| content |
HEADER HYDROLASE 30-JUL-13 4C01
TITLE COMPLETE CRYSTAL STRUCTURE OF CARBOXYLESTERASE CEST-2923
TITLE 2 (LP_2923) FROM LACTOBACILLUS PLANTARUM WCFS1
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CEST-2923;
COMPND 3 CHAIN: A, B, C, D, E, F;
COMPND 4 EC: 3.1.1.1;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS PLANTARUM;
SOURCE 3 ORGANISM_TAXID: 220668;
SOURCE 4 STRAIN: WCFS1;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21
KEYWDS HYDROLASE
EXPDTA X-RAY DIFFRACTION
AUTHOR R.BENAVENTE,M.ESTEBAN-TORRES,I.ACEBRON,B.DE LAS RIVAS,R.MUNOZ,
AUTHOR 2 Y.ALVAREZ,J.M.MANCHENO
REVDAT 1 30-OCT-13 4C01 0
JRNL AUTH R.BENAVENTE,M.ESTEBAN-TORRES,I.ACEBRON,B.DE LAS RIVAS,
JRNL AUTH 2 R.MUNOZ,Y.ALVAREZ,J.M.MANCHENO
JRNL TITL STRUCTURE, BIOCHEMICAL CHARACTERIZATION AND ANALYSIS OF THE
JRNL TITL 2 PLEOMORPHISM OF CARBOXYLESTERASE CEST-2923 FROM
JRNL TITL 3 LACTOBACILLUS PLANTARUM WCFS1
JRNL REF FEBS J. 2013
JRNL REFN ESSN 1742-4658
JRNL PMID 24127688
JRNL DOI 10.1111/FEBS.12569
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,VICENT 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) : 2.300
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 49.205
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.33
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.67
REMARK 3 NUMBER OF REFLECTIONS : 124342
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.2280
REMARK 3 R VALUE (WORKING SET) : 0.2252
REMARK 3 FREE R VALUE : 0.2792
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.0
REMARK 3 FREE R VALUE TEST SET COUNT : 6242
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 49.2159 - 7.1397 0.99 4060 168 0.1609 0.1831
REMARK 3 2 7.1397 - 5.6697 1.00 3944 239 0.1684 0.2274
REMARK 3 3 5.6697 - 4.9538 1.00 3978 213 0.1625 0.1967
REMARK 3 4 4.9538 - 4.5012 1.00 3946 216 0.1445 0.1787
REMARK 3 5 4.5012 - 4.1788 1.00 3974 212 0.1426 0.1892
REMARK 3 6 4.1788 - 3.9325 1.00 3928 200 0.1683 0.2424
REMARK 3 7 3.9325 - 3.7356 1.00 3966 206 0.1772 0.2146
REMARK 3 8 3.7356 - 3.5731 0.97 3812 218 0.2178 0.2503
REMARK 3 9 3.5731 - 3.4355 1.00 3892 226 0.1945 0.2392
REMARK 3 10 3.4355 - 3.3170 1.00 3988 214 0.2238 0.2621
REMARK 3 11 3.3170 - 3.2133 1.00 3927 192 0.2210 0.2891
REMARK 3 12 3.2133 - 3.1215 1.00 3936 239 0.2332 0.3174
REMARK 3 13 3.1215 - 3.0393 1.00 3895 214 0.2575 0.3133
REMARK 3 14 3.0393 - 2.9652 1.00 3933 231 0.2773 0.3074
REMARK 3 15 2.9652 - 2.8978 1.00 3914 229 0.2723 0.3376
REMARK 3 16 2.8978 - 2.8361 1.00 3933 191 0.2711 0.3695
REMARK 3 17 2.8361 - 2.7794 1.00 3928 185 0.2694 0.3351
REMARK 3 18 2.7794 - 2.7269 1.00 3942 189 0.2590 0.3412
REMARK 3 19 2.7269 - 2.6782 1.00 3951 210 0.2862 0.3631
REMARK 3 20 2.6782 - 2.6329 1.00 3993 199 0.2758 0.3507
REMARK 3 21 2.6329 - 2.5904 1.00 3858 223 0.2982 0.3534
REMARK 3 22 2.5904 - 2.5505 1.00 3979 195 0.2983 0.3714
REMARK 3 23 2.5505 - 2.5130 1.00 3916 211 0.2939 0.3767
REMARK 3 24 2.5130 - 2.4776 1.00 3899 197 0.3032 0.3756
REMARK 3 25 2.4776 - 2.4441 1.00 3911 186 0.3122 0.3717
REMARK 3 26 2.4441 - 2.4124 1.00 3953 207 0.3061 0.3893
REMARK 3 27 2.4124 - 2.3823 1.00 3918 212 0.3158 0.3814
REMARK 3 28 2.3823 - 2.3535 1.00 3918 208 0.3080 0.3698
REMARK 3 29 2.3535 - 2.3262 1.00 3959 213 0.3242 0.3497
REMARK 3 30 2.3262 - 2.3000 1.00 3949 199 0.3419 0.3905
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 : NULL
REMARK 3 B_SOL : NULL
REMARK 3
REMARK 3 ERROR ESTIMATES.
REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.36
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 31.00
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 21.34
REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : NULL
REMARK 3 B22 (A**2) : NULL
REMARK 3 B33 (A**2) : NULL
REMARK 3 B12 (A**2) : NULL
REMARK 3 B13 (A**2) : NULL
REMARK 3 B23 (A**2) : NULL
REMARK 3
REMARK 3 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 : 0.008 13384
REMARK 3 ANGLE : 1.163 18303
REMARK 3 CHIRALITY : 0.080 2031
REMARK 3 PLANARITY : 0.005 2366
REMARK 3 DIHEDRAL : 16.311 4643
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 60
REMARK 3 TLS GROUP : 1
REMARK 3 SELECTION: (CHAIN A AND RESID 1:6)
REMARK 3 ORIGIN FOR THE GROUP (A): 32.5811 -70.2277 5.5064
REMARK 3 T TENSOR
REMARK 3 T11: 0.3067 T22: 0.2272
REMARK 3 T33: 0.4552 T12: 0.1024
REMARK 3 T13: -0.0032 T23: -0.0341
REMARK 3 L TENSOR
REMARK 3 L11: 9.8662 L22: 7.9898
REMARK 3 L33: 4.8867 L12: -2.5798
REMARK 3 L13: 6.5195 L23: -3.7624
REMARK 3 S TENSOR
REMARK 3 S11: -0.3158 S12: -0.2500 S13: 0.6207
REMARK 3 S21: -0.6113 S22: -0.2438 S23: 0.1887
REMARK 3 S31: -0.4741 S32: -0.3832 S33: 0.5479
REMARK 3 TLS GROUP : 2
REMARK 3 SELECTION: (CHAIN A AND RESID 7:74)
REMARK 3 ORIGIN FOR THE GROUP (A): 24.7717 -70.3146 10.1486
REMARK 3 T TENSOR
REMARK 3 T11: 0.0502 T22: 0.1911
REMARK 3 T33: 0.2154 T12: 0.0849
REMARK 3 T13: 0.0155 T23: -0.0222
REMARK 3 L TENSOR
REMARK 3 L11: 3.7748 L22: 1.5050
REMARK 3 L33: 2.0813 L12: 0.0598
REMARK 3 L13: 1.2464 L23: 0.3590
REMARK 3 S TENSOR
REMARK 3 S11: -0.2907 S12: -0.4047 S13: 0.1687
REMARK 3 S21: -0.0673 S22: 0.1272 S23: 0.0933
REMARK 3 S31: -0.1143 S32: -0.1017 S33: 0.1548
REMARK 3 TLS GROUP : 3
REMARK 3 SELECTION: (CHAIN A AND RESID 75:80)
REMARK 3 ORIGIN FOR THE GROUP (A): 31.1452 -81.5797 30.3267
REMARK 3 T TENSOR
REMARK 3 T11: 0.6668 T22: 0.8243
REMARK 3 T33: 0.6086 T12: -0.0041
REMARK 3 T13: -0.1677 T23: 0.3260
REMARK 3 L TENSOR
REMARK 3 L11: 6.2907 L22: 8.3748
REMARK 3 L33: 8.3449 L12: -3.1306
REMARK 3 L13: -6.0936 L23: 7.1127
REMARK 3 S TENSOR
REMARK 3 S11: -0.1463 S12: -1.8470 S13: -1.2741
REMARK 3 S21: 2.6365 S22: 0.3962 S23: -0.9578
REMARK 3 S31: 1.8829 S32: 0.5069 S33: -0.2455
REMARK 3 TLS GROUP : 4
REMARK 3 SELECTION: (CHAIN A AND RESID 81:123)
REMARK 3 ORIGIN FOR THE GROUP (A): 24.6246 -65.3273 17.4950
REMARK 3 T TENSOR
REMARK 3 T11: 0.1146 T22: 0.4643
REMARK 3 T33: 0.2756 T12: 0.1635
REMARK 3 T13: -0.1013 T23: -0.1923
REMARK 3 L TENSOR
REMARK 3 L11: 3.2182 L22: 0.3813
REMARK 3 L33: 0.5875 L12: -0.1843
REMARK 3 L13: 0.0737 L23: -0.0186
REMARK 3 S TENSOR
REMARK 3 S11: -0.2033 S12: -0.5204 S13: 0.3584
REMARK 3 S21: 0.1425 S22: 0.0647 S23: -0.0299
REMARK 3 S31: -0.1472 S32: -0.1255 S33: 0.0572
REMARK 3 TLS GROUP : 5
REMARK 3 SELECTION: (CHAIN A AND RESID 124:137)
REMARK 3 ORIGIN FOR THE GROUP (A): 20.9355 -62.3476 30.9551
REMARK 3 T TENSOR
REMARK 3 T11: 0.3844 T22: 1.0853
REMARK 3 T33: 0.4876 T12: 0.2563
REMARK 3 T13: -0.1236 T23: -0.4103
REMARK 3 L TENSOR
REMARK 3 L11: 0.5191 L22: 0.1931
REMARK 3 L33: 0.2399 L12: 0.3167
REMARK 3 L13: 0.3528 L23: 0.2157
REMARK 3 S TENSOR
REMARK 3 S11: -0.1314 S12: -0.5160 S13: 0.2997
REMARK 3 S21: 0.1635 S22: 0.0948 S23: -0.1022
REMARK 3 S31: -0.0810 S32: -0.0507 S33: 0.0317
REMARK 3 TLS GROUP : 6
REMARK 3 SELECTION: (CHAIN A AND RESID 138:157)
REMARK 3 ORIGIN FOR THE GROUP (A): 21.0258 -65.6027 23.5731
REMARK 3 T TENSOR
REMARK 3 T11: 0.3120 T22: 0.8508
REMARK 3 T33: 0.3530 T12: 0.2364
REMARK 3 T13: -0.0491 T23: -0.2201
REMARK 3 L TENSOR
REMARK 3 L11: 1.0862 L22: 0.0379
REMARK 3 L33: 0.6455 L12: 0.0259
REMARK 3 L13: -0.2795 L23: -0.1546
REMARK 3 S TENSOR
REMARK 3 S11: -0.1618 S12: -0.7765 S13: 0.2762
REMARK 3 S21: 0.3070 S22: 0.3076 S23: -0.2792
