 S21: -0.0987 S22: -0.2308 S23: 0.1107
REMARK 3 S31: 0.0423 S32: 0.0935 S33: -0.0001
REMARK 3 TLS GROUP : 55
REMARK 3 SELECTION: (CHAIN C AND RESID 476:513)
REMARK 3 ORIGIN FOR THE GROUP (A): -6.1700 -3.6552 -75.6184
REMARK 3 T TENSOR
REMARK 3 T11: -0.0710 T22: 0.0747
REMARK 3 T33: 0.1205 T12: -0.0597
REMARK 3 T13: 0.0339 T23: 0.0108
REMARK 3 L TENSOR
REMARK 3 L11: 0.2359 L22: 0.6755
REMARK 3 L33: 0.2631 L12: -0.3626
REMARK 3 L13: 0.2897 L23: 0.1746
REMARK 3 S TENSOR
REMARK 3 S11: -0.1041 S12: 0.0723 S13: 0.0422
REMARK 3 S21: 0.0343 S22: 0.0617 S23: -0.2993
REMARK 3 S31: -0.4079 S32: -0.0255 S33: -0.0397
REMARK 3 TLS GROUP : 56
REMARK 3 SELECTION: (CHAIN C AND RESID 514:519)
REMARK 3 ORIGIN FOR THE GROUP (A): -18.9990 -12.0281 -61.9960
REMARK 3 T TENSOR
REMARK 3 T11: 0.0635 T22: 0.1247
REMARK 3 T33: 0.0569 T12: -0.0022
REMARK 3 T13: -0.0138 T23: -0.0139
REMARK 3 L TENSOR
REMARK 3 L11: -0.0562 L22: 0.0129
REMARK 3 L33: -0.0252 L12: 0.0228
REMARK 3 L13: 0.0190 L23: 0.0315
REMARK 3 S TENSOR
REMARK 3 S11: 0.0111 S12: -0.2333 S13: 0.0241
REMARK 3 S21: 0.2196 S22: 0.2657 S23: 0.1435
REMARK 3 S31: 0.0870 S32: -0.2947 S33: 0.0378
REMARK 3 TLS GROUP : 57
REMARK 3 SELECTION: (CHAIN C AND RESID 520:527)
REMARK 3 ORIGIN FOR THE GROUP (A): -27.5976 -14.3351 -55.8782
REMARK 3 T TENSOR
REMARK 3 T11: 0.2114 T22: 0.3335
REMARK 3 T33: 0.2354 T12: 0.0259
REMARK 3 T13: 0.1051 T23: 0.0363
REMARK 3 L TENSOR
REMARK 3 L11: 0.0075 L22: 0.0042
REMARK 3 L33: -0.0034 L12: -0.0038
REMARK 3 L13: -0.0133 L23: -0.0124
REMARK 3 S TENSOR
REMARK 3 S11: 0.0382 S12: -0.0479 S13: -0.2415
REMARK 3 S21: -0.0030 S22: -0.1442 S23: -0.0287
REMARK 3 S31: -0.0689 S32: -0.2618 S33: -0.0000
REMARK 3 TLS GROUP : 58
REMARK 3 SELECTION: (CHAIN C AND RESID 528:533)
REMARK 3 ORIGIN FOR THE GROUP (A): -35.0467 -11.4791 -55.1545
REMARK 3 T TENSOR
REMARK 3 T11: 0.4773 T22: 1.1291
REMARK 3 T33: 0.5056 T12: 0.2527
REMARK 3 T13: 0.0204 T23: 0.1618
REMARK 3 L TENSOR
REMARK 3 L11: -0.0003 L22: -0.0082
REMARK 3 L33: -0.0001 L12: -0.0031
REMARK 3 L13: 0.0021 L23: -0.0032
REMARK 3 S TENSOR
REMARK 3 S11: 0.0626 S12: -0.0251 S13: -0.0799
REMARK 3 S21: -0.0136 S22: 0.0924 S23: 0.0800
REMARK 3 S31: -0.0294 S32: 0.0788 S33: 0.0001
REMARK 3 TLS GROUP : 59
REMARK 3 SELECTION: (CHAIN C AND RESID 534:540)
REMARK 3 ORIGIN FOR THE GROUP (A): -36.6058 -9.0446 -69.5101
REMARK 3 T TENSOR
REMARK 3 T11: 0.3444 T22: 0.3015
REMARK 3 T33: 0.3584 T12: -0.0949
REMARK 3 T13: -0.0078 T23: 0.0623
REMARK 3 L TENSOR
REMARK 3 L11: -0.0059 L22: 0.0017
REMARK 3 L33: -0.0008 L12: -0.0077
REMARK 3 L13: 0.0002 L23: 0.0066
REMARK 3 S TENSOR
REMARK 3 S11: -0.2471 S12: -0.1779 S13: -0.1109
REMARK 3 S21: 0.1641 S22: -0.1547 S23: 0.1657
REMARK 3 S31: 0.1547 S32: -0.0243 S33: -0.0003
REMARK 3 TLS GROUP : 60
REMARK 3 SELECTION: (CHAIN C AND RESID 541:546)
REMARK 3 ORIGIN FOR THE GROUP (A): -38.3323 -2.8712 -75.2724
REMARK 3 T TENSOR
REMARK 3 T11: 0.3305 T22: 0.4028
REMARK 3 T33: 0.5406 T12: 0.1616
REMARK 3 T13: -0.1461 T23: -0.0860
REMARK 3 L TENSOR
REMARK 3 L11: -0.0028 L22: 0.0011
REMARK 3 L33: -0.0010 L12: -0.0066
REMARK 3 L13: 0.0019 L23: 0.0036
REMARK 3 S TENSOR
REMARK 3 S11: -0.0298 S12: -0.1621 S13: -0.0897
REMARK 3 S21: -0.0921 S22: 0.0188 S23: 0.1106
REMARK 3 S31: 0.0399 S32: -0.1846 S33: 0.0000
REMARK 3 TLS GROUP : 61
REMARK 3 SELECTION: (CHAIN D AND RESID 305:320)
REMARK 3 ORIGIN FOR THE GROUP (A): -15.8302 -46.9271 -5.4394
REMARK 3 T TENSOR
REMARK 3 T11: 0.1563 T22: 0.0542
REMARK 3 T33: 0.0466 T12: -0.0123
REMARK 3 T13: 0.0412 T23: 0.0235
REMARK 3 L TENSOR
REMARK 3 L11: -0.0204 L22: 0.0811
REMARK 3 L33: 0.0088 L12: -0.0161
REMARK 3 L13: 0.0013 L23: -0.0322
REMARK 3 S TENSOR
REMARK 3 S11: 0.1703 S12: 0.1069 S13: 0.0126
REMARK 3 S21: 0.1721 S22: -0.1091 S23: 0.2064
REMARK 3 S31: -0.0313 S32: -0.0600 S33: -0.0283
REMARK 3 TLS GROUP : 62
REMARK 3 SELECTION: (CHAIN D AND RESID 321:329)
REMARK 3 ORIGIN FOR THE GROUP (A): -25.0173 -51.5255 -23.6817
REMARK 3 T TENSOR
REMARK 3 T11: 0.1257 T22: 0.1534
REMARK 3 T33: 0.3038 T12: -0.0960
REMARK 3 T13: 0.0085 T23: 0.0308
REMARK 3 L TENSOR
REMARK 3 L11: 0.0229 L22: -0.0186
REMARK 3 L33: 0.0070 L12: 0.0476
REMARK 3 L13: -0.0099 L23: 0.0104
REMARK 3 S TENSOR
REMARK 3 S11: 0.1710 S12: 0.0881 S13: -0.2341
