HEADER IMMUNE SYSTEM/RNA 26-MAY-20 6X5M TITLE CRYSTAL STRUCTURE OF A STABILIZED PAN ENE BIMOLECULAR TRIPLEX WITH A TITLE 2 GC-CLAMPED POLYA TAIL COMPND MOL_ID: 1; COMPND 2 MOLECULE: LIGHT CHAIN FAB BL-3 6; COMPND 3 CHAIN: l, L; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: HEAVY CHAIN FAB BL-3 6; COMPND 7 CHAIN: h, H; COMPND 8 ENGINEERED: YES; COMPND 9 MOL_ID: 3; COMPND 10 MOLECULE: GGPAN RNA (39-MER); COMPND 11 CHAIN: R, r; COMPND 12 ENGINEERED: YES; COMPND 13 MOL_ID: 4; COMPND 14 MOLECULE: GGCA9 RNA (12-MER); COMPND 15 CHAIN: A, a; COMPND 16 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; SOURCE 3 ORGANISM_TAXID: 10090; SOURCE 4 EXPRESSION_SYSTEM: MUS MUSCULUS; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 10090; SOURCE 6 MOL_ID: 2; SOURCE 7 ORGANISM_SCIENTIFIC: MUS MUSCULUS; SOURCE 8 ORGANISM_TAXID: 10090; SOURCE 9 EXPRESSION_SYSTEM: MUS MUSCULUS; SOURCE 10 EXPRESSION_SYSTEM_TAXID: 10090; SOURCE 11 MOL_ID: 3; SOURCE 12 SYNTHETIC: YES; SOURCE 13 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; SOURCE 14 ORGANISM_TAXID: 32630; SOURCE 15 MOL_ID: 4; SOURCE 16 SYNTHETIC: YES; SOURCE 17 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; SOURCE 18 ORGANISM_TAXID: 32630 KEYWDS VIRAL ENCODED RNA, RNA THERAPEUTICS, STRUCTURE-FUNCTION STUDIES, KEYWDS 2 SMALL MOLECULES BINDING, PAN TRIPLEX, GGENE, GGCA9, RNA, IMMUNE KEYWDS 3 SYSTEM-RNA COMPLEX EXPDTA X-RAY DIFFRACTION AUTHOR M.SWAIN,M.LI,A.WLODAWER,S.F.J.LE GRICE REVDAT 1 24-JUN-20 6X5M 0 JRNL AUTH M.SWAIN,M.LI,A.AGEELI,W.KASPRZAK,J.T.MILLER, JRNL AUTH 2 J.SZTUBA-SOLINSKA,T.KENDERDINE,A.FRABONI,J.SCHNEEKLOTH, JRNL AUTH 3 J.PICCIRRILI,R.P.MURELLI,D.FABRIS,A.WLODAWER,B.SHAPIRO, JRNL AUTH 4 N.BAIRD,S.F.J.LE GRICE JRNL TITL TARGETING THE NUCLEAR EXPRESSION ELEMENT (ENE) TRIPLE HELIX JRNL TITL 2 OF KAPOSI SARCOMA HERPESVIRUS POLYADENYLATED NUCLEAR RNA, JRNL TITL 3 PAN. JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. 2.50 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX 1.16_3549 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 : GEOSTD + MONOMER LIBRARY + CDL V1.2 REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 38.04 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.960 REMARK 3 COMPLETENESS FOR RANGE (%) : 89.5 REMARK 3 NUMBER OF REFLECTIONS : 41418 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.209 REMARK 3 R VALUE (WORKING SET) : 0.207 REMARK 3 FREE R VALUE : 0.279 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 3.140 REMARK 3 FREE R VALUE TEST SET COUNT : 1299 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 38.0400 - 5.2000 0.95 4759 145 0.1661 0.2355 REMARK 3 2 5.2000 - 4.1300 0.91 4568 124 0.1694 0.2248 REMARK 3 3 4.1300 - 3.6000 0.94 4681 139 0.2054 0.2660 REMARK 3 4 3.6000 - 3.2800 