REMARK 3 S31: -0.0522 S32: 0.3539 S33: -0.1720
REMARK 3 TLS GROUP : 7
REMARK 3 SELECTION: (CHAIN A AND RESID 158:183)
REMARK 3 ORIGIN FOR THE GROUP (A): 18.0605 -80.2918 34.0946
REMARK 3 T TENSOR
REMARK 3 T11: 0.4129 T22: 1.2638
REMARK 3 T33: 0.4414 T12: 0.2224
REMARK 3 T13: 0.0001 T23: 0.2777
REMARK 3 L TENSOR
REMARK 3 L11: 2.2330 L22: 2.3440
REMARK 3 L33: 3.7705 L12: -0.4863
REMARK 3 L13: 2.8615 L23: -0.1383
REMARK 3 S TENSOR
REMARK 3 S11: 0.3395 S12: -0.2041 S13: -0.3550
REMARK 3 S21: 0.1210 S22: -0.0594 S23: -0.2064
REMARK 3 S31: 0.4655 S32: -0.0117 S33: -0.3118
REMARK 3 TLS GROUP : 8
REMARK 3 SELECTION: (CHAIN A AND RESID 184:192)
REMARK 3 ORIGIN FOR THE GROUP (A): 11.7466 -62.9714 28.6070
REMARK 3 T TENSOR
REMARK 3 T11: 0.3505 T22: 0.9231
REMARK 3 T33: 0.4599 T12: 0.2446
REMARK 3 T13: -0.0865 T23: -0.3343
REMARK 3 L TENSOR
REMARK 3 L11: 4.3768 L22: 7.0043
REMARK 3 L33: 1.2296 L12: -4.8839
REMARK 3 L13: 1.0643 L23: 0.0410
REMARK 3 S TENSOR
REMARK 3 S11: -0.4761 S12: -1.0038 S13: -0.0030
REMARK 3 S21: 0.7309 S22: 0.6001 S23: 0.2595
REMARK 3 S31: -0.0788 S32: -0.0094 S33: -0.1193
REMARK 3 TLS GROUP : 9
REMARK 3 SELECTION: (CHAIN A AND RESID 193:246)
REMARK 3 ORIGIN FOR THE GROUP (A): 7.2027 -77.0168 18.9870
REMARK 3 T TENSOR
REMARK 3 T11: 0.1071 T22: 0.7433
REMARK 3 T33: 0.2308 T12: 0.1752
REMARK 3 T13: 0.0641 T23: 0.0769
REMARK 3 L TENSOR
REMARK 3 L11: 2.1125 L22: 0.5919
REMARK 3 L33: 1.2398 L12: -0.2276
REMARK 3 L13: -0.4636 L23: 0.1499
REMARK 3 S TENSOR
REMARK 3 S11: -0.2831 S12: -0.8726 S13: -0.1937
REMARK 3 S21: 0.2570 S22: 0.1122 S23: 0.0285
REMARK 3 S31: 0.1205 S32: -0.0184 S33: 0.0833
REMARK 3 TLS GROUP : 10
REMARK 3 SELECTION: (CHAIN A AND RESID 247:275)
REMARK 3 ORIGIN FOR THE GROUP (A): 7.7686 -72.5560 8.2999
REMARK 3 T TENSOR
REMARK 3 T11: 0.0836 T22: 0.2869
REMARK 3 T33: 0.1924 T12: 0.1008
REMARK 3 T13: -0.0424 T23: -0.0372
REMARK 3 L TENSOR
REMARK 3 L11: 6.7267 L22: 2.1060
REMARK 3 L33: 3.5789 L12: 0.9277
REMARK 3 L13: -0.6810 L23: -0.4578
REMARK 3 S TENSOR
REMARK 3 S11: -0.2509 S12: -0.2598 S13: -0.0249
REMARK 3 S21: -0.0180 S22: 0.1775 S23: 0.8289
REMARK 3 S31: -0.1254 S32: -0.2924 S33: 0.0671
REMARK 3 TLS GROUP : 11
REMARK 3 SELECTION: (CHAIN B AND RESID 1:6)
REMARK 3 ORIGIN FOR THE GROUP (A): 42.4470 -64.5587 -5.4945
REMARK 3 T TENSOR
REMARK 3 T11: 0.3565 T22: 0.2407
REMARK 3 T33: 0.3653 T12: 0.1257
REMARK 3 T13: 0.0311 T23: -0.0581
REMARK 3 L TENSOR
REMARK 3 L11: 9.1848 L22: 2.5957
REMARK 3 L33: 2.7587 L12: 4.8639
REMARK 3 L13: 5.0222 L23: 2.6434
REMARK 3 S TENSOR
REMARK 3 S11: -0.4170 S12: -0.7010 S13: 0.5373
REMARK 3 S21: 0.2375 S22: -0.1001 S23: 0.4400
REMARK 3 S31: -0.2654 S32: -0.5533 S33: 0.5195
REMARK 3 TLS GROUP : 12
REMARK 3 SELECTION: (CHAIN B AND RESID 7:29)
REMARK 3 ORIGIN FOR THE GROUP (A): 40.3414 -60.1409 -7.9619
REMARK 3 T TENSOR
REMARK 3 T11: 0.2100 T22: 0.0589
REMARK 3 T33: 0.2801 T12: -0.0248
REMARK 3 T13: 0.0245 T23: -0.0341
REMARK 3 L TENSOR
REMARK 3 L11: 1.7151 L22: 5.9320
REMARK 3 L33: 3.1801 L12: 0.0736
REMARK 3 L13: 0.2142 L23: 4.3369
REMARK 3 S TENSOR
REMARK 3 S11: 0.0015 S12: -0.2505 S13: 0.2919
REMARK 3 S21: 0.1213 S22: -0.0441 S23: 0.2443
REMARK 3 S31: 0.0147 S32: -0.1607 S33: 0.0545
REMARK 3 TLS GROUP : 13
REMARK 3 SELECTION: (CHAIN B AND RESID 30:74)
REMARK 3 ORIGIN FOR THE GROUP (A): 49.8543 -56.5099 -11.3001
REMARK 3 T TENSOR
REMARK 3 T11: 0.2387 T22: 0.0348
REMARK 3 T33: 0.2185 T12: -0.0531
REMARK 3 T13: -0.0094 T23: -0.0021
REMARK 3 L TENSOR
REMARK 3 L11: 1.6013 L22: 4.5438
REMARK 3 L33: 2.8219 L12: 0.2882
REMARK 3 L13: 0.5730 L23: 1.2427
REMARK 3 S TENSOR
REMARK 3 S11: -0.2390 S12: 0.0606 S13: 0.0965
REMARK 3 S21: -0.5300 S22: 0.1159 S23: -0.0764
REMARK 3 S31: -0.0648 S32: -0.0611 S33: 0.1227
REMARK 3 TLS GROUP : 14
REMARK 3 SELECTION: (CHAIN B AND RESID 75:84)
REMARK 3 ORIGIN FOR THE GROUP (A): 50.8375 -65.9475 -30.1284
REMARK 3 T TENSOR
REMARK 3 T11: 1.0003 T22: 0.3967
REMARK 3 T33: 0.3272 T12: -0.3155
REMARK 3 T13: 0.1630 T23: -0.0660
REMARK 3 L TENSOR
REMARK 3 L11: 7.6397 L22: 4.9078
REMARK 3 L33: 7.6194 L12: 4.2114
REMARK 3 L13: 2.8212 L23: -2.5692
REMARK 3 S TENSOR
REMARK 3 S11: -0.0249 S12: 0.3100 S13: -0.7952
REMARK 3 S21: -0.5773 S22: -0.0648 S23: -0.3999
REMARK 3 S31: 1.1509 S32: -0.0629 S33: 0.1073
REMARK 3 TLS GROUP : 15
REMARK 3 SELECTION: (CHAIN B AND RESID 85:123)
REMARK 3 ORIGIN FOR THE GROUP (A): 41.6030 -54.6584 -16.0541
REMARK 3 T TENSOR
REMARK 3 T11: 0.4534 T22: 0.0749
REMARK 3 T33: 0.2964 T12: -0.0659
REMARK 3 T13: -0.2434 T23: -0.0176
REMARK 3 L TENSOR
REMARK 3 L11: 1.8701 L22: 2.6548
REMARK 3 L33: 0.7112 L12: 1.7865
REMARK 3 L13: -0.1957 L23: 0.2044
REMARK 3 S TENSOR
REMARK 3 S11: -0.1001 S12: 0.0118 S13: 0.1438
REMARK 3 S21: -0.3331 S22: -0.0632 S23: 0.3115
REMARK 3 S31: -0.2609 S32: -0.0591 S33: 0.0799
REMARK 3 TLS GROUP : 16
REMARK 3 SELECTION: (CHAIN B AND RESID 124:137)
REMARK 3 ORIGIN FOR THE GROUP (A): 41.5647 -50.4869 -30.9468
REMARK 3 T TENSOR
REMARK 3 T11: 1.0110 T22: 0.3911
REMARK 3 T33: 0.4444 T12: -0.2157
REMARK 3 T13: -0.3852 T23: 0.1266
REMARK 3 L TENSOR
REMARK 3 L11: 1.5333 L22: 0.2237
REMARK 3 L33: 0.2668 L12: -0.0952
REMARK 3 L13: 0.2203 L23: 0.2125
REMARK 3 S TENSOR
REMARK 3 S11: -0.0407 S12: 0.3339 S13: 0.0949
REMARK 3 S21: -0.4429 S22: 0.0331 S23: 0.2575
REMARK 3 S31: -0.1141 S32: -0.1106 S33: -0.0080
REMARK 3 TLS GROUP : 17
REMARK 3 SELECTION: (CHAIN B AND RESID 138:162)
REMARK 3 ORIGIN FOR THE GROUP (A): 47.2031 -52.2191 -25.0961
REMARK 3 T TENSOR
REMARK 3 T11: 0.9772 T22: 0.2548
REMARK 3 T33: 0.2437 T12: -0.2100
REMARK 3 T13: -0.1459 T23: 0.0418
REMARK 3 L TENSOR
REMARK 3 L11: 0.7569 L22: 1.7597
REMARK 3 L33: 0.7192 L12: 0.1305
REMARK 3 L13: 0.1296 L23: 0.5289
REMARK 3 S TENSOR
REMARK 3 S11: -0.2405 S12: 0.2936 S13: -0.0993
REMARK 3 S21: -0.8419 S22: 0.2074 S23: 0.1916
REMARK 3 S31: 0.0442 S32: -0.0829 S33: 0.0268
REMARK 3 TLS GROUP : 18
REMARK 3 SELECTION: (CHAIN B AND RESID 163:180)
REMARK 3 ORIGIN FOR THE GROUP (A): 58.2722 -59.2687 -34.7700
REMARK 3 T TENSOR
REMARK 3 T11: 1.3456 T22: 0.5120
REMARK 3 T33: 0.5209 T12: -0.3249
REMARK 3 T13: 0.3434 T23: -0.1103
REMARK 3 L TENSOR
REMARK 3 L11: 5.1182 L22: 0.2816
REMARK 3 L33: 6.5634 L12: 1.1220
REMARK 3 L13: 5.2290 L23: 1.2311
REMARK 3 S TENSOR
REMARK 3 S11: 0.2252 S12: 0.2352 S13: -0.4429
REMARK 3 S21: 0.0404 S22: 0.0438 S23: -0.0849
REMARK 3 S31: 0.7700 S32: 0.3007 S33: -0.2311
REMARK 3 TLS GROUP : 19
REMARK 3 SELECTION: (CHAIN B AND RESID 181:246)
REMARK 3 ORIGIN FOR THE GROUP (A): 58.9306 -45.5801 -20.7782
REMARK 3 T TENSOR
REMARK 3 T11: 0.8773 T22: 0.1652
REMARK 3 T33: 0.2420 T12: -0.2553
REMARK 3 T13: -0.0127 T23: 0.0028
REMARK 3 L TENSOR
REMARK 3 L11: 0.6609 L22: 0.5742
REMARK 3 L33: 0.8348 L12: 0.6017
REMARK 3 L13: 0.0351 L23: -0.1140
REMARK 3 S TENSOR
REMARK 3 S11: -0.2310 S12: 0.2969 S13: -0.0962
REMARK 3 S21: -0.9265 S22: 0.1598 S23: -0.0629
REMARK 3 S31: 0.0584 S32: 0.0789 S33: -0.0011
REMARK 3 TLS GROUP : 20
REMARK 3 SELECTION: (CHAIN B AND RESID 247:275)
REMARK 3 ORIGIN FOR THE GROUP (A): 56.9307 -44.2223 -8.2715
REMARK 3 T TENSOR
REMARK 3 T11: 0.3084 T22: 0.0448
REMARK 3 T33: 0.1882 T12: -0.0769
REMARK 3 T13: -0.0347 T23: -0.0065
REMARK 3 L TENSOR