REMARK 3 S21: 0.2645 S22: -0.0850 S23: 0.4051
REMARK 3 S31: 0.1259 S32: 0.0435 S33: 0.0005
REMARK 3 TLS GROUP : 63
REMARK 3 SELECTION: (CHAIN D AND RESID 330:348)
REMARK 3 ORIGIN FOR THE GROUP (A): -31.8594 -43.2700 -36.5290
REMARK 3 T TENSOR
REMARK 3 T11: 0.4563 T22: 0.5318
REMARK 3 T33: 0.3273 T12: 0.0590
REMARK 3 T13: -0.1648 T23: 0.0228
REMARK 3 L TENSOR
REMARK 3 L11: -0.0045 L22: 0.0037
REMARK 3 L33: 0.0022 L12: -0.0054
REMARK 3 L13: 0.0062 L23: -0.0015
REMARK 3 S TENSOR
REMARK 3 S11: 0.0979 S12: 0.0197 S13: -0.0215
REMARK 3 S21: 0.0187 S22: 0.0255 S23: 0.0615
REMARK 3 S31: 0.0495 S32: -0.0250 S33: 0.0000
REMARK 3 TLS GROUP : 64
REMARK 3 SELECTION: (CHAIN D AND RESID 349:363)
REMARK 3 ORIGIN FOR THE GROUP (A): -29.7878 -44.8612 -20.1449
REMARK 3 T TENSOR
REMARK 3 T11: 0.0891 T22: 0.1427
REMARK 3 T33: -0.0922 T12: -0.0109
REMARK 3 T13: 0.1135 T23: 0.0031
REMARK 3 L TENSOR
REMARK 3 L11: 0.0240 L22: 0.1002
REMARK 3 L33: 0.1476 L12: -0.0008
REMARK 3 L13: -0.0249 L23: 0.0463
REMARK 3 S TENSOR
REMARK 3 S11: -0.3152 S12: -0.0187 S13: 0.0522
REMARK 3 S21: 0.1448 S22: -0.3929 S23: 0.6335
REMARK 3 S31: 0.2457 S32: -0.0841 S33: -0.0985
REMARK 3 TLS GROUP : 65
REMARK 3 SELECTION: (CHAIN D AND RESID 364:378)
REMARK 3 ORIGIN FOR THE GROUP (A): -28.3188 -35.5448 -8.9131
REMARK 3 T TENSOR
REMARK 3 T11: 0.0767 T22: 0.1863
REMARK 3 T33: 0.1304 T12: 0.0122
REMARK 3 T13: 0.0720 T23: -0.0328
REMARK 3 L TENSOR
REMARK 3 L11: 0.0302 L22: 0.0111
REMARK 3 L33: 0.0230 L12: 0.0304
REMARK 3 L13: -0.0177 L23: 0.0136
REMARK 3 S TENSOR
REMARK 3 S11: -0.0478 S12: -0.0350 S13: 0.4686
REMARK 3 S21: -0.1989 S22: -0.1176 S23: 0.2709
REMARK 3 S31: -0.2065 S32: 0.1189 S33: -0.0002
REMARK 3 TLS GROUP : 66
REMARK 3 SELECTION: (CHAIN D AND RESID 379:396)
REMARK 3 ORIGIN FOR THE GROUP (A): -21.3061 -39.7990 -25.1676
REMARK 3 T TENSOR
REMARK 3 T11: -1.7593 T22: 0.0483
REMARK 3 T33: -0.2422 T12: -0.2951
REMARK 3 T13: 0.7750 T23: 0.1065
REMARK 3 L TENSOR
REMARK 3 L11: 0.0864 L22: 0.1810
REMARK 3 L33: 0.0527 L12: 0.0483
REMARK 3 L13: -0.0637 L23: 0.0005
REMARK 3 S TENSOR
REMARK 3 S11: -0.4368 S12: 0.0523 S13: 0.3643
REMARK 3 S21: -0.2216 S22: 0.1151 S23: 0.2394
REMARK 3 S31: -0.3886 S32: -0.3412 S33: -0.0381
REMARK 3 TLS GROUP : 67
REMARK 3 SELECTION: (CHAIN D AND RESID 397:402)
REMARK 3 ORIGIN FOR THE GROUP (A): -13.7231 -47.6680 -36.2634
REMARK 3 T TENSOR
REMARK 3 T11: 0.2528 T22: 0.3896
REMARK 3 T33: 0.0960 T12: -0.0898
REMARK 3 T13: 0.0750 T23: -0.0744
REMARK 3 L TENSOR
REMARK 3 L11: 0.0106 L22: -0.0063
REMARK 3 L33: 0.0021 L12: -0.0096
REMARK 3 L13: -0.0024 L23: 0.0102
REMARK 3 S TENSOR
REMARK 3 S11: 0.0143 S12: 0.0176 S13: -0.0348
REMARK 3 S21: -0.1060 S22: 0.0913 S23: 0.0365
REMARK 3 S31: -0.0750 S32: 0.0900 S33: -0.0002
REMARK 3 TLS GROUP : 68
REMARK 3 SELECTION: (CHAIN D AND RESID 403:411)
REMARK 3 ORIGIN FOR THE GROUP (A): -22.0071 -48.2400 -37.1611
REMARK 3 T TENSOR
REMARK 3 T11: 0.2784 T22: 0.1543
REMARK 3 T33: 0.1476 T12: -0.0855
REMARK 3 T13: -0.0118 T23: -0.0684
REMARK 3 L TENSOR
REMARK 3 L11: 0.0159 L22: -0.0145
REMARK 3 L33: 0.0641 L12: 0.1389
REMARK 3 L13: -0.0494 L23: -0.0045
REMARK 3 S TENSOR
REMARK 3 S11: 0.1016 S12: 0.2412 S13: -0.3809
REMARK 3 S21: -0.3422 S22: 0.2462 S23: -0.0208
REMARK 3 S31: -0.2070 S32: -0.1825 S33: 0.0166
REMARK 3 TLS GROUP : 69
REMARK 3 SELECTION: (CHAIN D AND RESID 412:420)
REMARK 3 ORIGIN FOR THE GROUP (A): -19.7181 -39.0019 -44.7715
REMARK 3 T TENSOR
REMARK 3 T11: 0.7862 T22: 1.1586
REMARK 3 T33: 0.5390 T12: -0.2650
REMARK 3 T13: -0.0835 T23: 0.0589
REMARK 3 L TENSOR
REMARK 3 L11: -0.0023 L22: 0.0023
REMARK 3 L33: 0.0091 L12: -0.0024
REMARK 3 L13: 0.0037 L23: -0.0007
REMARK 3 S TENSOR
REMARK 3 S11: -0.0443 S12: 0.0365 S13: 0.0426
REMARK 3 S21: -0.0795 S22: 0.0456 S23: 0.0403
REMARK 3 S31: -0.1376 S32: -0.1841 S33: 0.0000
REMARK 3 TLS GROUP : 70
REMARK 3 SELECTION: (CHAIN D AND RESID 421:425)
REMARK 3 ORIGIN FOR THE GROUP (A): -19.6672 -34.3920 -38.8621
REMARK 3 T TENSOR
REMARK 3 T11: 0.3852 T22: 0.1765
REMARK 3 T33: 0.2394 T12: -0.0801
REMARK 3 T13: 0.1127 T23: -0.0169
REMARK 3 L TENSOR
REMARK 3 L11: -0.0113 L22: 0.0077
REMARK 3 L33: 0.0084 L12: 0.0111
REMARK 3 L13: -0.0022 L23: 0.0135
REMARK 3 S TENSOR
REMARK 3 S11: 0.0146 S12: 0.0633 S13: 0.0590