0.91 4553 143 0.2229 0.3031 REMARK 3 5 3.2800 - 3.0400 0.90 4488 144 0.2738 0.3875 REMARK 3 6 3.0400 - 2.8600 0.93 4621 167 0.2943 0.3561 REMARK 3 7 2.8600 - 2.7200 0.94 4641 187 0.3317 0.3919 REMARK 3 8 2.7200 - 2.6000 0.92 4631 155 0.3591 0.4140 REMARK 3 9 2.6000 - 2.5000 0.64 3177 95 0.3574 0.4026 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) : 0.503 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 34.420 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 77.10 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 116.8 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 : 0.009 9218 REMARK 3 ANGLE : 1.414 12996 REMARK 3 CHIRALITY : 0.066 1546 REMARK 3 PLANARITY : 0.010 1282 REMARK 3 DIHEDRAL : 12.789 5266 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 50 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 1 THROUGH 26 ) REMARK 3 ORIGIN FOR THE GROUP (A): 39.3545 48.7859 98.4559 REMARK 3 T TENSOR REMARK 3 T11: 0.8071 T22: 0.7587 REMARK 3 T33: 0.7328 T12: -0.0695 REMARK 3 T13: 0.1112 T23: -0.2388 REMARK 3 L TENSOR REMARK 3 L11: 7.6435 L22: 3.0954 REMARK 3 L33: 3.9974 L12: -3.1969 REMARK 3 L13: -0.8275 L23: -2.5186 REMARK 3 S TENSOR REMARK 3 S11: -0.2822 S12: -1.0648 S13: 0.8931 REMARK 3 S21: 0.6817 S22: 0.3061 S23: 0.0722 REMARK 3 S31: -0.6428 S32: 0.4473 S33: -0.3139 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 27 THROUGH 39 ) REMARK 3 ORIGIN FOR THE GROUP (A): 44.5854 40.3236 102.0625 REMARK 3 T TENSOR REMARK 3 T11: 0.4848 T22: 0.5899 REMARK 3 T33: 0.4876 T12: -0.0424 REMARK 3 T13: -0.0225 T23: -0.0655 REMARK 3 L TENSOR REMARK 3 L11: 4.2365 L22: 9.2738 REMARK 3 L33: 7.6911 L12: -0.5856 REMARK 3 L13: -1.0960 L23: -2.3088 REMARK 3 S TENSOR REMARK 3 S11: -0.1187 S12: -0.6131 S13: 0.1250 REMARK 3 S21: 0.6684 S22: 0.1922 S23: -0.1038 REMARK 3 S31: 0.4440 S32: 0.0870 S33: 0.0434 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 40 THROUGH 102 ) REMARK 3 ORIGIN FOR THE GROUP (A): 46.5380 43.1699 95.7822 REMARK 3 T TENSOR REMARK 3 T11: 0.6449 T22: 0.6085 REMARK 3 T33: 0.5208 T12: -0.1811 REMARK 3 T13: 0.0663 T23: -0.1555 REMARK 3 L TENSOR REMARK 3 L11: 3.2264 L22: 8.5307 REMARK 3 L33: 4.8756 L12: -1.9954 REMARK 3 L13: 1.5593 L23: -2.0668 REMARK 3 S TENSOR REMARK 3 S11: -0.1203 S12: -0.4151 S13: 0.8885 REMARK 3 S21: 0.2371 S22: 0.2081 S23: -0.1708 REMARK 3 S31: -0.6813 S32: 0.5838 S33: -0.1588 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 103 THROUGH 119 ) REMARK 3 ORIGIN FOR THE GROUP (A): 34.3132 53.2586 74.4887 REMARK 3 T TENSOR REMARK 3 T11: 1.0443 T22: 0.7223 REMARK 3 T33: 0.9333 T12: -0.1934 REMARK 3 T13: -0.1406 T23: 0.1895 REMARK 3 L TENSOR REMARK 3 L11: 7.4045 L22: 3.5584 REMARK 3 L33: 4.1722 L12: 3.6017 REMARK 3 L13: 3.5768 L23: -0.3530 REMARK 3 S TENSOR