REMARK 3 L11: 7.8519 L22: 8.9525
REMARK 3 L33: 3.3295 L12: -5.9118
REMARK 3 L13: 0.5054 L23: -0.8843
REMARK 3 S TENSOR
REMARK 3 S11: -0.0902 S12: -0.0237 S13: 0.4324
REMARK 3 S21: -0.3758 S22: -0.0267 S23: -0.2094
REMARK 3 S31: -0.2723 S32: 0.1071 S33: 0.0598
REMARK 3 TLS GROUP : 21
REMARK 3 SELECTION: (CHAIN C AND RESID 1:7)
REMARK 3 ORIGIN FOR THE GROUP (A): 46.9253 -78.2510 -6.6583
REMARK 3 T TENSOR
REMARK 3 T11: 0.2325 T22: 0.3461
REMARK 3 T33: 0.2908 T12: -0.1114
REMARK 3 T13: -0.0440 T23: 0.0611
REMARK 3 L TENSOR
REMARK 3 L11: 4.9268 L22: 5.0675
REMARK 3 L33: 2.1751 L12: -4.8492
REMARK 3 L13: 0.1904 L23: 0.6127
REMARK 3 S TENSOR
REMARK 3 S11: 0.1902 S12: -0.1343 S13: 0.1221
REMARK 3 S21: -0.0715 S22: -0.5321 S23: -0.4464
REMARK 3 S31: 0.2330 S32: 0.8581 S33: 0.3390
REMARK 3 TLS GROUP : 22
REMARK 3 SELECTION: (CHAIN C AND RESID 8:29)
REMARK 3 ORIGIN FOR THE GROUP (A): 52.5355 -79.2606 -7.6686
REMARK 3 T TENSOR
REMARK 3 T11: 0.1220 T22: 0.1064
REMARK 3 T33: 0.2589 T12: 0.0928
REMARK 3 T13: 0.0193 T23: 0.0091
REMARK 3 L TENSOR
REMARK 3 L11: 6.0585 L22: 3.8430
REMARK 3 L33: 9.2941 L12: -2.2919
REMARK 3 L13: 5.5392 L23: -3.6066
REMARK 3 S TENSOR
REMARK 3 S11: -0.0368 S12: -0.1543 S13: 0.0242
REMARK 3 S21: 0.3560 S22: -0.0390 S23: -0.3422
REMARK 3 S31: -0.3014 S32: -0.1621 S33: 0.0693
REMARK 3 TLS GROUP : 23
REMARK 3 SELECTION: (CHAIN C AND RESID 30:74)
REMARK 3 ORIGIN FOR THE GROUP (A): 50.6174 -89.1480 -11.3072
REMARK 3 T TENSOR
REMARK 3 T11: 0.1422 T22: 0.1253
REMARK 3 T33: 0.1921 T12: 0.1428
REMARK 3 T13: 0.0235 T23: -0.0109
REMARK 3 L TENSOR
REMARK 3 L11: 2.8889 L22: 2.6179
REMARK 3 L33: 3.1019 L12: -1.3264
REMARK 3 L13: 0.7313 L23: -1.0665
REMARK 3 S TENSOR
REMARK 3 S11: 0.1633 S12: 0.2592 S13: -0.1155
REMARK 3 S21: -0.3238 S22: -0.3755 S23: -0.0470
REMARK 3 S31: -0.0092 S32: 0.0365 S33: 0.1965
REMARK 3 TLS GROUP : 24
REMARK 3 SELECTION: (CHAIN C AND RESID 75:81)
REMARK 3 ORIGIN FOR THE GROUP (A): 38.9182 -86.0560 -30.0255
REMARK 3 T TENSOR
REMARK 3 T11: 0.8385 T22: 0.6006
REMARK 3 T33: 0.6450 T12: 0.2210
REMARK 3 T13: -0.3252 T23: -0.1763
REMARK 3 L TENSOR
REMARK 3 L11: 7.4757 L22: 3.6918
REMARK 3 L33: 5.7191 L12: 5.2534
REMARK 3 L13: -6.5387 L23: -4.5949
REMARK 3 S TENSOR
REMARK 3 S11: 0.0964 S12: 1.5855 S13: 0.2567
REMARK 3 S21: -2.0833 S22: -0.2723 S23: 2.1123
REMARK 3 S31: -0.6108 S32: -1.8478 S33: 0.1888
REMARK 3 TLS GROUP : 25
REMARK 3 SELECTION: (CHAIN C AND RESID 82:130)
REMARK 3 ORIGIN FOR THE GROUP (A): 55.9901 -83.6706 -18.8108
REMARK 3 T TENSOR
REMARK 3 T11: 0.3161 T22: 0.4078
REMARK 3 T33: 0.3059 T12: 0.3162
REMARK 3 T13: 0.1299 T23: 0.2466
REMARK 3 L TENSOR
REMARK 3 L11: 0.7219 L22: 1.5160
REMARK 3 L33: 0.2159 L12: -0.7915
REMARK 3 L13: 0.0879 L23: -0.1263
REMARK 3 S TENSOR
REMARK 3 S11: 0.2018 S12: 0.3451 S13: 0.1128
REMARK 3 S21: -0.3208 S22: -0.3094 S23: -0.3165
REMARK 3 S31: 0.1267 S32: 0.2290 S33: 0.0043
REMARK 3 TLS GROUP : 26
REMARK 3 SELECTION: (CHAIN C AND RESID 131:138)
REMARK 3 ORIGIN FOR THE GROUP (A): 59.4063 -82.9517 -34.0824
REMARK 3 T TENSOR
REMARK 3 T11: 0.9281 T22: 0.9046
REMARK 3 T33: 0.4687 T12: 0.4200
REMARK 3 T13: 0.2826 T23: 0.1837
REMARK 3 L TENSOR
REMARK 3 L11: 5.8485 L22: 5.3977
REMARK 3 L33: 2.0693 L12: 1.2507
REMARK 3 L13: -3.1770 L23: -2.0071
REMARK 3 S TENSOR
REMARK 3 S11: -0.5665 S12: 0.2046 S13: -0.5130
REMARK 3 S21: 0.1012 S22: 0.2466 S23: -0.2874
REMARK 3 S31: 1.1820 S32: 0.8447 S33: 0.3124
REMARK 3 TLS GROUP : 27
REMARK 3 SELECTION: (CHAIN C AND RESID 139:171)
REMARK 3 ORIGIN FOR THE GROUP (A): 51.7237 -91.8812 -26.9478
REMARK 3 T TENSOR
REMARK 3 T11: 0.5500 T22: 0.6264
REMARK 3 T33: 0.2021 T12: 0.4567
REMARK 3 T13: 0.0531 T23: 0.0588
REMARK 3 L TENSOR
REMARK 3 L11: 2.0085 L22: 2.4891
REMARK 3 L33: 1.4586 L12: -0.5579
REMARK 3 L13: 0.9256 L23: -0.9069
REMARK 3 S TENSOR
REMARK 3 S11: 0.3114 S12: 0.4968 S13: 0.0401
REMARK 3 S21: -0.5544 S22: -0.2542 S23: 0.3018
REMARK 3 S31: 0.1237 S32: 0.0350 S33: -0.0458
REMARK 3 TLS GROUP : 28
REMARK 3 SELECTION: (CHAIN C AND RESID 172:183)
REMARK 3 ORIGIN FOR THE GROUP (A): 48.8902 -92.8759 -34.9676
REMARK 3 T TENSOR
REMARK 3 T11: 0.9075 T22: 0.8129
REMARK 3 T33: 0.3252 T12: 0.5450
REMARK 3 T13: -0.0212 T23: -0.0552
REMARK 3 L TENSOR
REMARK 3 L11: 0.9831 L22: 4.1436
REMARK 3 L33: 5.6259 L12: -1.5005
REMARK 3 L13: 1.7697 L23: -0.8976
REMARK 3 S TENSOR
REMARK 3 S11: 0.1367 S12: 0.2618 S13: 0.0561
REMARK 3 S21: -0.2235 S22: -0.2261 S23: 0.3131
REMARK 3 S31: -0.5882 S32: -0.8248 S33: 0.0715
REMARK 3 TLS GROUP : 29
REMARK 3 SELECTION: (CHAIN C AND RESID 184:246)
REMARK 3 ORIGIN FOR THE GROUP (A): 55.5131-102.6755 -20.3206
REMARK 3 T TENSOR
REMARK 3 T11: 0.5225 T22: 0.4728
REMARK 3 T33: 0.2519 T12: 0.4759
REMARK 3 T13: 0.0025 T23: 0.0084
REMARK 3 L TENSOR
REMARK 3 L11: 0.6086 L22: 1.1384
REMARK 3 L33: 0.7385 L12: -0.3402
REMARK 3 L13: -0.1898 L23: -0.0660
REMARK 3 S TENSOR
REMARK 3 S11: 0.2454 S12: 0.4900 S13: -0.0411
REMARK 3 S21: -0.6078 S22: -0.3966 S23: 0.0852
REMARK 3 S31: 0.1255 S32: 0.0314 S33: -0.0391
REMARK 3 TLS GROUP : 30
REMARK 3 SELECTION: (CHAIN C AND RESID 247:275)
REMARK 3 ORIGIN FOR THE GROUP (A): 57.7431-101.3865 -8.2616
REMARK 3 T TENSOR
REMARK 3 T11: 0.1381 T22: 0.2049
REMARK 3 T33: 0.2389 T12: 0.1687
REMARK 3 T13: 0.0208 T23: 0.0526
REMARK 3 L TENSOR
REMARK 3 L11: 6.2110 L22: 8.8667
REMARK 3 L33: 2.7651 L12: 4.1069
REMARK 3 L13: -0.0406 L23: 0.4756
REMARK 3 S TENSOR
REMARK 3 S11: 0.2125 S12: 0.1398 S13: -0.6006
REMARK 3 S21: 0.0653 S22: -0.3797 S23: -0.3409
REMARK 3 S31: 0.1566 S32: 0.2298 S33: 0.1152
REMARK 3 TLS GROUP : 31
REMARK 3 SELECTION: (CHAIN D AND RESID 1:6)
REMARK 3 ORIGIN FOR THE GROUP (A): 42.4238 -81.5331 5.4918
REMARK 3 T TENSOR
REMARK 3 T11: 0.3908 T22: 0.2646
REMARK 3 T33: 0.3418 T12: -0.1369
REMARK 3 T13: -0.0850 T23: 0.0453
REMARK 3 L TENSOR
REMARK 3 L11: 6.7443 L22: 2.1616
REMARK 3 L33: 1.9785 L12: -0.5118
REMARK 3 L13: -1.5396 L23: 1.9753
REMARK 3 S TENSOR
REMARK 3 S11: -0.6496 S12: 0.4617 S13: -0.4574
REMARK 3 S21: 0.0002 S22: 0.1471 S23: 0.4662
REMARK 3 S31: 0.3610 S32: -0.0651 S33: 0.4966
REMARK 3 TLS GROUP : 32
REMARK 3 SELECTION: (CHAIN D AND RESID 7:74)
REMARK 3 ORIGIN FOR THE GROUP (A): 46.4721 -88.3009 10.1323
REMARK 3 T TENSOR
REMARK 3 T11: 0.2237 T22: 0.0367
REMARK 3 T33: 0.2022 T12: 0.0210
REMARK 3 T13: 0.0370 T23: -0.0001
REMARK 3 L TENSOR
REMARK 3 L11: 2.4092 L22: 3.0361
REMARK 3 L33: 1.7778 L12: -1.0889
REMARK 3 L13: -0.7479 L23: 0.5611
REMARK 3 S TENSOR
REMARK 3 S11: -0.2098 S12: 0.1354 S13: -0.1554
REMARK 3 S21: 0.4237 S22: 0.0311 S23: 0.0971
REMARK 3 S31: 0.1446 S32: -0.0462 S33: 0.1437
REMARK 3 TLS GROUP : 33
REMARK 3 SELECTION: (CHAIN D AND RESID 75:81)
REMARK 3 ORIGIN FOR THE GROUP (A): 53.0093 -77.7520 29.9700
REMARK 3 T TENSOR
REMARK 3 T11: 0.8551 T22: 0.6217
REMARK 3 T33: 0.6360 T12: 0.2446
REMARK 3 T13: -0.3622 T23: -0.2004
REMARK 3 L TENSOR
REMARK 3 L11: 9.4717 L22: 6.9638
REMARK 3 L33: 9.2854 L12: 4.0079
REMARK 3 L13: -9.2426 L23: -5.0956
REMARK 3 S TENSOR
REMARK 3 S11: -0.5656 S12: -1.8042 S13: 1.8368
REMARK 3 S21: 1.7512 S22: 0.2526 S23: -0.6405
REMARK 3 S31: -1.8269 S32: 0.7066 S33: 0.3264
REMARK 3 TLS GROUP : 34
REMARK 3 SELECTION: (CHAIN D AND RESID 82:137)