REMARK 3 S21: 0.0589 S22: -0.1215 S23: -0.0841
REMARK 3 S31: 0.1789 S32: 0.0265 S33: -0.0002
REMARK 3 TLS GROUP : 71
REMARK 3 SELECTION: (CHAIN D AND RESID 426:436)
REMARK 3 ORIGIN FOR THE GROUP (A): -10.8166 -39.5207 -32.1237
REMARK 3 T TENSOR
REMARK 3 T11: -0.0513 T22: 0.0687
REMARK 3 T33: -1.2936 T12: -0.0332
REMARK 3 T13: 0.4866 T23: 0.0210
REMARK 3 L TENSOR
REMARK 3 L11: -0.0145 L22: -0.0313
REMARK 3 L33: -0.0770 L12: -0.0357
REMARK 3 L13: -0.1645 L23: 0.1141
REMARK 3 S TENSOR
REMARK 3 S11: 0.0146 S12: 0.3816 S13: -0.0253
REMARK 3 S21: 0.0047 S22: -0.0441 S23: -0.0787
REMARK 3 S31: 0.1537 S32: 0.1396 S33: 0.0064
REMARK 3 TLS GROUP : 72
REMARK 3 SELECTION: (CHAIN D AND RESID 437:458)
REMARK 3 ORIGIN FOR THE GROUP (A): -13.7676 -40.8022 -18.3819
REMARK 3 T TENSOR
REMARK 3 T11: 0.0837 T22: -0.0233
REMARK 3 T33: 0.0165 T12: 0.0018
REMARK 3 T13: 0.0398 T23: 0.0296
REMARK 3 L TENSOR
REMARK 3 L11: 0.1137 L22: 0.3838
REMARK 3 L33: 0.2832 L12: 0.0427
REMARK 3 L13: -0.0236 L23: -0.2751
REMARK 3 S TENSOR
REMARK 3 S11: 0.0291 S12: -0.2584 S13: 0.1306
REMARK 3 S21: -0.0353 S22: -0.0299 S23: -0.3782
REMARK 3 S31: 0.0298 S32: -0.0022 S33: -0.0357
REMARK 3 TLS GROUP : 73
REMARK 3 SELECTION: (CHAIN D AND RESID 459:469)
REMARK 3 ORIGIN FOR THE GROUP (A): -24.3663 -25.4675 -8.0510
REMARK 3 T TENSOR
REMARK 3 T11: 0.8702 T22: 0.8837
REMARK 3 T33: 1.1620 T12: -0.1647
REMARK 3 T13: 0.1567 T23: 0.4444
REMARK 3 L TENSOR
REMARK 3 L11: 0.0028 L22: 0.0039
REMARK 3 L33: -0.0008 L12: 0.0002
REMARK 3 L13: 0.0058 L23: 0.0033
REMARK 3 S TENSOR
REMARK 3 S11: 0.0189 S12: -0.1498 S13: -0.1172
REMARK 3 S21: 0.0131 S22: 0.2300 S23: -0.0439
REMARK 3 S31: -0.0201 S32: -0.0059 S33: 0.0000
REMARK 3 TLS GROUP : 74
REMARK 3 SELECTION: (CHAIN D AND RESID 470:476)
REMARK 3 ORIGIN FOR THE GROUP (A): -21.3797 -30.9126 -3.5126
REMARK 3 T TENSOR
REMARK 3 T11: 0.3657 T22: 0.1150
REMARK 3 T33: 0.3951 T12: -0.0668
REMARK 3 T13: 0.1354 T23: -0.0090
REMARK 3 L TENSOR
REMARK 3 L11: 0.0008 L22: 0.0072
REMARK 3 L33: 0.0151 L12: -0.0043
REMARK 3 L13: 0.0065 L23: -0.0065
REMARK 3 S TENSOR
REMARK 3 S11: -0.0219 S12: 0.0607 S13: 0.0409
REMARK 3 S21: 0.0060 S22: 0.0580 S23: 0.0966
REMARK 3 S31: 0.1189 S32: 0.2203 S33: 0.0000
REMARK 3 TLS GROUP : 75
REMARK 3 SELECTION: (CHAIN D AND RESID 477:513)
REMARK 3 ORIGIN FOR THE GROUP (A): -5.3789 -39.2096 -14.0214
REMARK 3 T TENSOR
REMARK 3 T11: 0.0910 T22: 0.1363
REMARK 3 T33: 0.0913 T12: 0.0251
REMARK 3 T13: -0.0181 T23: 0.0062
REMARK 3 L TENSOR
REMARK 3 L11: 0.1255 L22: 0.1516
REMARK 3 L33: 0.0102 L12: 0.0668
REMARK 3 L13: 0.1072 L23: -0.0220
REMARK 3 S TENSOR
REMARK 3 S11: 0.0687 S12: -0.0087 S13: -0.1448
REMARK 3 S21: 0.0529 S22: 0.0038 S23: -0.0873
REMARK 3 S31: -0.0866 S32: 0.0520 S33: 0.0281
REMARK 3 TLS GROUP : 76
REMARK 3 SELECTION: (CHAIN D AND RESID 514:519)
REMARK 3 ORIGIN FOR THE GROUP (A): -18.8142 -30.3889 -27.0739
REMARK 3 T TENSOR
REMARK 3 T11: -1.2067 T22: -1.1305
REMARK 3 T33: -0.7111 T12: -1.2462
REMARK 3 T13: -0.1129 T23: -0.4046
REMARK 3 L TENSOR
REMARK 3 L11: -0.0332 L22: -0.0371
REMARK 3 L33: 0.0222 L12: 0.0149
REMARK 3 L13: 0.0130 L23: 0.0086
REMARK 3 S TENSOR
REMARK 3 S11: 0.0769 S12: 0.0688 S13: 0.0418
REMARK 3 S21: -0.1630 S22: 0.0989 S23: 0.2221
REMARK 3 S31: 0.0233 S32: -0.1292 S33: 0.0623
REMARK 3 TLS GROUP : 77
REMARK 3 SELECTION: (CHAIN D AND RESID 520:525)
REMARK 3 ORIGIN FOR THE GROUP (A): -26.0171 -28.7470 -33.0170
REMARK 3 T TENSOR
REMARK 3 T11: 0.2042 T22: 0.1873
REMARK 3 T33: 0.4807 T12: -0.0459
REMARK 3 T13: -0.1451 T23: 0.0399
REMARK 3 L TENSOR
REMARK 3 L11: 0.0004 L22: 0.0071
REMARK 3 L33: 0.0056 L12: -0.0061
REMARK 3 L13: 0.0042 L23: -0.0055
REMARK 3 S TENSOR
REMARK 3 S11: 0.0088 S12: 0.1189 S13: 0.1946
REMARK 3 S21: -0.0104 S22: -0.1313 S23: -0.0501
REMARK 3 S31: -0.0857 S32: -0.0819 S33: 0.0003
REMARK 3 TLS GROUP : 78
REMARK 3 SELECTION: (CHAIN D AND RESID 526:533)
REMARK 3 ORIGIN FOR THE GROUP (A): -34.1725 -29.4118 -34.0983
REMARK 3 T TENSOR
REMARK 3 T11: 0.3048 T22: 1.0158
REMARK 3 T33: 0.6518 T12: -0.2231
REMARK 3 T13: -0.1325 T23: -0.1131
REMARK 3 L TENSOR
REMARK 3 L11: 0.0067 L22: -0.0069
REMARK 3 L33: 0.0035 L12: 0.0007
REMARK 3 L13: 0.0085 L23: 0.0079
REMARK 3 S TENSOR
REMARK 3 S11: 0.0969 S12: -0.0724 S13: -0.0698
REMARK 3 S21: -0.0049 S22: -0.0304 S23: 0.1119