REMARK 3 S11: -1.1615 S12: 1.1016 S13: 1.3005 REMARK 3 S21: -0.9071 S22: 1.0235 S23: 1.1951 REMARK 3 S31: -1.1244 S32: -0.0479 S33: 0.1245 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 120 THROUGH 133 ) REMARK 3 ORIGIN FOR THE GROUP (A): 19.1180 35.1175 58.2110 REMARK 3 T TENSOR REMARK 3 T11: 1.7328 T22: 1.5951 REMARK 3 T33: 1.1515 T12: -0.6342 REMARK 3 T13: -0.3357 T23: 0.0765 REMARK 3 L TENSOR REMARK 3 L11: 9.7553 L22: 6.7185 REMARK 3 L33: 8.8968 L12: 2.3546 REMARK 3 L13: -6.4174 L23: -4.0059 REMARK 3 S TENSOR REMARK 3 S11: -2.0969 S12: 3.7237 S13: 0.0763 REMARK 3 S21: -2.7553 S22: 1.9906 S23: 0.2914 REMARK 3 S31: 3.1432 S32: 0.3235 S33: 0.5158 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 134 THROUGH 151 ) REMARK 3 ORIGIN FOR THE GROUP (A): 25.9033 52.0635 70.5776 REMARK 3 T TENSOR REMARK 3 T11: 1.1088 T22: 1.0315 REMARK 3 T33: 1.2454 T12: -0.1156 REMARK 3 T13: -0.3402 T23: 0.2388 REMARK 3 L TENSOR REMARK 3 L11: 4.7753 L22: 5.4836 REMARK 3 L33: 8.1494 L12: 4.8288 REMARK 3 L13: 6.3794 L23: 6.5821 REMARK 3 S TENSOR REMARK 3 S11: -1.7288 S12: -0.1782 S13: 1.9688 REMARK 3 S21: -2.0659 S22: 0.2961 S23: 1.7591 REMARK 3 S31: -2.4314 S32: -1.2686 S33: 0.9785 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 152 THROUGH 164 ) REMARK 3 ORIGIN FOR THE GROUP (A): 15.6891 47.5184 69.3574 REMARK 3 T TENSOR REMARK 3 T11: 1.1480 T22: 1.3760 REMARK 3 T33: 1.4047 T12: 0.0769 REMARK 3 T13: -0.3792 T23: 0.3714 REMARK 3 L TENSOR REMARK 3 L11: 1.3085 L22: 4.7547 REMARK 3 L33: 8.3090 L12: -0.1557 REMARK 3 L13: -3.1742 L23: 1.8590 REMARK 3 S TENSOR REMARK 3 S11: -1.0409 S12: 2.6024 S13: 2.2824 REMARK 3 S21: -1.0381 S22: 0.2190 S23: 0.8224 REMARK 3 S31: -0.4615 S32: -2.3871 S33: 0.7236 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 165 THROUGH 180 ) REMARK 3 ORIGIN FOR THE GROUP (A): 34.2540 47.9172 74.0374 REMARK 3 T TENSOR REMARK 3 T11: 1.1370 T22: 0.7564 REMARK 3 T33: 0.9198 T12: -0.1787 REMARK 3 T13: -0.2575 T23: 0.2381 REMARK 3 L TENSOR REMARK 3 L11: 8.7722 L22: 2.5094 REMARK 3 L33: 3.3381 L12: 2.2351 REMARK 3 L13: -0.5209 L23: 2.3516 REMARK 3 S TENSOR REMARK 3 S11: 0.3045 S12: 0.8823 S13: -0.4633 REMARK 3 S21: -0.9636 S22: 0.0371 S23: -0.3685 REMARK 3 S31: -0.6129 S32: 0.3903 S33: -0.2115 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 181 THROUGH 215 ) REMARK 3 ORIGIN FOR THE GROUP (A): 18.0114 49.9094 60.1683 REMARK 3 T TENSOR REMARK 3 T11: 1.7776 T22: 1.2697 REMARK 3 T33: 1.5716 T12: -0.4396 REMARK 3 T13: -0.7926 T23: 0.6363 REMARK 3 L TENSOR REMARK 3 L11: 2.3827 L22: 1.6283 REMARK 3 L33: 1.0659 L12: 1.3918 REMARK 3 L13: -1.4592 L23: 0.1158 REMARK 3 S TENSOR REMARK 3 S11: -0.6020 S12: 1.5193 S13: 1.0156 REMARK 3 S21: -1.3976 S22: -0.3039 S23: 1.2777 REMARK 3 S31: -0.4112 S32: -0.6981 