REMARK 3 ORIGIN FOR THE GROUP (A): 42.0088 -91.9890 21.0443
REMARK 3 T TENSOR
REMARK 3 T11: 0.6514 T22: 0.1254
REMARK 3 T33: 0.3322 T12: 0.1410
REMARK 3 T13: 0.3194 T23: 0.0010
REMARK 3 L TENSOR
REMARK 3 L11: 0.6492 L22: 1.1022
REMARK 3 L33: 0.5196 L12: -0.4245
REMARK 3 L13: 0.0028 L23: 0.4093
REMARK 3 S TENSOR
REMARK 3 S11: -0.2596 S12: -0.1849 S13: -0.2473
REMARK 3 S21: 0.6335 S22: 0.0524 S23: 0.3237
REMARK 3 S31: 0.2766 S32: -0.0765 S33: 0.0688
REMARK 3 TLS GROUP : 35
REMARK 3 SELECTION: (CHAIN D AND RESID 138:162)
REMARK 3 ORIGIN FOR THE GROUP (A): 47.1715 -93.9029 25.1122
REMARK 3 T TENSOR
REMARK 3 T11: 0.9234 T22: 0.2381
REMARK 3 T33: 0.2115 T12: 0.2074
REMARK 3 T13: 0.1087 T23: 0.0199
REMARK 3 L TENSOR
REMARK 3 L11: 1.0004 L22: 1.8173
REMARK 3 L33: 0.7884 L12: 0.0021
REMARK 3 L13: 0.1839 L23: 0.4136
REMARK 3 S TENSOR
REMARK 3 S11: -0.2052 S12: -0.3000 S13: 0.1203
REMARK 3 S21: 0.6428 S22: 0.1527 S23: 0.2260
REMARK 3 S31: -0.0717 S32: -0.1123 S33: 0.0659
REMARK 3 TLS GROUP : 36
REMARK 3 SELECTION: (CHAIN D AND RESID 163:173)
REMARK 3 ORIGIN FOR THE GROUP (A): 62.1455 -85.1784 33.3149
REMARK 3 T TENSOR
REMARK 3 T11: 1.2233 T22: 0.6917
REMARK 3 T33: 0.6275 T12: 0.2660
REMARK 3 T13: -0.3370 T23: -0.3085
REMARK 3 L TENSOR
REMARK 3 L11: 2.7901 L22: 1.6459
REMARK 3 L33: 6.8600 L12: 0.1931
REMARK 3 L13: -1.1104 L23: 3.0287
REMARK 3 S TENSOR
REMARK 3 S11: 0.1044 S12: -0.3531 S13: 0.2402
REMARK 3 S21: -0.1594 S22: 0.2823 S23: -0.2667
REMARK 3 S31: -0.2365 S32: 0.6127 S33: -0.3908
REMARK 3 TLS GROUP : 37
REMARK 3 SELECTION: (CHAIN D AND RESID 174:183)
REMARK 3 ORIGIN FOR THE GROUP (A): 53.2749 -91.8678 35.5112
REMARK 3 T TENSOR
REMARK 3 T11: 1.1226 T22: 0.4189
REMARK 3 T33: 0.3457 T12: 0.2284
REMARK 3 T13: -0.1418 T23: -0.0374
REMARK 3 L TENSOR
REMARK 3 L11: 3.5787 L22: 6.2384
REMARK 3 L33: 4.8035 L12: -0.3386
REMARK 3 L13: 1.2316 L23: 3.3971
REMARK 3 S TENSOR
REMARK 3 S11: -0.2487 S12: -0.5647 S13: 0.1200
REMARK 3 S21: 1.3340 S22: 0.1113 S23: -0.1315
REMARK 3 S31: 0.2782 S32: 0.1610 S33: 0.1157
REMARK 3 TLS GROUP : 38
REMARK 3 SELECTION: (CHAIN D AND RESID 184:192)
REMARK 3 ORIGIN FOR THE GROUP (A): 46.7034-103.2943 28.6371
REMARK 3 T TENSOR
REMARK 3 T11: 1.0196 T22: 0.3482
REMARK 3 T33: 0.5102 T12: 0.2097
REMARK 3 T13: 0.3751 T23: 0.1010
REMARK 3 L TENSOR
REMARK 3 L11: 0.3150 L22: 6.4544
REMARK 3 L33: 0.2137 L12: 0.8230
REMARK 3 L13: -0.2393 L23: -0.2551
REMARK 3 S TENSOR
REMARK 3 S11: -0.1111 S12: -0.3074 S13: -0.1815
REMARK 3 S21: 1.3790 S22: 0.2726 S23: 0.1090
REMARK 3 S31: -0.1436 S32: -0.0929 S33: -0.1722
REMARK 3 TLS GROUP : 39
REMARK 3 SELECTION: (CHAIN D AND RESID 193:246)
REMARK 3 ORIGIN FOR THE GROUP (A): 61.0681-100.1716 18.9416
REMARK 3 T TENSOR
REMARK 3 T11: 0.7448 T22: 0.1417
REMARK 3 T33: 0.2278 T12: 0.2548
REMARK 3 T13: -0.0417 T23: -0.0046
REMARK 3 L TENSOR
REMARK 3 L11: 1.0916 L22: 1.6296
REMARK 3 L33: 1.5105 L12: -0.8432
REMARK 3 L13: -0.0638 L23: -0.3471
REMARK 3 S TENSOR
REMARK 3 S11: -0.3082 S12: -0.3148 S13: 0.0498
REMARK 3 S21: 0.9335 S22: 0.1301 S23: -0.1779
REMARK 3 S31: -0.0756 S32: 0.0833 S33: 0.0501
REMARK 3 TLS GROUP : 40
REMARK 3 SELECTION: (CHAIN D AND RESID 247:275)
REMARK 3 ORIGIN FOR THE GROUP (A): 56.9086-101.9081 8.2619
REMARK 3 T TENSOR
REMARK 3 T11: 0.2722 T22: 0.0229
REMARK 3 T33: 0.2742 T12: 0.0635
REMARK 3 T13: 0.0437 T23: -0.0165
REMARK 3 L TENSOR
REMARK 3 L11: 5.2871 L22: 3.3441
REMARK 3 L33: 2.2084 L12: 4.2053
REMARK 3 L13: 0.4159 L23: 0.3667
REMARK 3 S TENSOR
REMARK 3 S11: -0.1137 S12: 0.1144 S13: -0.2489
REMARK 3 S21: 0.2074 S22: 0.0538 S23: -0.0617
REMARK 3 S31: 0.3137 S32: 0.0792 S33: 0.0631
REMARK 3 TLS GROUP : 41
REMARK 3 SELECTION: (CHAIN E AND RESID 1:6)
REMARK 3 ORIGIN FOR THE GROUP (A): 47.3507 -67.4380 5.4667
REMARK 3 T TENSOR
REMARK 3 T11: 0.2253 T22: 0.4293
REMARK 3 T33: 0.3593 T12: 0.1195
REMARK 3 T13: 0.1100 T23: 0.0285
REMARK 3 L TENSOR
REMARK 3 L11: 4.4364 L22: 4.2438
REMARK 3 L33: 1.3477 L12: 4.3370
REMARK 3 L13: 1.8366 L23: 1.8459
REMARK 3 S TENSOR
REMARK 3 S11: 0.2204 S12: 0.6830 S13: 0.3033
REMARK 3 S21: -0.1929 S22: -0.4550 S23: -0.4919
REMARK 3 S31: -0.0114 S32: 0.4562 S33: 0.2312
REMARK 3 TLS GROUP : 42
REMARK 3 SELECTION: (CHAIN E AND RESID 7:29)
REMARK 3 ORIGIN FOR THE GROUP (A): 52.2180 -67.0002 7.9725
REMARK 3 T TENSOR
REMARK 3 T11: 0.1546 T22: 0.0862
REMARK 3 T33: 0.3090 T12: -0.0700
REMARK 3 T13: 0.0147 T23: 0.0106
REMARK 3 L TENSOR
REMARK 3 L11: 4.5293 L22: 2.9522
REMARK 3 L33: 7.7668 L12: 2.0695
REMARK 3 L13: -4.9617 L23: -3.2860
REMARK 3 S TENSOR
REMARK 3 S11: 0.0148 S12: 0.0402 S13: -0.0253
REMARK 3 S21: -0.2823 S22: -0.0255 S23: -0.3718
REMARK 3 S31: 0.1406 S32: 0.0755 S33: 0.0037
REMARK 3 TLS GROUP : 43
REMARK 3 SELECTION: (CHAIN E AND RESID 30:74)
REMARK 3 ORIGIN FOR THE GROUP (A): 50.6006 -56.9430 11.2959
REMARK 3 T TENSOR
REMARK 3 T11: 0.1574 T22: 0.1499
REMARK 3 T33: 0.2090 T12: -0.1310
REMARK 3 T13: 0.0026 T23: 0.0062
REMARK 3 L TENSOR
REMARK 3 L11: 2.9584 L22: 2.6636
REMARK 3 L33: 2.5278 L12: 1.7626
REMARK 3 L13: -0.5086 L23: -1.7016
REMARK 3 S TENSOR
REMARK 3 S11: 0.1857 S12: -0.2725 S13: 0.0640
REMARK 3 S21: 0.3651 S22: -0.4005 S23: -0.0370
REMARK 3 S31: -0.0327 S32: 0.0992 S33: 0.1806
REMARK 3 TLS GROUP : 44
REMARK 3 SELECTION: (CHAIN E AND RESID 75:84)
REMARK 3 ORIGIN FOR THE GROUP (A): 41.9238 -60.7767 30.1175
REMARK 3 T TENSOR
REMARK 3 T11: 0.8636 T22: 0.6407
REMARK 3 T33: 0.3319 T12: -0.4567
REMARK 3 T13: 0.1073 T23: -0.0900
REMARK 3 L TENSOR
REMARK 3 L11: 4.0630 L22: 9.4116
REMARK 3 L33: 6.5751 L12: -0.1651
REMARK 3 L13: 5.1166 L23: -1.0011
REMARK 3 S TENSOR
REMARK 3 S11: 0.1180 S12: -0.6347 S13: 0.0523
REMARK 3 S21: 0.2836 S22: -0.1545 S23: 0.7337
REMARK 3 S31: 0.3951 S32: -0.8074 S33: 0.0601
REMARK 3 TLS GROUP : 45
REMARK 3 SELECTION: (CHAIN E AND RESID 85:130)
REMARK 3 ORIGIN FOR THE GROUP (A): 57.1078 -62.3931 17.4499
REMARK 3 T TENSOR
REMARK 3 T11: 0.2711 T22: 0.3991
REMARK 3 T33: 0.3222 T12: -0.2819
REMARK 3 T13: -0.1186 T23: 0.2467
REMARK 3 L TENSOR
REMARK 3 L11: 0.7659 L22: 1.8519
REMARK 3 L33: 0.2583 L12: 0.7319
REMARK 3 L13: -0.2580 L23: -0.2052
REMARK 3 S TENSOR
REMARK 3 S11: 0.1172 S12: -0.2930 S13: -0.1689
REMARK 3 S21: 0.2184 S22: -0.2506 S23: -0.3137
REMARK 3 S31: -0.1279 S32: 0.2559 S33: 0.0352
REMARK 3 TLS GROUP : 46
REMARK 3 SELECTION: (CHAIN E AND RESID 131:138)
REMARK 3 ORIGIN FOR THE GROUP (A): 59.4843 -63.1828 34.1323
REMARK 3 T TENSOR
REMARK 3 T11: 0.9500 T22: 0.9836
REMARK 3 T33: 0.5183 T12: -0.5384
REMARK 3 T13: -0.2427 T23: 0.2749
REMARK 3 L TENSOR
REMARK 3 L11: 7.6380 L22: 8.6006
REMARK 3 L33: 0.0108 L12: -0.9192
REMARK 3 L13: -0.2008 L23: -0.1932
REMARK 3 S TENSOR
REMARK 3 S11: -0.1226 S12: -0.2719 S13: 0.3084
REMARK 3 S21: 0.2333 S22: -0.0229 S23: -0.5641
REMARK 3 S31: -0.8716 S32: 0.8956 S33: 0.1397
REMARK 3 TLS GROUP : 47
REMARK 3 SELECTION: (CHAIN E AND RESID 139:162)
REMARK 3 ORIGIN FOR THE GROUP (A): 55.8028 -56.7778 24.4997
REMARK 3 T TENSOR
REMARK 3 T11: 0.5403 T22: 0.5792
REMARK 3 T33: 0.2045 T12: -0.4112
REMARK 3 T13: -0.0919 T23: 0.0955
REMARK 3 L TENSOR
REMARK 3 L11: 2.0732 L22: 1.8817
REMARK 3 L33: 0.9391 L12: 0.7814
REMARK 3 L13: -0.5029 L23: -0.5538
REMARK 3 S TENSOR