REMARK 3 S31: 0.1763 S32: 0.0479 S33: 0.0000
REMARK 3 TLS GROUP : 79
REMARK 3 SELECTION: (CHAIN D AND RESID 534:541)
REMARK 3 ORIGIN FOR THE GROUP (A): -36.6460 -33.5103 -18.7572
REMARK 3 T TENSOR
REMARK 3 T11: 0.1637 T22: 0.2666
REMARK 3 T33: 0.4121 T12: -0.0128
REMARK 3 T13: 0.0810 T23: 0.0106
REMARK 3 L TENSOR
REMARK 3 L11: 0.0042 L22: 0.0025
REMARK 3 L33: 0.0086 L12: -0.0046
REMARK 3 L13: 0.0008 L23: -0.0137
REMARK 3 S TENSOR
REMARK 3 S11: -0.0055 S12: 0.0930 S13: 0.1516
REMARK 3 S21: -0.0111 S22: -0.0838 S23: 0.1136
REMARK 3 S31: -0.0959 S32: 0.0792 S33: 0.0003
REMARK 3 TLS GROUP : 80
REMARK 3 SELECTION: (CHAIN D AND RESID 542:547)
REMARK 3 ORIGIN FOR THE GROUP (A): -38.0890 -40.8298 -13.4490
REMARK 3 T TENSOR
REMARK 3 T11: 0.1104 T22: 0.5511
REMARK 3 T33: 0.5756 T12: -0.0983
REMARK 3 T13: 0.1578 T23: -0.2083
REMARK 3 L TENSOR
REMARK 3 L11: 0.0068 L22: -0.0070
REMARK 3 L33: 0.0045 L12: 0.0079
REMARK 3 L13: -0.0017 L23: -0.0170
REMARK 3 S TENSOR
REMARK 3 S11: -0.0094 S12: 0.0194 S13: 0.0205
REMARK 3 S21: 0.2414 S22: 0.2192 S23: -0.0537
REMARK 3 S31: -0.0185 S32: -0.0646 S33: 0.0003
REMARK 3
REMARK 3 NCS DETAILS
REMARK 3 NUMBER OF NCS GROUPS : 2
REMARK 3 NCS GROUP : 1
REMARK 3 NCS OPERATOR : 1
REMARK 3 REFERENCE SELECTION: CHAIN A
REMARK 3 SELECTION : CHAIN B
REMARK 3 ATOM PAIRS NUMBER : 1867
REMARK 3 RMSD : 0.162
REMARK 3 NCS GROUP : 2
REMARK 3 NCS OPERATOR : 1
REMARK 3 REFERENCE SELECTION: CHAIN C
REMARK 3 SELECTION : CHAIN D
REMARK 3 ATOM PAIRS NUMBER : 1747
REMARK 3 RMSD : 0.133
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 3OSA COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-SEP-10.
REMARK 100 THE DEPOSITION ID IS D_1000061509.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : NULL
REMARK 200 TEMPERATURE (KELVIN) : NULL
REMARK 200 PH : 8
REMARK 200 NUMBER OF CRYSTALS USED : NULL
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : SSRL
REMARK 200 BEAMLINE : BL11-1
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.9764
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : NULL
REMARK 200 DETECTOR MANUFACTURER : NULL
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000
REMARK 200 DATA SCALING SOFTWARE : HKL-2000
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 38048
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.296
REMARK 200 RESOLUTION RANGE LOW (A) : 38.150
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 87.8
REMARK 200 DATA REDUNDANCY : NULL
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: PHENIX
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 42.08
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.12
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: SEE PUBLICATION, PH 8, VAPOR
REMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 298K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,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
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1, 2
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 3040 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 19390 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -14.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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: 2
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 3150 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 19200 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -15.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, 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 SER A 296
REMARK 465 ASN A 297
REMARK 465 ALA A 298
REMARK 465 LYS A 299
REMARK 465 ARG A 300
REMARK 465 SER A 301
REMARK 465 LYS A 302
REMARK 465 LYS A 303
REMARK 465 ASN A 304
REMARK 465 SER A 305
REMARK 465 CYS A 417
REMARK 465 LYS A 531
REMARK 465 HIS A 547
REMARK 465 ARG A 548
REMARK 465 LEU A 549
REMARK 465 HIS A 550
REMARK 465 ALA A 551
REMARK 465 PRO A 552
REMARK 465 THR A 553
REMARK 465 SER B 296
REMARK 465 ASN B 297
REMARK 465 ALA B 298
REMARK 465 LYS B 299
REMARK 465 ARG B 300
REMARK 465 SER B 301
REMARK 465 LYS B 302
REMARK 465 LYS B 303
REMARK 465 ASN B 304
REMARK 465 SER B 305
REMARK 465 CYS B 417
REMARK 465 ASN B 532
REMARK 465 HIS B 547
REMARK 465 ARG B 548
REMARK 465 LEU B 549