REMARK 3 S11: 0.2698 S12: -0.4679 S13: -0.1971
REMARK 3 S21: 0.4828 S22: -0.3124 S23: -0.0439
REMARK 3 S31: -0.0261 S32: 0.1084 S33: 0.0405
REMARK 3 TLS GROUP : 48
REMARK 3 SELECTION: (CHAIN E AND RESID 163:181)
REMARK 3 ORIGIN FOR THE GROUP (A): 44.3894 -50.9742 34.6979
REMARK 3 T TENSOR
REMARK 3 T11: 0.9544 T22: 0.8214
REMARK 3 T33: 0.5024 T12: -0.5509
REMARK 3 T13: 0.2559 T23: -0.2266
REMARK 3 L TENSOR
REMARK 3 L11: 1.3792 L22: 5.6468
REMARK 3 L33: 0.9689 L12: -0.1952
REMARK 3 L13: -0.1086 L23: -1.8700
REMARK 3 S TENSOR
REMARK 3 S11: 0.0202 S12: 0.0056 S13: 0.1578
REMARK 3 S21: -0.2000 S22: 0.1890 S23: 0.3764
REMARK 3 S31: -0.0291 S32: -0.0776 S33: -0.1491
REMARK 3 TLS GROUP : 49
REMARK 3 SELECTION: (CHAIN E AND RESID 182:246)
REMARK 3 ORIGIN FOR THE GROUP (A): 55.5747 -43.5812 20.6346
REMARK 3 T TENSOR
REMARK 3 T11: 0.5248 T22: 0.4731
REMARK 3 T33: 0.2765 T12: -0.4840
REMARK 3 T13: -0.0196 T23: 0.0218
REMARK 3 L TENSOR
REMARK 3 L11: 0.4228 L22: 0.8921
REMARK 3 L33: 0.6285 L12: 0.3286
REMARK 3 L13: 0.1107 L23: -0.1471
REMARK 3 S TENSOR
REMARK 3 S11: 0.2630 S12: -0.4565 S13: 0.0681
REMARK 3 S21: 0.5807 S22: -0.3566 S23: 0.0902
REMARK 3 S31: -0.1441 S32: 0.0750 S33: -0.0208
REMARK 3 TLS GROUP : 50
REMARK 3 SELECTION: (CHAIN E AND RESID 247:275)
REMARK 3 ORIGIN FOR THE GROUP (A): 57.7403 -44.6983 8.2664
REMARK 3 T TENSOR
REMARK 3 T11: 0.1488 T22: 0.2281
REMARK 3 T33: 0.1704 T12: -0.1800
REMARK 3 T13: -0.0439 T23: 0.0516
REMARK 3 L TENSOR
REMARK 3 L11: 8.0972 L22: 7.8592
REMARK 3 L33: 2.6780 L12: -1.6557
REMARK 3 L13: 0.4413 L23: 0.6336
REMARK 3 S TENSOR
REMARK 3 S11: 0.0891 S12: -0.0603 S13: 0.5904
REMARK 3 S21: -0.0448 S22: -0.2261 S23: -0.2871
REMARK 3 S31: -0.1895 S32: 0.1586 S33: 0.1049
REMARK 3 TLS GROUP : 51
REMARK 3 SELECTION: (CHAIN F AND RESID 1:6)
REMARK 3 ORIGIN FOR THE GROUP (A): 32.6521 -75.8582 -5.4625
REMARK 3 T TENSOR
REMARK 3 T11: 0.3095 T22: 0.2006
REMARK 3 T33: 0.2799 T12: -0.0619
REMARK 3 T13: 0.0277 T23: 0.0592
REMARK 3 L TENSOR
REMARK 3 L11: 8.4409 L22: 8.3810
REMARK 3 L33: 2.5864 L12: 1.9845
REMARK 3 L13: -4.4148 L23: -2.5194
REMARK 3 S TENSOR
REMARK 3 S11: -0.2204 S12: -0.2743 S13: -0.4250
REMARK 3 S21: 0.7767 S22: -0.2347 S23: 0.4237
REMARK 3 S31: 0.2760 S32: 0.0275 S33: 0.4551
REMARK 3 TLS GROUP : 52
REMARK 3 SELECTION: (CHAIN F AND RESID 7:29)
REMARK 3 ORIGIN FOR THE GROUP (A): 29.8838 -79.9136 -7.9748
REMARK 3 T TENSOR
REMARK 3 T11: 0.0910 T22: 0.1370
REMARK 3 T33: 0.2606 T12: -0.0554
REMARK 3 T13: 0.0052 T23: 0.0108
REMARK 3 L TENSOR
REMARK 3 L11: 5.2726 L22: 3.1385
REMARK 3 L33: 3.2698 L12: 2.2050
REMARK 3 L13: -3.9412 L23: -2.5023
REMARK 3 S TENSOR
REMARK 3 S11: -0.0798 S12: -0.1575 S13: -0.2372
REMARK 3 S21: 0.1876 S22: 0.0850 S23: 0.1428
REMARK 3 S31: 0.1058 S32: 0.0983 S33: 0.0046
REMARK 3 TLS GROUP : 53
REMARK 3 SELECTION: (CHAIN F AND RESID 30:72)
REMARK 3 ORIGIN FOR THE GROUP (A): 21.5957 -73.7863 -10.6044
REMARK 3 T TENSOR
REMARK 3 T11: 0.0339 T22: 0.2481
REMARK 3 T33: 0.2076 T12: -0.0732
REMARK 3 T13: 0.0083 T23: -0.0122
REMARK 3 L TENSOR
REMARK 3 L11: 4.0800 L22: 1.6561
REMARK 3 L33: 2.5857 L12: 1.2563
REMARK 3 L13: -1.8450 L23: -0.3594
REMARK 3 S TENSOR
REMARK 3 S11: -0.2563 S12: 0.4382 S13: -0.0264
REMARK 3 S21: -0.0847 S22: 0.0538 S23: 0.0775
REMARK 3 S31: 0.1119 S32: -0.0331 S33: 0.1772
REMARK 3 TLS GROUP : 54
REMARK 3 SELECTION: (CHAIN F AND RESID 73:86)
REMARK 3 ORIGIN FOR THE GROUP (A): 29.1160 -68.8351 -28.9993
REMARK 3 T TENSOR
REMARK 3 T11: 0.2281 T22: 0.8859
REMARK 3 T33: 0.3249 T12: -0.1392
REMARK 3 T13: 0.0134 T23: 0.1028
REMARK 3 L TENSOR
REMARK 3 L11: 7.0449 L22: 5.9685
REMARK 3 L33: 2.2983 L12: -2.1321
REMARK 3 L13: -1.2269 L23: 3.7028
REMARK 3 S TENSOR
REMARK 3 S11: -0.0408 S12: 0.7773 S13: 0.9218
REMARK 3 S21: -0.5677 S22: 0.3979 S23: -0.3725
REMARK 3 S31: -0.2690 S32: 0.0964 S33: -0.3643
REMARK 3 TLS GROUP : 55
REMARK 3 SELECTION: (CHAIN F AND RESID 87:130)
REMARK 3 ORIGIN FOR THE GROUP (A): 23.3574 -82.0440 -17.0916
REMARK 3 T TENSOR
REMARK 3 T11: 0.1313 T22: 0.4290
REMARK 3 T33: 0.3203 T12: -0.1692
REMARK 3 T13: 0.1593 T23: -0.2186
REMARK 3 L TENSOR
REMARK 3 L11: 2.2771 L22: 0.5403
REMARK 3 L33: 0.5848 L12: -0.3047
REMARK 3 L13: -0.4502 L23: -0.1438
REMARK 3 S TENSOR
REMARK 3 S11: -0.2015 S12: 0.4035 S13: -0.3619
REMARK 3 S21: -0.1225 S22: 0.0399 S23: 0.0180
REMARK 3 S31: 0.2032 S32: -0.2158 S33: 0.0796
REMARK 3 TLS GROUP : 56
REMARK 3 SELECTION: (CHAIN F AND RESID 131:138)
REMARK 3 ORIGIN FOR THE GROUP (A): 22.9458 -84.2527 -34.1409
REMARK 3 T TENSOR
REMARK 3 T11: 0.6903 T22: 1.2160
REMARK 3 T33: 0.3939 T12: -0.1791
REMARK 3 T13: 0.0037 T23: -0.2458
REMARK 3 L TENSOR
REMARK 3 L11: 9.3410 L22: 5.5451
REMARK 3 L33: 0.8607 L12: 1.6032
REMARK 3 L13: -2.7740 L23: -0.9166
REMARK 3 S TENSOR
REMARK 3 S11: 0.0749 S12: -0.0867 S13: -0.1111
REMARK 3 S21: -0.9070 S22: -0.3075 S23: 0.5200
REMARK 3 S31: 0.2667 S32: -0.6562 S33: 0.2236
REMARK 3 TLS GROUP : 57
REMARK 3 SELECTION: (CHAIN F AND RESID 139:162)
REMARK 3 ORIGIN FOR THE GROUP (A): 19.1684 -77.8374 -24.5523
REMARK 3 T TENSOR
REMARK 3 T11: 0.2551 T22: 0.8389
REMARK 3 T33: 0.1975 T12: -0.2398
REMARK 3 T13: 0.0272 T23: -0.1086
REMARK 3 L TENSOR
REMARK 3 L11: 3.4938 L22: 1.5022
REMARK 3 L33: 1.1173 L12: 0.5581
REMARK 3 L13: -1.3669 L23: -0.4529
REMARK 3 S TENSOR
REMARK 3 S11: -0.1653 S12: 0.7214 S13: -0.1989
REMARK 3 S21: -0.2604 S22: 0.0958 S23: -0.1202
REMARK 3 S31: 0.0781 S32: 0.0203 S33: 0.0911
REMARK 3 TLS GROUP : 58
REMARK 3 SELECTION: (CHAIN F AND RESID 163:194)
REMARK 3 ORIGIN FOR THE GROUP (A): 16.4281 -71.3281 -31.6929
REMARK 3 T TENSOR
REMARK 3 T11: 0.3551 T22: 1.1484
REMARK 3 T33: 0.3127 T12: -0.2877
REMARK 3 T13: 0.0097 T23: -0.0122
REMARK 3 L TENSOR
REMARK 3 L11: 1.7029 L22: 0.0757
REMARK 3 L33: 0.8481 L12: -0.2460
REMARK 3 L13: -0.8206 L23: -0.0181
REMARK 3 S TENSOR
REMARK 3 S11: -0.0887 S12: 0.8139 S13: 0.2296
REMARK 3 S21: -0.1748 S22: -0.0481 S23: -0.0659
REMARK 3 S31: -0.1555 S32: 0.1904 S33: 0.0389
REMARK 3 TLS GROUP : 59
REMARK 3 SELECTION: (CHAIN F AND RESID 195:246)
REMARK 3 ORIGIN FOR THE GROUP (A): 7.1365 -68.6715 -19.0656
REMARK 3 T TENSOR
REMARK 3 T11: 0.1173 T22: 0.7528
REMARK 3 T33: 0.2503 T12: -0.1664
REMARK 3 T13: -0.0037 T23: 0.0818
REMARK 3 L TENSOR
REMARK 3 L11: 2.2895 L22: 0.5473
REMARK 3 L33: 1.2567 L12: 0.0656
REMARK 3 L13: 0.2008 L23: 0.1447
REMARK 3 S TENSOR
REMARK 3 S11: -0.2716 S12: 1.0439 S13: 0.2418
REMARK 3 S21: -0.3110 S22: 0.1388 S23: 0.0853
REMARK 3 S31: -0.1025 S32: -0.0261 S33: 0.0728
REMARK 3 TLS GROUP : 60
REMARK 3 SELECTION: (CHAIN F AND RESID 247:275)
REMARK 3 ORIGIN FOR THE GROUP (A): 7.7690 -73.5395 -8.2934
REMARK 3 T TENSOR
REMARK 3 T11: 0.0837 T22: 0.3068
REMARK 3 T33: 0.1839 T12: -0.1470
REMARK 3 T13: 0.0479 T23: -0.0156
REMARK 3 L TENSOR
REMARK 3 L11: 6.0931 L22: 7.6718
REMARK 3 L33: 2.1370 L12: 0.9165
REMARK 3 L13: -0.2529 L23: -0.1665
REMARK 3 S TENSOR
REMARK 3 S11: -0.1156 S12: 0.1602 S13: -0.0088
REMARK 3 S21: 0.1287 S22: 0.0574 S23: 0.6044
REMARK 3 S31: 0.0452 S32: -0.1414 S33: 0.0253
REMARK 3
REMARK 3 NCS DETAILS
REMARK 3 NUMBER OF NCS GROUPS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 4C01 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 31-JUL-13.
REMARK 100 THE PDBE ID CODE IS EBI-57854.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : NULL
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 4.6
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : ESRF
REMARK 200 BEAMLINE : ID23-1
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.9687
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 : XDS
REMARK 200 DATA SCALING SOFTWARE : SCALA
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 124688
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.30
REMARK 200 RESOLUTION RANGE LOW (A) : 49.00
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NONE
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9
REMARK 200 DATA REDUNDANCY : 4.1
REMARK 200 R MERGE (I) : 0.14
REMARK 200 R SYM (I) : NULL
REMARK 200 FOR THE DATA SET : 143.20
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.30
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.34
REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0
REMARK 200 DATA REDUNDANCY IN SHELL : 4.3
REMARK 200 R MERGE FOR SHELL (I) : 0.66
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 FOR SHELL : 46.50
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: PHASER
REMARK 200 STARTING MODEL: PDB ENTRY 3D3N
REMARK 200
REMARK 200 REMARK: NONE
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 67
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.8
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.7 M AMMONIUM SULPHATE, 0.15 M
REMARK 280 SODIUM ACETATE, PH 4.6
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,Y,-Z
REMARK 290 3555 X+1/2,Y+1/2,Z
REMARK 290 4555 -X+1/2,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 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 122.44300
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 70.69250
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 122.44300
REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 70.69250
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: HEXAMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 22880 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 52620 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -151.2 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, F, B, E, C, 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 HIS A 277
REMARK 465 HIS A 278
REMARK 465 HIS A 279
REMARK 465 HIS A 280
REMARK 465 HIS A 281
REMARK 465 HIS A 282
REMARK 465 HIS B 277
REMARK 465 HIS B 278
REMARK 465 HIS B 279
REMARK 465 HIS B 280
REMARK 465 HIS B 281
REMARK 465 HIS B 282
REMARK 465 HIS C 277
REMARK 465 HIS C 278
REMARK 465 HIS C 279
REMARK 465 HIS C 280
REMARK 465 HIS C 281
REMARK 465 HIS C 282
REMARK 465 HIS D 277
REMARK 465 HIS D 278
REMARK 465 HIS D 279
REMARK 465 HIS D 280
REMARK 465 HIS D 281
REMARK 465 HIS D 282
REMARK 465 HIS E 277
REMARK 465 HIS E 278
REMARK 465 HIS E 279
REMARK 465 HIS E 280
REMARK 465 HIS E 281
REMARK 465 HIS E 282
REMARK 465 HIS F 277
REMARK 465 HIS F 278
REMARK 465 HIS F 279
REMARK 465 HIS F 280
REMARK 465 HIS F 281
REMARK 465 HIS F 282
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 TYR A 276 CA C O CB CG CD1 CD2 CE1
REMARK 470 TYR A 276 CE2 CZ OH
REMARK 470 TYR B 276 CA C O CB CG CD1 CD2 CE1
REMARK 470 TYR B 276 CE2 CZ OH
REMARK 470 TYR C 276 CA C O CB CG CD1 CD2 CE1
REMARK 470 TYR C 276 CE2 CZ OH
REMARK 470 TYR D 276 CA C O CB CG CD1 CD2 CE1
REMARK 470 TYR D 276 CE2 CZ OH
REMARK 470 TYR E 276 CA C O CB CG CD1 CD2 CE1
REMARK 470 TYR E 276 CE2 CZ OH
REMARK 470 TYR F 276 CA C O CB CG CD1 CD2 CE1 CE2 CZ OH
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 ND1 HIS A 139 OD2 ASP E 78 2.19
REMARK 500 OD2 ASP B 78 ND1 HIS C 139 2.11
REMARK 500 NH1 ARG C 184 O HOH C 2141 2.17
REMARK 500 O PRO E 188 O HOH E 2116 2.12
REMARK 500 ND2 ASN E 208 O HOH E 2103 2.15
REMARK 500 O VAL E 213 O HOH E 2121 2.06
REMARK 500 O ALA E 215 O HOH E 2122 2.17
REMARK 500 OH TYR F 138 NH2 ARG F 178 2.18
REMARK 500 O ASP F 176 O HOH F 2112 1.99
REMARK 500 O ARG F 178 O HOH F 2114 2.08
REMARK 500 O ALA F 181 O HOH F 2116 2.05
REMARK 500 O ALA F 182 O HOH F 2084 2.11
REMARK 500 ND2 ASN F 208 O HOH F 2103 2.08
REMARK 500 O ALA F 215 O HOH F 2125 2.14
REMARK 500 O HOH A 2071 O HOH A 2138 2.15
REMARK 500 O HOH A 2123 O HOH A 2143 2.15
REMARK 500 O HOH A 2174 O HOH A 2175 2.04
REMARK 500 O HOH B 2050 O HOH B 2110 2.11
REMARK 500 O HOH B 2085 O HOH B 2149 2.17
REMARK 500 O HOH B 2113 O HOH B 2115 2.10
REMARK 500 O HOH B 2150 O HOH B 2175 2.07
REMARK 500 O HOH B 2164 O HOH B 2165 2.03
REMARK 500 O HOH C 2035 O HOH C 2135 2.15
REMARK 500 O HOH C 2167 O HOH C 2172 2.15
REMARK 500 O HOH C 2173 O HOH C 2174 2.15
REMARK 500 O HOH E 2067 O HOH E 2134 2.10
REMARK 500 O HOH E 2082 O HOH E 2084 2.08
REMARK 500 O HOH F 2041 O HOH F 2095 2.13
REMARK 500 O HOH F 2132 O HOH F 2154 2.05
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 THR A 10 35.84 -90.83
REMARK 500 GLU A 53 -100.36 -109.24
REMARK 500 SER A 116 -123.19 56.33
REMARK 500 HIS A 139 34.00 70.17
REMARK 500 HIS A 142 -3.16 77.46
REMARK 500 TYR A 154 53.81 37.98
REMARK 500 ALA A 161 34.65 -97.87
REMARK 500 THR A 174 147.97 -173.79
REMARK 500 ARG A 178 3.89 -68.89
REMARK 500 LEU A 179 40.79 -153.30
REMARK 500 GLN A 218 13.21 -57.32
REMARK 500 ALA A 236 -113.32 48.86
REMARK 500 ARG B 6 141.67 -174.64
REMARK 500 THR B 10 34.79 -88.22
REMARK 500 GLU B 53 -103.42 -107.66
REMARK 500 SER B 116 -124.77 50.28
REMARK 500 HIS B 142 -3.63 77.78
REMARK 500 TYR B 154 52.02 39.53
REMARK 500 ALA B 161 46.18 -90.05
REMARK 500 THR B 174 139.57 -171.34
REMARK 500 THR B 175 46.32 -97.77
REMARK 500 THR B 200 30.25 -84.06
REMARK 500 ALA B 236 -112.47 56.03
REMARK 500 ARG C 6 148.07 -173.20
REMARK 500 GLU C 53 -100.53 -109.84
REMARK 500 SER C 116 -121.88 50.25
REMARK 500 HIS C 139 40.45 74.32
REMARK 500 HIS C 142 -7.14 78.40
REMARK 500 TYR C 154 51.58 38.23
REMARK 500 THR C 165 -75.96 -55.47
REMARK 500 THR C 174 139.21 -172.76
REMARK 500 THR C 175 43.55 -98.39
REMARK 500 ASP C 201 98.74 -69.25
REMARK 500 PRO C 205 131.40 -35.94
REMARK 500 ALA C 236 -113.74 55.36
REMARK 500 GLU D 53 -105.35 -108.84
REMARK 500 SER D 116 -121.23 52.45
REMARK 500 HIS D 139 30.64 74.59
REMARK 500 HIS D 142 -4.84 80.87
REMARK 500 TYR D 154 52.65 37.26
REMARK 500 ALA D 161 31.70 -88.30
REMARK 500 THR D 165 -84.86 -56.16
REMARK 500 THR D 174 139.63 -172.70
REMARK 500 PRO D 188 -9.10 -53.61
REMARK 500 GLN D 218 12.30 -64.44
REMARK 500 ALA D 236 -113.57 54.76
REMARK 500 LYS D 249 -7.38 -58.91
REMARK 500 ASN D 252 97.91 -164.90
REMARK 500 ARG E 6 139.47 -176.25
REMARK 500 GLU E 53 -104.20 -110.93
REMARK 500
REMARK 500 THIS ENTRY HAS 69 RAMACHANDRAN OUTLIERS.
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 ACT A1276
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT B1276
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT C1276
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT D1276
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT E1276
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT F1276
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 E1277
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C1277
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 E1278
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B1277
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1277
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 D1277
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 D1278
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C1278
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE QY9 E1279
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE QY9 B1278
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE QY9 F1277
REMARK 800
REMARK 800 SITE_IDENTIFIER: BC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE QY9 C1279
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE QY9 A1278
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CCN B1279
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CCN F1278
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CCN F1279
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CCN D1279
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CCN E1280
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC7
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CCN A1279
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC8
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CCN C1280
REMARK 800
REMARK 800 SITE_IDENTIFIER: CC9
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CCN D1280
REMARK 800
REMARK 800 SITE_IDENTIFIER: DC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CCN F1280
REMARK 800
REMARK 800 SITE_IDENTIFIER: DC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CCN A1280
REMARK 800
REMARK 800 SITE_IDENTIFIER: DC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CCN A1281
REMARK 800
REMARK 800 SITE_IDENTIFIER: DC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CCN B1280
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 4BZW RELATED DB: PDB
REMARK 900 COMPLETE CRYSTAL STRUCTURE OF THE CARBOXYLESTERASE CEST-
REMARK 900 2923 (LP_2923) FROM LACTOBACILLUS PLANTARUM WCFS1
REMARK 900 RELATED ID: 4BZZ RELATED DB: PDB
REMARK 900 COMPLETE CRYSTAL STRUCTURE OF CARBOXYLESTERASE CEST-2923
REMARK 900 FROM LACTOBACILLUS PLANTARUM WCFS1
DBREF 4C01 A 1 276 UNP F9US10 F9US10_LACPL 1 276
DBREF 4C01 B 1 276 UNP F9US10 F9US10_LACPL 1 276
DBREF 4C01 C 1 276 UNP F9US10 F9US10_LACPL 1 276
DBREF 4C01 D 1 276 UNP F9US10 F9US10_LACPL 1 276
DBREF 4C01 E 1 276 UNP F9US10 F9US10_LACPL 1 276
DBREF 4C01 F 1 276 UNP F9US10 F9US10_LACPL 1 276