REMARK 465 HIS B 550
REMARK 465 ALA B 551
REMARK 465 PRO B 552
REMARK 465 THR B 553
REMARK 465 SER C 296
REMARK 465 ASN C 297
REMARK 465 ALA C 298
REMARK 465 LYS C 299
REMARK 465 ARG C 300
REMARK 465 SER C 301
REMARK 465 LYS C 302
REMARK 465 LYS C 303
REMARK 465 ASN C 304
REMARK 465 ASP C 332
REMARK 465 PRO C 333
REMARK 465 THR C 334
REMARK 465 ARG C 335
REMARK 465 PRO C 336
REMARK 465 PHE C 337
REMARK 465 SER C 338
REMARK 465 GLU C 339
REMARK 465 ALA C 340
REMARK 465 LYS C 416
REMARK 465 CYS C 417
REMARK 465 VAL C 418
REMARK 465 HIS C 547
REMARK 465 ARG C 548
REMARK 465 LEU C 549
REMARK 465 HIS C 550
REMARK 465 ALA C 551
REMARK 465 PRO C 552
REMARK 465 THR C 553
REMARK 465 SER D 296
REMARK 465 ASN D 297
REMARK 465 ALA D 298
REMARK 465 LYS D 299
REMARK 465 ARG D 300
REMARK 465 SER D 301
REMARK 465 LYS D 302
REMARK 465 LYS D 303
REMARK 465 ASN D 304
REMARK 465 ASP D 332
REMARK 465 PRO D 333
REMARK 465 THR D 334
REMARK 465 ARG D 335
REMARK 465 PRO D 336
REMARK 465 PHE D 337
REMARK 465 SER D 338
REMARK 465 GLU D 339
REMARK 465 ALA D 340
REMARK 465 LYS D 416
REMARK 465 CYS D 417
REMARK 465 VAL D 418
REMARK 465 LEU D 462
REMARK 465 SER D 463
REMARK 465 SER D 464
REMARK 465 THR D 465
REMARK 465 LEU D 466
REMARK 465 ARG D 548
REMARK 465 LEU D 549
REMARK 465 HIS D 550
REMARK 465 ALA D 551
REMARK 465 PRO D 552
REMARK 465 THR D 553
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 LEU A 306 CG CD1 CD2
REMARK 470 GLU A 330 CG CD OE1 OE2
REMARK 470 GLU A 339 CG CD OE1 OE2
REMARK 470 ARG A 372 CB CG CD NE CZ NH1 NH2
REMARK 470 LYS A 416 CG CD CE NZ
REMARK 470 LEU A 462 CG CD1 CD2
REMARK 470 SER A 463 OG
REMARK 470 LYS A 529 CG CD CE NZ
REMARK 470 ASN A 532 CG OD1 ND2
REMARK 470 GLU A 542 CG CD OE1 OE2
REMARK 470 LEU B 306 CG CD1 CD2
REMARK 470 ARG B 372 CB CG CD NE CZ NH1 NH2
REMARK 470 LYS B 416 CG CD CE NZ
REMARK 470 GLU B 423 CG CD OE1 OE2
REMARK 470 SER B 463 OG
REMARK 470 LYS B 467 CG CD CE NZ
REMARK 470 LYS B 529 CG CD CE NZ
REMARK 470 CYS B 530 SG
REMARK 470 LYS B 531 CG CD CE NZ
REMARK 470 GLU B 542 CG CD OE1 OE2
REMARK 470 LEU C 306 CG CD1 CD2
REMARK 470 TYR C 331 CG CD1 CD2 CE1 CE2 CZ OH
REMARK 470 ARG C 372 CB CG CD NE CZ NH1 NH2
REMARK 470 GLU C 419 CG CD OE1 OE2
REMARK 470 LEU C 462 CG CD1 CD2
REMARK 470 ARG C 477 CZ NH1 NH2
REMARK 470 LYS C 529 CG CD CE NZ
REMARK 470 LEU D 306 CG CD1 CD2
REMARK 470 TYR D 331 CG CD1 CD2 CE1 CE2 CZ OH
REMARK 470 ARG D 372 CB CG CD NE CZ NH1 NH2
REMARK 470 GLU D 419 CG CD OE1 OE2
REMARK 470 LYS D 467 CG CD CE NZ
REMARK 470 LYS D 472 CG CD CE NZ
REMARK 470 ARG D 477 CZ NH1 NH2
REMARK 470 LYS D 492 CG CD CE NZ
REMARK 470 HIS D 547 CG ND1 CD2 CE1 NE2
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 LEU C 310 NZ LYS C 481 1.62
REMARK 500 O LEU D 310 NZ LYS D 481 1.62
REMARK 500 O THR D 311 O HOH D 275 1.88
REMARK 500 OE1 GLU D 330 O HOH D 53 1.94
REMARK 500 N SER C 305 O HOH C 202 1.98
REMARK 500 O HOH D 191 O HOH D 200 2.00
REMARK 500 O HOH A 77 O HOH A 194 2.01
REMARK 500 OE1 GLU A 385 O HOH A 11 2.01
REMARK 500 O HOH A 65 O HOH A 134 2.01
REMARK 500 O HOH D 20 O HOH D 291 2.02
REMARK 500 O HOH D 225 O HOH D 279 2.02
REMARK 500 O HOH C 188 O HOH C 189 2.03
REMARK 500 O HOH A 283 O HOH A 556 2.04
REMARK 500 O HOH C 195 O HOH C 205 2.04
REMARK 500 O HOH A 556 O HOH B 141 2.04
REMARK 500 O HOH C 226 O HOH C 554 2.05
REMARK 500 O HOH D 129 O HOH D 190 2.06
REMARK 500 OE1 GLU B 385 O HOH B 137 2.08
REMARK 500 OH TYR C 459 O HOH C 44 2.08
REMARK 500 O HOH B 22 O HOH D 268 2.08
REMARK 500 OE1 GLU C 330 O HOH C 176 2.08
REMARK 500 O HOH B 221 O HOH B 558 2.08
REMARK 500 OE1 GLU C 353 OAV KN3 C 1 2.08
REMARK 500 N MET C 421 O HOH C 259 2.09
REMARK 500 OE1 GLU D 385 O HOH D 146 2.09
REMARK 500 O HOH A 135 O HOH A 246 2.09
REMARK 500 N MET D 315 O HOH D 275 2.10
REMARK 500 O HOH B 122 O HOH B 143 2.11
REMARK 500 O SER B 456 O HOH B 168 2.11
REMARK 500 O HOH D 21 O HOH D 192 2.11
REMARK 500 O HOH A 260 O HOH A 261 2.12
REMARK 500 N MET D 421 O HOH D 227 2.13
REMARK 500 O HOH C 256 O HOH C 556 2.14
REMARK 500 O HOH C 66 O HOH C 70 2.15
REMARK 500 O ARG D 394 O HOH D 277 2.15
REMARK 500 OG SER A 468 O HOH A 557 2.15
REMARK 500 O HOH C 142 O HOH C 150 2.15
REMARK 500 O GLY D 366 O HOH D 52 2.16
REMARK 500 O HOH B 244 O HOH B 249 2.17