SEQADV 4C01 HIS A 277 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS A 278 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS A 279 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS A 280 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS A 281 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS A 282 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS B 277 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS B 278 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS B 279 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS B 280 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS B 281 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS B 282 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS C 277 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS C 278 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS C 279 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS C 280 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS C 281 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS C 282 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS D 277 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS D 278 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS D 279 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS D 280 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS D 281 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS D 282 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS E 277 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS E 278 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS E 279 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS E 280 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS E 281 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS E 282 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS F 277 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS F 278 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS F 279 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS F 280 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS F 281 UNP F9US10 EXPRESSION TAG
SEQADV 4C01 HIS F 282 UNP F9US10 EXPRESSION TAG
SEQRES 1 A 282 MET GLN VAL GLU GLN ARG THR LEU ASN THR ALA ALA HIS
SEQRES 2 A 282 PRO PHE GLN ILE THR ALA TYR TRP LEU ASP GLN ILE SER
SEQRES 3 A 282 ASP PHE GLU THR ALA VAL ASP TYR PRO ILE MET ILE ILE
SEQRES 4 A 282 CYS PRO GLY GLY GLY PHE THR TYR HIS SER GLY ARG GLU
SEQRES 5 A 282 GLU ALA PRO ILE ALA THR ARG MET MET ALA ALA GLY MET
SEQRES 6 A 282 HIS THR VAL VAL LEU ASN TYR GLN LEU ILE VAL GLY ASP
SEQRES 7 A 282 GLN SER VAL TYR PRO TRP ALA LEU GLN GLN LEU GLY ALA
SEQRES 8 A 282 THR ILE ASP TRP ILE THR THR GLN ALA SER ALA HIS HIS
SEQRES 9 A 282 VAL ASP CYS GLN ARG ILE ILE LEU ALA GLY PHE SER ALA
SEQRES 10 A 282 GLY GLY HIS VAL VAL ALA THR TYR ASN GLY VAL ALA THR
SEQRES 11 A 282 GLN PRO GLU LEU ARG THR ARG TYR HIS LEU ASP HIS TYR
SEQRES 12 A 282 GLN GLY GLN HIS ALA ALA ILE ILE LEU GLY TYR PRO VAL
SEQRES 13 A 282 ILE ASP LEU THR ALA GLY PHE PRO THR THR SER ALA ALA
SEQRES 14 A 282 ARG ASN GLN ILE THR THR ASP ALA ARG LEU TRP ALA ALA
SEQRES 15 A 282 GLN ARG LEU VAL THR PRO ALA SER LYS PRO ALA PHE VAL
SEQRES 16 A 282 TRP GLN THR ALA THR ASP GLU SER VAL PRO PRO ILE ASN
SEQRES 17 A 282 SER LEU LYS TYR VAL GLN ALA MET LEU GLN HIS GLN VAL
SEQRES 18 A 282 ALA THR ALA TYR HIS LEU PHE GLY SER GLY ILE HIS GLY
SEQRES 19 A 282 LEU ALA LEU ALA ASN HIS VAL THR GLN LYS PRO GLY LYS
SEQRES 20 A 282 ASP LYS TYR LEU ASN ASP GLN ALA ALA ILE TRP PRO GLN
SEQRES 21 A 282 LEU ALA LEU ARG TRP LEU GLN GLU GLN GLY LEU LEU ALA
SEQRES 22 A 282 GLY ASN TYR HIS HIS HIS HIS HIS HIS
SEQRES 1 B 282 MET GLN VAL GLU GLN ARG THR LEU ASN THR ALA ALA HIS
SEQRES 2 B 282 PRO PHE GLN ILE THR ALA TYR TRP LEU ASP GLN ILE SER
SEQRES 3 B 282 ASP PHE GLU THR ALA VAL ASP TYR PRO ILE MET ILE ILE
SEQRES 4 B 282 CYS PRO GLY GLY GLY PHE THR TYR HIS SER GLY ARG GLU
SEQRES 5 B 282 GLU ALA PRO ILE ALA THR ARG MET MET ALA ALA GLY MET
SEQRES 6 B 282 HIS THR VAL VAL LEU ASN TYR GLN LEU ILE VAL GLY ASP
SEQRES 7 B 282 GLN SER VAL TYR PRO TRP ALA LEU GLN GLN LEU GLY ALA
SEQRES 8 B 282 THR ILE ASP TRP ILE THR THR GLN ALA SER ALA HIS HIS
SEQRES 9 B 282 VAL ASP CYS GLN ARG ILE ILE LEU ALA GLY PHE SER ALA
SEQRES 10 B 282 GLY GLY HIS VAL VAL ALA THR TYR ASN GLY VAL ALA THR
SEQRES 11 B 282 GLN PRO GLU LEU ARG THR ARG TYR HIS LEU ASP HIS TYR
SEQRES 12 B 282 GLN GLY GLN HIS ALA ALA ILE ILE LEU GLY TYR PRO VAL
SEQRES 13 B 282 ILE ASP LEU THR ALA GLY PHE PRO THR THR SER ALA ALA
SEQRES 14 B 282 ARG ASN GLN ILE THR THR ASP ALA ARG LEU TRP ALA ALA
SEQRES 15 B 282 GLN ARG LEU VAL THR PRO ALA SER LYS PRO ALA PHE VAL
SEQRES 16 B 282 TRP GLN THR ALA THR ASP GLU SER VAL PRO PRO ILE ASN
SEQRES 17 B 282 SER LEU LYS TYR VAL GLN ALA MET LEU GLN HIS GLN VAL
SEQRES 18 B 282 ALA THR ALA TYR HIS LEU PHE GLY SER GLY ILE HIS GLY
SEQRES 19 B 282 LEU ALA LEU ALA ASN HIS VAL THR GLN LYS PRO GLY LYS
SEQRES 20 B 282 ASP LYS TYR LEU ASN ASP GLN ALA ALA ILE TRP PRO GLN
SEQRES 21 B 282 LEU ALA LEU ARG TRP LEU GLN GLU GLN GLY LEU LEU ALA
SEQRES 22 B 282 GLY ASN TYR HIS HIS HIS HIS HIS HIS
SEQRES 1 C 282 MET GLN VAL GLU GLN ARG THR LEU ASN THR ALA ALA HIS
SEQRES 2 C 282 PRO PHE GLN ILE THR ALA TYR TRP LEU ASP GLN ILE SER
SEQRES 3 C 282 ASP PHE GLU THR ALA VAL ASP TYR PRO ILE MET ILE ILE
SEQRES 4 C 282 CYS PRO GLY GLY GLY PHE THR TYR HIS SER GLY ARG GLU
SEQRES 5 C 282 GLU ALA PRO ILE ALA THR ARG MET MET ALA ALA GLY MET
SEQRES 6 C 282 HIS THR VAL VAL LEU ASN TYR GLN LEU ILE VAL GLY ASP
SEQRES 7 C 282 GLN SER VAL TYR PRO TRP ALA LEU GLN GLN LEU GLY ALA
SEQRES 8 C 282 THR ILE ASP TRP ILE THR THR GLN ALA SER ALA HIS HIS
SEQRES 9 C 282 VAL ASP CYS GLN ARG ILE ILE LEU ALA GLY PHE SER ALA
SEQRES 10 C 282 GLY GLY HIS VAL VAL ALA THR TYR ASN GLY VAL ALA THR
SEQRES 11 C 282 GLN PRO GLU LEU ARG THR ARG TYR HIS LEU ASP HIS TYR
SEQRES 12 C 282 GLN GLY GLN HIS ALA ALA ILE ILE LEU GLY TYR PRO VAL
SEQRES 13 C 282 ILE ASP LEU THR ALA GLY PHE PRO THR THR SER ALA ALA
SEQRES 14 C 282 ARG ASN GLN ILE THR THR ASP ALA ARG LEU TRP ALA ALA
SEQRES 15 C 282 GLN ARG LEU VAL THR PRO ALA SER LYS PRO ALA PHE VAL
SEQRES 16 C 282 TRP GLN THR ALA THR ASP GLU SER VAL PRO PRO ILE ASN
SEQRES 17 C 282 SER LEU LYS TYR VAL GLN ALA MET LEU GLN HIS GLN VAL
SEQRES 18 C 282 ALA THR ALA TYR HIS LEU PHE GLY SER GLY ILE HIS GLY
SEQRES 19 C 282 LEU ALA LEU ALA ASN HIS VAL THR GLN LYS PRO GLY LYS
SEQRES 20 C 282 ASP LYS TYR LEU ASN ASP GLN ALA ALA ILE TRP PRO GLN
SEQRES 21 C 282 LEU ALA LEU ARG TRP LEU GLN GLU GLN GLY LEU LEU ALA
SEQRES 22 C 282 GLY ASN TYR HIS HIS HIS HIS HIS HIS
SEQRES 1 D 282 MET GLN VAL GLU GLN ARG THR LEU ASN THR ALA ALA HIS
SEQRES 2 D 282 PRO PHE GLN ILE THR ALA TYR TRP LEU ASP GLN ILE SER
SEQRES 3 D 282 ASP PHE GLU THR ALA VAL ASP TYR PRO ILE MET ILE ILE
SEQRES 4 D 282 CYS PRO GLY GLY GLY PHE THR TYR HIS SER GLY ARG GLU
SEQRES 5 D 282 GLU ALA PRO ILE ALA THR ARG MET MET ALA ALA GLY MET
SEQRES 6 D 282 HIS THR VAL VAL LEU ASN TYR GLN LEU ILE VAL GLY ASP
SEQRES 7 D 282 GLN SER VAL TYR PRO TRP ALA LEU GLN GLN LEU GLY ALA
SEQRES 8 D 282 THR ILE ASP TRP ILE THR THR GLN ALA SER ALA HIS HIS
SEQRES 9 D 282 VAL ASP CYS GLN ARG ILE ILE LEU ALA GLY PHE SER ALA
SEQRES 10 D 282 GLY GLY HIS VAL VAL ALA THR TYR ASN GLY VAL ALA THR
SEQRES 11 D 282 GLN PRO GLU LEU ARG THR ARG TYR HIS LEU ASP HIS TYR
SEQRES 12 D 282 GLN GLY GLN HIS ALA ALA ILE ILE LEU GLY TYR PRO VAL
SEQRES 13 D 282 ILE ASP LEU THR ALA GLY PHE PRO THR THR SER ALA ALA
SEQRES 14 D 282 ARG ASN GLN ILE THR THR ASP ALA ARG LEU TRP ALA ALA
SEQRES 15 D 282 GLN ARG LEU VAL THR PRO ALA SER LYS PRO ALA PHE VAL
SEQRES 16 D 282 TRP GLN THR ALA THR ASP GLU SER VAL PRO PRO ILE ASN
SEQRES 17 D 282 SER LEU LYS TYR VAL GLN ALA MET LEU GLN HIS GLN VAL
SEQRES 18 D 282 ALA THR ALA TYR HIS LEU PHE GLY SER GLY ILE HIS GLY
SEQRES 19 D 282 LEU ALA LEU ALA ASN HIS VAL THR GLN LYS PRO GLY LYS
SEQRES 20 D 282 ASP LYS TYR LEU ASN ASP GLN ALA ALA ILE TRP PRO GLN
SEQRES 21 D 282 LEU ALA LEU ARG TRP LEU GLN GLU GLN GLY LEU LEU ALA
SEQRES 22 D 282 GLY ASN TYR HIS HIS HIS HIS HIS HIS
SEQRES 1 E 282 MET GLN VAL GLU GLN ARG THR LEU ASN THR ALA ALA HIS
SEQRES 2 E 282 PRO PHE GLN ILE THR ALA TYR TRP LEU ASP GLN ILE SER
SEQRES 3 E 282 ASP PHE GLU THR ALA VAL ASP TYR PRO ILE MET ILE ILE
SEQRES 4 E 282 CYS PRO GLY GLY GLY PHE THR TYR HIS SER GLY ARG GLU
SEQRES 5 E 282 GLU ALA PRO ILE ALA THR ARG MET MET ALA ALA GLY MET
SEQRES 6 E 282 HIS THR VAL VAL LEU ASN TYR GLN LEU ILE VAL GLY ASP
SEQRES 7 E 282 GLN SER VAL TYR PRO TRP ALA LEU GLN GLN LEU GLY ALA
SEQRES 8 E 282 THR ILE ASP TRP ILE THR THR GLN ALA SER ALA HIS HIS
SEQRES 9 E 282 VAL ASP CYS GLN ARG ILE ILE LEU ALA GLY PHE SER ALA
SEQRES 10 E 282 GLY GLY HIS VAL VAL ALA THR TYR ASN GLY VAL ALA THR
SEQRES 11 E 282 GLN PRO GLU LEU ARG THR ARG TYR HIS LEU ASP HIS TYR
SEQRES 12 E 282 GLN GLY GLN HIS ALA ALA ILE ILE LEU GLY TYR PRO VAL
SEQRES 13 E 282 ILE ASP LEU THR ALA GLY PHE PRO THR THR SER ALA ALA
SEQRES 14 E 282 ARG ASN GLN ILE THR THR ASP ALA ARG LEU TRP ALA ALA
SEQRES 15 E 282 GLN ARG LEU VAL THR PRO ALA SER LYS PRO ALA PHE VAL
SEQRES 16 E 282 TRP GLN THR ALA THR ASP GLU SER VAL PRO PRO ILE ASN
SEQRES 17 E 282 SER LEU LYS TYR VAL GLN ALA MET LEU GLN HIS GLN VAL
SEQRES 18 E 282 ALA THR ALA TYR HIS LEU PHE GLY SER GLY ILE HIS GLY
SEQRES 19 E 282 LEU ALA LEU ALA ASN HIS VAL THR GLN LYS PRO GLY LYS
SEQRES 20 E 282 ASP LYS TYR LEU ASN ASP GLN ALA ALA ILE TRP PRO GLN
SEQRES 21 E 282 LEU ALA LEU ARG TRP LEU GLN GLU GLN GLY LEU LEU ALA
SEQRES 22 E 282 GLY ASN TYR HIS HIS HIS HIS HIS HIS
SEQRES 1 F 282 MET GLN VAL GLU GLN ARG THR LEU ASN THR ALA ALA HIS
SEQRES 2 F 282 PRO PHE GLN ILE THR ALA TYR TRP LEU ASP GLN ILE SER
SEQRES 3 F 282 ASP PHE GLU THR ALA VAL ASP TYR PRO ILE MET ILE ILE
SEQRES 4 F 282 CYS PRO GLY GLY GLY PHE THR TYR HIS SER GLY ARG GLU
SEQRES 5 F 282 GLU ALA PRO ILE ALA THR ARG MET MET ALA ALA GLY MET
SEQRES 6 F 282 HIS THR VAL VAL LEU ASN TYR GLN LEU ILE VAL GLY ASP
SEQRES 7 F 282 GLN SER VAL TYR PRO TRP ALA LEU GLN GLN LEU GLY ALA
SEQRES 8 F 282 THR ILE ASP TRP ILE THR THR GLN ALA SER ALA HIS HIS
SEQRES 9 F 282 VAL ASP CYS GLN ARG ILE ILE LEU ALA GLY PHE SER ALA
SEQRES 10 F 282 GLY GLY HIS VAL VAL ALA THR TYR ASN GLY VAL ALA THR
SEQRES 11 F 282 GLN PRO GLU LEU ARG THR ARG TYR HIS LEU ASP HIS TYR
SEQRES 12 F 282 GLN GLY GLN HIS ALA ALA ILE ILE LEU GLY TYR PRO VAL
SEQRES 13 F 282 ILE ASP LEU THR ALA GLY PHE PRO THR THR SER ALA ALA
SEQRES 14 F 282 ARG ASN GLN ILE THR THR ASP ALA ARG LEU TRP ALA ALA
SEQRES 15 F 282 GLN ARG LEU VAL THR PRO ALA SER LYS PRO ALA PHE VAL
SEQRES 16 F 282 TRP GLN THR ALA THR ASP GLU SER VAL PRO PRO ILE ASN
SEQRES 17 F 282 SER LEU LYS TYR VAL GLN ALA MET LEU GLN HIS GLN VAL
SEQRES 18 F 282 ALA THR ALA TYR HIS LEU PHE GLY SER GLY ILE HIS GLY
SEQRES 19 F 282 LEU ALA LEU ALA ASN HIS VAL THR GLN LYS PRO GLY LYS
SEQRES 20 F 282 ASP LYS TYR LEU ASN ASP GLN ALA ALA ILE TRP PRO GLN
SEQRES 21 F 282 LEU ALA LEU ARG TRP LEU GLN GLU GLN GLY LEU LEU ALA
SEQRES 22 F 282 GLY ASN TYR HIS HIS HIS HIS HIS HIS
HET ACT A1276 4
HET ACT B1276 4
HET ACT C1276 4
HET ACT D1276 4
HET ACT E1276 4
HET ACT F1276 4
HET SO4 E1277 5
HET SO4 C1277 5
HET SO4 E1278 5
HET SO4 B1277 5
HET SO4 A1277 5
HET SO4 D1277 5
HET SO4 D1278 5
HET SO4 C1278 5
HET QY9 E1279 10
HET QY9 B1278 10
HET QY9 F1277 10
HET QY9 C1279 10
HET QY9 A1278 10
HET CCN B1279 3
HET CCN F1278 3
HET CCN F1279 3
HET CCN D1279 3
HET CCN E1280 3
HET CCN A1279 3
HET CCN C1280 3
HET CCN D1280 3
HET CCN F1280 3
HET CCN A1280 3
HET CCN A1281 3
HET CCN B1280 3
HETNAM QY9 PHENYL ACETATE
HETNAM SO4 SULFATE ION
HETNAM CCN ACETONITRILE
HETNAM ACT ACETATE ION
FORMUL 2 QY9 5(C8 H8 O2)
FORMUL 3 SO4 8(O4 S 2-)
FORMUL 4 CCN 12(C2 H3 N)
FORMUL 5 ACT 6(C2 H3 O2 1-)
FORMUL 6 HOH *1014(H2 O)
HELIX 1 1 SER A 49 GLU A 52 5 4
HELIX 2 2 GLU A 53 ALA A 63 1 11
HELIX 3 3 PRO A 83 HIS A 104 1 22
HELIX 4 4 ALA A 117 ALA A 129 1 13
HELIX 5 5 GLN A 131 TYR A 138 1 8
HELIX 6 6 THR A 166 THR A 174 1 9
HELIX 7 7 ASP A 176 TRP A 180 5 5
HELIX 8 8 ALA A 182 LEU A 185 5 4
HELIX 9 9 PRO A 206 GLN A 218 1 13
HELIX 10 10 LYS A 247 LEU A 251 5 5
HELIX 11 11 GLN A 254 ALA A 256 5 3
HELIX 12 12 ILE A 257 GLN A 269 1 13
HELIX 13 13 SER B 49 GLU B 52 5 4
HELIX 14 14 GLU B 53 ALA B 62 1 10
HELIX 15 15 PRO B 83 HIS B 104 1 22
HELIX 16 16 ALA B 117 ALA B 129 1 13
HELIX 17 17 GLN B 131 TYR B 138 1 8
HELIX 18 18 THR B 166 THR B 174 1 9
HELIX 19 19 ASP B 176 TRP B 180 5 5
HELIX 20 20 PRO B 206 GLN B 218 1 13
HELIX 21 21 LYS B 247 LEU B 251 5 5
HELIX 22 22 GLN B 254 ALA B 256 5 3
HELIX 23 23 ILE B 257 GLN B 269 1 13
HELIX 24 24 SER C 49 GLU C 52 5 4
HELIX 25 25 GLU C 53 ALA C 62 1 10
HELIX 26 26 PRO C 83 HIS C 104 1 22
HELIX 27 27 ALA C 117 ALA C 129 1 13
HELIX 28 28 GLN C 131 TYR C 138 1 8
HELIX 29 29 THR C 166 THR C 174 1 9
HELIX 30 30 ASP C 176 TRP C 180 5 5
HELIX 31 31 ALA C 182 VAL C 186 5 5
HELIX 32 32 PRO C 206 HIS C 219 1 14
HELIX 33 33 LYS C 247 LEU C 251 5 5
HELIX 34 34 GLN C 254 ALA C 256 5 3
HELIX 35 35 ILE C 257 GLN C 269 1 13
HELIX 36 36 SER D 49 GLU D 52 5 4
HELIX 37 37 GLU D 53 ALA D 62 1 10
HELIX 38 38 PRO D 83 HIS D 104 1 22
HELIX 39 39 SER D 116 ALA D 129 1 14
HELIX 40 40 GLN D 131 TYR D 138 1 8
HELIX 41 41 THR D 166 THR D 174 1 9
HELIX 42 42 ASP D 176 TRP D 180 5 5
HELIX 43 43 PRO D 206 GLN D 218 1 13
HELIX 44 44 LYS D 247 LEU D 251 5 5
HELIX 45 45 GLN D 254 ALA D 256 5 3
HELIX 46 46 ILE D 257 GLN D 269 1 13
HELIX 47 47 SER E 49 GLU E 52 5 4
HELIX 48 48 GLU E 53 ALA E 62 1 10
HELIX 49 49 PRO E 83 HIS E 104 1 22
HELIX 50 50 ALA E 117 ALA E 129 1 13
HELIX 51 51 GLN E 131 TYR E 138 1 8
HELIX 52 52 THR E 166 THR E 174 1 9
HELIX 53 53 ASP E 176 TRP E 180 5 5
HELIX 54 54 PRO E 206 GLN E 218 1 13
HELIX 55 55 LYS E 247 LEU E 251 5 5
HELIX 56 56 GLN E 254 ALA E 256 5 3
HELIX 57 57 ILE E 257 GLN E 269 1 13
HELIX 58 58 SER F 49 GLU F 52 5 4
HELIX 59 59 GLU F 53 ALA F 63 1 11
HELIX 60 60 PRO F 83 HIS F 104 1 22
HELIX 61 61 ALA F 117 ALA F 129 1 13
HELIX 62 62 GLN F 131 HIS F 139 1 9
HELIX 63 63 THR F 166 THR F 174 1 9
HELIX 64 64 ASP F 176 TRP F 180 5 5
HELIX 65 65 ALA F 182 VAL F 186 5 5
HELIX 66 66 PRO F 206 GLN F 218 1 13
HELIX 67 67 LYS F 247 LEU F 251 5 5
HELIX 68 68 GLN F 254 ALA F 256 5 3
HELIX 69 69 ILE F 257 GLN F 269 1 13
SHEET 1 AA 8 GLN A 2 LEU A 8 0
SHEET 2 AA 8 PHE A 15 TRP A 21 -1 O PHE A 15 N LEU A 8
SHEET 3 AA 8 HIS A 66 LEU A 70 -1 O THR A 67 N TYR A 20
SHEET 4 AA 8 TYR A 34 CYS A 40 1 O PRO A 35 N HIS A 66
SHEET 5 AA 8 VAL A 105 PHE A 115 1 N ASP A 106 O TYR A 34
SHEET 6 AA 8 ALA A 149 GLY A 153 1 O ALA A 149 N LEU A 112
SHEET 7 AA 8 ALA A 193 THR A 198 1 O PHE A 194 N LEU A 152
SHEET 8 AA 8 THR A 223 PHE A 228 1 O ALA A 224 N VAL A 195
SHEET 1 BA 8 GLN B 2 LEU B 8 0
SHEET 2 BA 8 PHE B 15 TRP B 21 -1 O PHE B 15 N LEU B 8
SHEET 3 BA 8 HIS B 66 LEU B 70 -1 O THR B 67 N TYR B 20
SHEET 4 BA 8 TYR B 34 CYS B 40 1 O PRO B 35 N HIS B 66
SHEET 5 BA 8 VAL B 105 PHE B 115 1 N ASP B 106 O TYR B 34
SHEET 6 BA 8 ALA B 149 GLY B 153 1 O ALA B 149 N LEU B 112
SHEET 7 BA 8 ALA B 193 THR B 198 1 O PHE B 194 N LEU B 152
SHEET 8 BA 8 THR B 223 PHE B 228 1 O ALA B 224 N VAL B 195
SHEET 1 CA 8 GLN C 2 LEU C 8 0
SHEET 2 CA 8 PHE C 15 TRP C 21 -1 O PHE C 15 N LEU C 8
SHEET 3 CA 8 HIS C 66 LEU C 70 -1 O THR C 67 N TYR C 20
SHEET 4 CA 8 TYR C 34 CYS C 40 1 O PRO C 35 N HIS C 66
SHEET 5 CA 8 VAL C 105 PHE C 115 1 N ASP C 106 O TYR C 34
SHEET 6 CA 8 ALA C 149 GLY C 153 1 O ALA C 149 N LEU C 112
SHEET 7 CA 8 ALA C 193 THR C 198 1 O PHE C 194 N LEU C 152
SHEET 8 CA 8 THR C 223 PHE C 228 1 O ALA C 224 N VAL C 195
SHEET 1 DA 8 GLN D 2 LEU D 8 0
SHEET 2 DA 8 PHE D 15 TRP D 21 -1 O PHE D 15 N LEU D 8
SHEET 3 DA 8 HIS D 66 LEU D 70 -1 O THR D 67 N TYR D 20
SHEET 4 DA 8 TYR D 34 CYS D 40 1 O PRO D 35 N HIS D 66
SHEET 5 DA 8 VAL D 105 PHE D 115 1 N ASP D 106 O TYR D 34
SHEET 6 DA 8 ALA D 149 GLY D 153 1 O ALA D 149 N LEU D 112
SHEET 7 DA 8 ALA D 193 THR D 198 1 O PHE D 194 N LEU D 152
SHEET 8 DA 8 THR D 223 PHE D 228 1 O ALA D 224 N VAL D 195
SHEET 1 EA 8 GLN E 2 LEU E 8 0
SHEET 2 EA 8 PHE E 15 TRP E 21 -1 O PHE E 15 N LEU E 8
SHEET 3 EA 8 HIS E 66 LEU E 70 -1 O THR E 67 N TYR E 20
SHEET 4 EA 8 TYR E 34 CYS E 40 1 O PRO E 35 N HIS E 66
SHEET 5 EA 8 VAL E 105 PHE E 115 1 N ASP E 106 O TYR E 34
SHEET 6 EA 8 ALA E 149 GLY E 153 1 O ALA E 149 N LEU E 112
SHEET 7 EA 8 ALA E 193 THR E 198 1 O PHE E 194 N LEU E 152
SHEET 8 EA 8 THR E 223 PHE E 228 1 O ALA E 224 N VAL E 195
SHEET 1 FA 8 GLN F 2 LEU F 8 0
SHEET 2 FA 8 PHE F 15 TRP F 21 -1 O PHE F 15 N LEU F 8
SHEET 3 FA 8 HIS F 66 LEU F 70 -1 O THR F 67 N TYR F 20
SHEET 4 FA 8 TYR F 34 CYS F 40 1 O PRO F 35 N HIS F 66
SHEET 5 FA 8 VAL F 105 PHE F 115 1 N ASP F 106 O TYR F 34
SHEET 6 FA 8 ALA F 149 GLY F 153 1 O ALA F 149 N LEU F 112
SHEET 7 FA 8 ALA F 193 THR F 198 1 O PHE F 194 N LEU F 152
SHEET 8 FA 8 THR F 223 PHE F 228 1 O ALA F 224 N VAL F 195
CISPEP 1 TYR A 82 PRO A 83 0 0.79
CISPEP 2 PHE A 163 PRO A 164 0 -0.40
CISPEP 3 TYR B 82 PRO B 83 0 2.38
CISPEP 4 PHE B 163 PRO B 164 0 1.96
CISPEP 5 TYR C 82 PRO C 83 0 0.45
CISPEP 6 PHE C 163 PRO C 164 0 -1.23
CISPEP 7 TYR D 82 PRO D 83 0 2.42
CISPEP 8 PHE D 163 PRO D 164 0 -1.97
CISPEP 9 TYR E 82 PRO E 83 0 1.12
CISPEP 10 PHE E 163 PRO E 164 0 0.41
CISPEP 11 TYR F 82 PRO F 83 0 1.12
CISPEP 12 PHE F 163 PRO F 164 0 -0.29
SITE 1 AC1 5 GLY A 43 GLY A 44 SER A 116 ALA A 117
SITE 2 AC1 5 HOH A2151
SITE 1 AC2 7 GLY B 43 GLY B 44 SER B 116 ALA B 117
SITE 2 AC2 7 HIS B 233 HOH B2064 HOH B2111
SITE 1 AC3 7 GLY C 42 GLY C 43 GLY C 44 SER C 116
SITE 2 AC3 7 ALA C 117 HOH C2058 HOH C2143
SITE 1 AC4 5 GLY D 43 GLY D 44 SER D 116 ALA D 117
SITE 2 AC4 5 HOH D2111
SITE 1 AC5 6 GLY E 43 GLY E 44 SER E 116 HIS E 233
SITE 2 AC5 6 HOH E2046 HOH E2081
SITE 1 AC6 6 GLY F 43 GLY F 44 SER F 116 ALA F 117
SITE 2 AC6 6 HOH F2044 HOH F2083
SITE 1 AC7 6 THR A 7 THR D 7 HOH D2008 THR E 7
SITE 2 AC7 6 HOH E2012 HOH E2014
SITE 1 AC8 6 THR B 7 HOH B2013 HOH B2016 THR C 7
SITE 2 AC8 6 HOH C2010 THR F 7
SITE 1 AC9 4 GLU B 29 LYS E 244 LYS E 247 TYR E 250
SITE 1 BC1 4 LYS B 244 LYS B 247 LYS B 249 TYR B 250
SITE 1 BC2 3 LYS A 244 LYS A 247 TYR A 250
SITE 1 BC3 4 LYS D 244 LYS D 247 LYS D 249 TYR D 250
SITE 1 BC4 1 ARG D 109
SITE 1 BC5 2 ARG C 109 HOH C2188
SITE 1 BC6 8 GLN D 5 GLN D 16 ASN D 71 CCN D1279
SITE 2 BC6 8 HOH D2049 ARG E 6 THR E 98 GLN E 99
SITE 1 BC7 8 GLN B 5 GLN B 16 ASN B 71 CCN B1280
SITE 2 BC7 8 HOH B2030 HOH B2182 THR C 98 GLN C 99
SITE 1 BC8 7 ARG B 6 THR B 98 GLN B 99 GLN F 5
SITE 2 BC8 7 GLN F 16 ASN F 71 CCN F1279
SITE 1 BC9 7 GLN C 5 GLN C 16 HIS C 48 GLU C 53
SITE 2 BC9 7 ASN C 71 HOH C2027 ARG F 6
SITE 1 CC1 6 ARG A 6 TRP A 95 THR A 98 GLN A 99
SITE 2 CC1 6 GLN E 5 GLN E 16
SITE 1 CC2 5 ASP B 201 GLU B 202 SER B 203 ILE B 232
SITE 2 CC2 5 HIS B 233
SITE 1 CC3 4 ASP F 201 GLU F 202 SER F 203 HIS F 233
SITE 1 CC4 5 TYR F 47 HIS F 48 ASN F 71 QY9 F1277
SITE 2 CC4 5 HOH F2158
SITE 1 CC5 5 TYR D 47 HIS D 48 ASN D 71 QY9 E1279
SITE 2 CC5 5 HOH E2071
SITE 1 CC6 4 ASP E 201 GLU E 202 SER E 203 HIS E 233
SITE 1 CC7 4 ASP A 201 GLU A 202 SER A 203 HIS A 233
SITE 1 CC8 3 GLU C 202 SER C 203 HIS C 233
SITE 1 CC9 4 ASP D 201 GLU D 202 SER D 203 HIS D 233
SITE 1 DC1 4 ARG B 6 ASN B 9 GLN F 16 ASN F 71
SITE 1 DC2 1 GLN A 5
SITE 1 DC3 3 TYR A 47 HIS A 48 ASN A 71
SITE 1 DC4 4 TYR B 47 HIS B 48 ASN B 71 QY9 B1278
CRYST1 244.886 141.385 82.695 90.00 90.00 90.00 C 1 2 1 24
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 0.004084 0.000000 0.000000 0.00000
SCALE2 0.000000 0.007073 0.000000 0.00000
SCALE3 0.000000 0.000000 0.012093 0.00000
TER 2156 TYR A 276
TER 4301 TYR B 276
TER 6446 TYR C 276
TER 8591 TYR D 276
TER 10747 TYR E 276
TER 12903 TYR F 276
MASTER 1421 0 31 69 48 0 47 614061 6 150 132
END |