REMARK 500 OE2 GLU B 397 O HOH B 554 2.18
REMARK 500 O SER A 309 O HOH A 56 2.18
REMARK 500 O HOH C 222 O HOH C 241 2.19
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 TYR A 331 CG TYR A 331 CD2 -0.126
REMARK 500 TYR A 331 CG TYR A 331 CD1 -0.131
REMARK 500 TYR A 331 CE1 TYR A 331 CZ -0.155
REMARK 500 TYR A 331 CZ TYR A 331 CE2 -0.140
REMARK 500 VAL A 418 CB VAL A 418 CG2 -0.182
REMARK 500 PHE A 461 CG PHE A 461 CD2 -0.116
REMARK 500 PHE A 461 CG PHE A 461 CD1 -0.134
REMARK 500 PHE A 461 CE1 PHE A 461 CZ -0.177
REMARK 500 PHE A 461 CZ PHE A 461 CE2 -0.188
REMARK 500 VAL A 533 CB VAL A 533 CG1 -0.132
REMARK 500 VAL A 533 CB VAL A 533 CG2 -0.244
REMARK 500 TYR B 331 CG TYR B 331 CD2 -0.132
REMARK 500 TYR B 331 CG TYR B 331 CD1 -0.120
REMARK 500 TYR B 331 CE1 TYR B 331 CZ -0.149
REMARK 500 TYR B 331 CZ TYR B 331 CE2 -0.141
REMARK 500 VAL B 418 CB VAL B 418 CG1 -0.169
REMARK 500 PHE B 461 CG PHE B 461 CD2 -0.108
REMARK 500 PHE B 461 CG PHE B 461 CD1 -0.134
REMARK 500 PHE B 461 CE1 PHE B 461 CZ -0.164
REMARK 500 PHE B 461 CZ PHE B 461 CE2 -0.189
REMARK 500 VAL B 533 CB VAL B 533 CG1 -0.269
REMARK 500 VAL B 533 CB VAL B 533 CG2 -0.244
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 LYS A 362 CD - CE - NZ ANGL. DEV. = -19.6 DEGREES
REMARK 500 VAL A 533 CG1 - CB - CG2 ANGL. DEV. = -31.5 DEGREES
REMARK 500 LEU B 462 CA - CB - CG ANGL. DEV. = -14.6 DEGREES
REMARK 500 LEU B 462 CB - CG - CD1 ANGL. DEV. = 12.2 DEGREES
REMARK 500 VAL B 533 CG1 - CB - CG2 ANGL. DEV. = -27.9 DEGREES
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 GLU A 323 129.22 -34.21
REMARK 500 GLU A 397 38.08 -98.59
REMARK 500 LEU A 408 68.58 -152.04
REMARK 500 LEU A 462 -44.88 105.26
REMARK 500 SER A 463 -151.78 111.69
REMARK 500 SER A 464 -124.95 65.69
REMARK 500 THR A 465 147.26 -22.77
REMARK 500 LYS A 529 49.50 -76.39
REMARK 500 GLU B 323 128.64 -36.00
REMARK 500 GLU B 397 37.38 -97.63
REMARK 500 LEU B 408 68.23 -151.62
REMARK 500 GLN B 414 -70.29 -51.42
REMARK 500 LEU B 462 -19.65 89.03
REMARK 500 SER B 463 -142.49 90.81
REMARK 500 SER B 464 -124.08 64.67
REMARK 500 THR B 465 146.92 -19.16
REMARK 500 LYS B 529 46.79 -80.65
REMARK 500 LEU C 408 77.82 -154.61
REMARK 500 THR C 460 52.00 -115.23
REMARK 500 LEU C 462 8.49 123.14
REMARK 500 SER C 463 -110.07 29.57
REMARK 500 SER C 464 -105.63 55.79
REMARK 500 GLU D 330 68.37 -101.41
REMARK 500 LEU D 408 78.31 -154.65
REMARK 500 THR D 460 51.82 -114.06
REMARK 500 ALA D 546 -82.89 -41.75
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 GLU C 330 TYR C 331 120.42
REMARK 500 GLU D 330 TYR D 331 113.88
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 KN3 A 1
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE KN3 B 1
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE KN3 C 1
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE KN3 D 1
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 3OS8 RELATED DB: PDB
REMARK 900 RELATED ID: 3OS9 RELATED DB: PDB
DBREF 3OSA A 299 553 UNP P03372 ESR1_HUMAN 299 553
DBREF 3OSA B 299 553 UNP P03372 ESR1_HUMAN 299 553
DBREF 3OSA C 299 553 UNP P03372 ESR1_HUMAN 299 553
DBREF 3OSA D 299 553 UNP P03372 ESR1_HUMAN 299 553
SEQADV 3OSA SER A 296 UNP P03372 EXPRESSION TAG
SEQADV 3OSA ASN A 297 UNP P03372 EXPRESSION TAG
SEQADV 3OSA ALA A 298 UNP P03372 EXPRESSION TAG
SEQADV 3OSA ARG A 372 UNP P03372 LEU 372 ENGINEERED MUTATION
SEQADV 3OSA SER A 536 UNP P03372 LEU 536 ENGINEERED MUTATION
SEQADV 3OSA SER B 296 UNP P03372 EXPRESSION TAG
SEQADV 3OSA ASN B 297 UNP P03372 EXPRESSION TAG
SEQADV 3OSA ALA B 298 UNP P03372 EXPRESSION TAG
SEQADV 3OSA ARG B 372 UNP P03372 LEU 372 ENGINEERED MUTATION
SEQADV 3OSA SER B 536 UNP P03372 LEU 536 ENGINEERED MUTATION
SEQADV 3OSA SER C 296 UNP P03372 EXPRESSION TAG
SEQADV 3OSA ASN C 297 UNP P03372 EXPRESSION TAG
SEQADV 3OSA ALA C 298 UNP P03372 EXPRESSION TAG
SEQADV 3OSA ARG C 372 UNP P03372 LEU 372 ENGINEERED MUTATION
SEQADV 3OSA SER C 536 UNP P03372 LEU 536 ENGINEERED MUTATION
SEQADV 3OSA SER D 296 UNP P03372 EXPRESSION TAG
SEQADV 3OSA ASN D 297 UNP P03372 EXPRESSION TAG
SEQADV 3OSA ALA D 298 UNP P03372 EXPRESSION TAG
SEQADV 3OSA ARG D 372 UNP P03372 LEU 372 ENGINEERED MUTATION
SEQADV 3OSA SER D 536 UNP P03372 LEU 536 ENGINEERED MUTATION
SEQRES 1 A 258 SER ASN ALA LYS ARG SER LYS LYS ASN SER LEU ALA LEU
SEQRES 2 A 258 SER LEU THR ALA ASP GLN MET VAL SER ALA LEU LEU ASP
SEQRES 3 A 258 ALA GLU PRO PRO ILE LEU TYR SER GLU TYR ASP PRO THR
SEQRES 4 A 258 ARG PRO PHE SER GLU ALA SER MET MET GLY LEU LEU THR
SEQRES 5 A 258 ASN LEU ALA ASP ARG GLU LEU VAL HIS MET ILE ASN TRP
SEQRES 6 A 258 ALA LYS ARG VAL PRO GLY PHE VAL ASP LEU THR ARG HIS
SEQRES 7 A 258 ASP GLN VAL HIS LEU LEU GLU CYS ALA TRP LEU GLU ILE
SEQRES 8 A 258 LEU MET ILE GLY LEU VAL TRP ARG SER MET GLU HIS PRO
SEQRES 9 A 258 GLY LYS LEU LEU PHE ALA PRO ASN LEU LEU LEU ASP ARG
SEQRES 10 A 258 ASN GLN GLY LYS CYS VAL GLU GLY MET VAL GLU ILE PHE
SEQRES 11 A 258 ASP MET LEU LEU ALA THR SER SER ARG PHE ARG MET MET
SEQRES 12 A 258 ASN LEU GLN GLY GLU GLU PHE VAL CYS LEU LYS SER ILE
SEQRES 13 A 258 ILE LEU LEU ASN SER GLY VAL TYR THR PHE LEU SER SER
SEQRES 14 A 258 THR LEU LYS SER LEU GLU GLU LYS ASP HIS ILE HIS ARG
SEQRES 15 A 258 VAL LEU ASP LYS ILE THR ASP THR LEU ILE HIS LEU MET
SEQRES 16 A 258 ALA LYS ALA GLY LEU THR LEU GLN GLN GLN HIS GLN ARG
SEQRES 17 A 258 LEU ALA GLN LEU LEU LEU ILE LEU SER HIS ILE ARG HIS
SEQRES 18 A 258 MET SER ASN LYS GLY MET GLU HIS LEU TYR SER MET LYS
SEQRES 19 A 258 CYS LYS ASN VAL VAL PRO SER TYR ASP LEU LEU LEU GLU
SEQRES 20 A 258 MET LEU ASP ALA HIS ARG LEU HIS ALA PRO THR
SEQRES 1 B 258 SER ASN ALA LYS ARG SER LYS LYS ASN SER LEU ALA LEU
SEQRES 2 B 258 SER LEU THR ALA ASP GLN MET VAL SER ALA LEU LEU ASP
SEQRES 3 B 258 ALA GLU PRO PRO ILE LEU TYR SER GLU TYR ASP PRO THR
SEQRES 4 B 258 ARG PRO PHE SER GLU ALA SER MET MET GLY LEU LEU THR
SEQRES 5 B 258 ASN LEU ALA ASP ARG GLU LEU VAL HIS MET ILE ASN TRP
SEQRES 6 B 258 ALA LYS ARG VAL PRO GLY PHE VAL ASP LEU THR ARG HIS
SEQRES 7 B 258 ASP GLN VAL HIS LEU LEU GLU CYS ALA TRP LEU GLU ILE
SEQRES 8 B 258 LEU MET ILE GLY LEU VAL TRP ARG SER MET GLU HIS PRO
SEQRES 9 B 258 GLY LYS LEU LEU PHE ALA PRO ASN LEU LEU LEU ASP ARG
SEQRES 10 B 258 ASN GLN GLY LYS CYS VAL GLU GLY MET VAL GLU ILE PHE
SEQRES 11 B 258 ASP MET LEU LEU ALA THR SER SER ARG PHE ARG MET MET
SEQRES 12 B 258 ASN LEU GLN GLY GLU GLU PHE VAL CYS LEU LYS SER ILE
SEQRES 13 B 258 ILE LEU LEU ASN SER GLY VAL TYR THR PHE LEU SER SER
SEQRES 14 B 258 THR LEU LYS SER LEU GLU GLU LYS ASP HIS ILE HIS ARG
SEQRES 15 B 258 VAL LEU ASP LYS ILE THR ASP THR LEU ILE HIS LEU MET
SEQRES 16 B 258 ALA LYS ALA GLY LEU THR LEU GLN GLN GLN HIS GLN ARG
SEQRES 17 B 258 LEU ALA GLN LEU LEU LEU ILE LEU SER HIS ILE ARG HIS
SEQRES 18 B 258 MET SER ASN LYS GLY MET GLU HIS LEU TYR SER MET LYS
SEQRES 19 B 258 CYS LYS ASN VAL VAL PRO SER TYR ASP LEU LEU LEU GLU
SEQRES 20 B 258 MET LEU ASP ALA HIS ARG LEU HIS ALA PRO THR
SEQRES 1 C 258 SER ASN ALA LYS ARG SER LYS LYS ASN SER LEU ALA LEU
SEQRES 2 C 258 SER LEU THR ALA ASP GLN MET VAL SER ALA LEU LEU ASP
SEQRES 3 C 258 ALA GLU PRO PRO ILE LEU TYR SER GLU TYR ASP PRO THR
SEQRES 4 C 258 ARG PRO PHE SER GLU ALA SER MET MET GLY LEU LEU THR
SEQRES 5 C 258 ASN LEU ALA ASP ARG GLU LEU VAL HIS MET ILE ASN TRP
SEQRES 6 C 258 ALA LYS ARG VAL PRO GLY PHE VAL ASP LEU THR ARG HIS
SEQRES 7 C 258 ASP GLN VAL HIS LEU LEU GLU CYS ALA TRP LEU GLU ILE
SEQRES 8 C 258 LEU MET ILE GLY LEU VAL TRP ARG SER MET GLU HIS PRO
SEQRES 9 C 258 GLY LYS LEU LEU PHE ALA PRO ASN LEU LEU LEU ASP ARG
SEQRES 10 C 258 ASN GLN GLY LYS CYS VAL GLU GLY MET VAL GLU ILE PHE
SEQRES 11 C 258 ASP MET LEU LEU ALA THR SER SER ARG PHE ARG MET MET
SEQRES 12 C 258 ASN LEU GLN GLY GLU GLU PHE VAL CYS LEU LYS SER ILE
SEQRES 13 C 258 ILE LEU LEU ASN SER GLY VAL TYR THR PHE LEU SER SER
SEQRES 14 C 258 THR LEU LYS SER LEU GLU GLU LYS ASP HIS ILE HIS ARG
SEQRES 15 C 258 VAL LEU ASP LYS ILE THR ASP THR LEU ILE HIS LEU MET
SEQRES 16 C 258 ALA LYS ALA GLY LEU THR LEU GLN GLN GLN HIS GLN ARG
SEQRES 17 C 258 LEU ALA GLN LEU LEU LEU ILE LEU SER HIS ILE ARG HIS
SEQRES 18 C 258 MET SER ASN LYS GLY MET GLU HIS LEU TYR SER MET LYS
SEQRES 19 C 258 CYS LYS ASN VAL VAL PRO SER TYR ASP LEU LEU LEU GLU
SEQRES 20 C 258 MET LEU ASP ALA HIS ARG LEU HIS ALA PRO THR
SEQRES 1 D 258 SER ASN ALA LYS ARG SER LYS LYS ASN SER LEU ALA LEU
SEQRES 2 D 258 SER LEU THR ALA ASP GLN MET VAL SER ALA LEU LEU ASP
SEQRES 3 D 258 ALA GLU PRO PRO ILE LEU TYR SER GLU TYR ASP PRO THR
SEQRES 4 D 258 ARG PRO PHE SER GLU ALA SER MET MET GLY LEU LEU THR
SEQRES 5 D 258 ASN LEU ALA ASP ARG GLU LEU VAL HIS MET ILE ASN TRP
SEQRES 6 D 258 ALA LYS ARG VAL PRO GLY PHE VAL ASP LEU THR ARG HIS
SEQRES 7 D 258 ASP GLN VAL HIS LEU LEU GLU CYS ALA TRP LEU GLU ILE
SEQRES 8 D 258 LEU MET ILE GLY LEU VAL TRP ARG SER MET GLU HIS PRO
SEQRES 9 D 258 GLY LYS LEU LEU PHE ALA PRO ASN LEU LEU LEU ASP ARG
SEQRES 10 D 258 ASN GLN GLY LYS CYS VAL GLU GLY MET VAL GLU ILE PHE
SEQRES 11 D 258 ASP MET LEU LEU ALA THR SER SER ARG PHE ARG MET MET
SEQRES 12 D 258 ASN LEU GLN GLY GLU GLU PHE VAL CYS LEU LYS SER ILE
SEQRES 13 D 258 ILE LEU LEU ASN SER GLY VAL TYR THR PHE LEU SER SER
SEQRES 14 D 258 THR LEU LYS SER LEU GLU GLU LYS ASP HIS ILE HIS ARG
SEQRES 15 D 258 VAL LEU ASP LYS ILE THR ASP THR LEU ILE HIS LEU MET
SEQRES 16 D 258 ALA LYS ALA GLY LEU THR LEU GLN GLN GLN HIS GLN ARG
SEQRES 17 D 258 LEU ALA GLN LEU LEU LEU ILE LEU SER HIS ILE ARG HIS
SEQRES 18 D 258 MET SER ASN LYS GLY MET GLU HIS LEU TYR SER MET LYS
SEQRES 19 D 258 CYS LYS ASN VAL VAL PRO SER TYR ASP LEU LEU LEU GLU
SEQRES 20 D 258 MET LEU ASP ALA HIS ARG LEU HIS ALA PRO THR
HET KN3 A 1 26
HET KN3 B 1 26
HET KN3 C 1 26
HET KN3 D 1 26
HETNAM KN3 4-[1-(3-METHYLBUT-2-EN-1-YL)-7-(TRIFLUOROMETHYL)-1H-
HETNAM 2 KN3 INDAZOL-3-YL]BENZENE-1,3-DIOL
FORMUL 5 KN3 4(C19 H17 F3 N2 O2)
FORMUL 9 HOH *311(H2 O)
HELIX 1 1 LEU A 306 LEU A 310 5 5
HELIX 2 2 THR A 311 GLU A 323 1 13
HELIX 3 3 SER A 338 LYS A 362 1 25
HELIX 4 4 THR A 371 SER A 395 1 25
HELIX 5 5 VAL A 418 MET A 438 1 21
HELIX 6 6 GLN A 441 SER A 456 1 16
HELIX 7 7 GLY A 457 PHE A 461 5 5
HELIX 8 8 THR A 465 ALA A 493 1 29
HELIX 9 9 THR A 496 TYR A 526 1 31
HELIX 10 10 SER A 536 ASP A 545 1 10
HELIX 11 11 LEU B 306 LEU B 310 5 5
HELIX 12 12 THR B 311 GLU B 323 1 13
HELIX 13 13 SER B 338 LYS B 362 1 25
HELIX 14 14 THR B 371 SER B 395 1 25
HELIX 15 15 VAL B 418 MET B 438 1 21
HELIX 16 16 GLN B 441 SER B 456 1 16
HELIX 17 17 GLY B 457 PHE B 461 5 5
HELIX 18 18 THR B 465 ALA B 493 1 29
HELIX 19 19 THR B 496 TYR B 526 1 31
HELIX 20 20 SER B 536 ASP B 545 1 10
HELIX 21 21 SER C 305 LEU C 310 1 6
HELIX 22 22 THR C 311 GLU C 323 1 13
HELIX 23 23 SER C 341 LYS C 362 1 22
HELIX 24 24 GLY C 366 LEU C 370 5 5
HELIX 25 25 THR C 371 SER C 395 1 25
HELIX 26 26 MET C 421 MET C 438 1 18
HELIX 27 27 GLN C 441 SER C 456 1 16
HELIX 28 28 GLY C 457 PHE C 461 5 5
HELIX 29 29 THR C 465 GLY C 494 1 30
HELIX 30 30 THR C 496 MET C 528 1 33
HELIX 31 31 LYS C 529 VAL C 534 5 6
HELIX 32 32 SER C 536 ALA C 546 1 11
HELIX 33 33 LEU D 306 LEU D 310 5 5
HELIX 34 34 THR D 311 GLU D 323 1 13
HELIX 35 35 SER D 341 LYS D 362 1 22
HELIX 36 36 GLY D 366 LEU D 370 5 5
HELIX 37 37 THR D 371 SER D 395 1 25
HELIX 38 38 MET D 421 MET D 438 1 18
HELIX 39 39 GLN D 441 SER D 456 1 16
HELIX 40 40 GLY D 457 PHE D 461 5 5
HELIX 41 41 LYS D 467 GLY D 494 1 28
HELIX 42 42 THR D 496 MET D 528 1 33
HELIX 43 43 LYS D 529 VAL D 534 5 6
HELIX 44 44 SER D 536 HIS D 547 1 12
SHEET 1 A 2 LYS A 401 ALA A 405 0
SHEET 2 A 2 LEU A 408 ASP A 411 -1 O LEU A 410 N LEU A 402
SHEET 1 B 2 LYS B 401 ALA B 405 0
SHEET 2 B 2 LEU B 408 ASP B 411 -1 O LEU B 410 N LEU B 402
SHEET 1 C 2 LYS C 401 ALA C 405 0
SHEET 2 C 2 LEU C 408 ASP C 411 -1 O LEU C 410 N LEU C 402
SHEET 1 D 2 LYS D 401 ALA D 405 0
SHEET 2 D 2 LEU D 408 ASP D 411 -1 O LEU D 410 N LEU D 402
CISPEP 1 ARG A 335 PRO A 336 0 -1.64
CISPEP 2 ASN A 532 VAL A 533 0 -19.54
CISPEP 3 ARG B 335 PRO B 336 0 -0.62
SITE 1 AC1 11 HOH A 123 GLU A 353 LEU A 387 MET A 388
SITE 2 AC1 11 LEU A 391 ARG A 394 MET A 421 ILE A 424
SITE 3 AC1 11 GLY A 521 HIS A 524 LEU A 525
SITE 1 AC2 9 HOH B 149 GLU B 353 MET B 388 LEU B 391
SITE 2 AC2 9 ARG B 394 PHE B 404 MET B 421 ILE B 424
SITE 3 AC2 9 GLY B 521
SITE 1 AC3 10 MET C 343 LEU C 346 GLU C 353 LEU C 391
SITE 2 AC3 10 ARG C 394 MET C 421 ILE C 424 LEU C 428
SITE 3 AC3 10 GLY C 521 VAL C 533
SITE 1 AC4 10 MET D 343 LEU D 346 GLU D 353 LEU D 391
SITE 2 AC4 10 ARG D 394 MET D 421 ILE D 424 LEU D 428
SITE 3 AC4 10 GLY D 521 VAL D 533
CRYST1 53.559 58.478 93.319 85.88 74.75 62.76 P 1 4
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 0.018671 -0.009610 -0.005642 0.00000
SCALE2 0.000000 0.019233 0.001090 0.00000
SCALE3 0.000000 0.000000 0.011125 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