S33: 0.1604 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 4 THROUGH 42 ) REMARK 3 ORIGIN FOR THE GROUP (A): 43.4434 21.8095 89.6577 REMARK 3 T TENSOR REMARK 3 T11: 0.5679 T22: 0.5341 REMARK 3 T33: 0.3880 T12: -0.0416 REMARK 3 T13: 0.0682 T23: 0.0300 REMARK 3 L TENSOR REMARK 3 L11: 3.5215 L22: 2.4141 REMARK 3 L33: 3.4678 L12: -2.0495 REMARK 3 L13: 1.3684 L23: 1.4190 REMARK 3 S TENSOR REMARK 3 S11: 0.4000 S12: 0.6472 S13: -0.1301 REMARK 3 S21: -0.0770 S22: -0.0189 S23: -0.0590 REMARK 3 S31: 0.2488 S32: 0.5105 S33: -0.4001 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 43 THROUGH 63 ) REMARK 3 ORIGIN FOR THE GROUP (A): 41.1927 25.3717 99.4966 REMARK 3 T TENSOR REMARK 3 T11: 0.5278 T22: 0.7348 REMARK 3 T33: 0.4631 T12: -0.1225 REMARK 3 T13: 0.1572 T23: -0.0123 REMARK 3 L TENSOR REMARK 3 L11: 1.9542 L22: 6.1247 REMARK 3 L33: 3.8566 L12: -1.2585 REMARK 3 L13: 3.0499 L23: -0.5016 REMARK 3 S TENSOR REMARK 3 S11: 0.3680 S12: 0.4092 S13: -0.4292 REMARK 3 S21: -0.0923 S22: -0.1253 S23: 0.8607 REMARK 3 S31: 0.0982 S32: 0.5020 S33: -0.2514 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 64 THROUGH 86 ) REMARK 3 ORIGIN FOR THE GROUP (A): 40.0650 17.3822 95.5946 REMARK 3 T TENSOR REMARK 3 T11: 0.5416 T22: 0.6027 REMARK 3 T33: 0.6419 T12: -0.1562 REMARK 3 T13: 0.0112 T23: -0.0089 REMARK 3 L TENSOR REMARK 3 L11: 6.3254 L22: 5.6314 REMARK 3 L33: 5.7296 L12: -2.0026 REMARK 3 L13: -0.1366 L23: 0.1648 REMARK 3 S TENSOR REMARK 3 S11: 0.2686 S12: -0.0436 S13: -0.9922 REMARK 3 S21: 0.6968 S22: 0.0092 S23: 0.4401 REMARK 3 S31: 0.6959 S32: -0.6113 S33: -0.0342 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 87 THROUGH 102 ) REMARK 3 ORIGIN FOR THE GROUP (A): 34.8583 25.1498 92.3901 REMARK 3 T TENSOR REMARK 3 T11: 0.6335 T22: 0.4948 REMARK 3 T33: 0.5354 T12: -0.1111 REMARK 3 T13: 0.0040 T23: 0.0688 REMARK 3 L TENSOR REMARK 3 L11: 4.4913 L22: 4.4970 REMARK 3 L33: 4.9712 L12: 1.1084 REMARK 3 L13: 5.0867 L23: 1.7917 REMARK 3 S TENSOR REMARK 3 S11: 0.1681 S12: 0.8153 S13: -1.4371 REMARK 3 S21: -0.0434 S22: 0.2215 S23: 0.4262 REMARK 3 S31: -0.0884 S32: 0.4496 S33: -0.4185 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 103 THROUGH 115 ) REMARK 3 ORIGIN FOR THE GROUP (A): 54.0666 32.0203 97.5749 REMARK 3 T TENSOR REMARK 3 T11: 0.7265 T22: 0.7039 REMARK 3 T33: 0.4596 T12: -0.1835 REMARK 3 T13: 0.0534 T23: -0.0960 REMARK 3 L TENSOR REMARK 3 L11: 4.9715 L22: 5.2863 REMARK 3 L33: 3.3005 L12: -2.5027 REMARK 3 L13: 3.3067 L23: 0.2826 REMARK 3 S TENSOR REMARK 3 S11: -0.5290 S12: 0.1958 S13: -0.0548 REMARK 3 S21: -0.5168 S22: -0.0790 S23: 0.1610 REMARK 3 S31: -0.3525 S32: 1.2205 S33: 0.4650 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 116 THROUGH 136 ) REMARK 3 ORIGIN FOR THE GROUP (A): 28.3418 26.7488 75.0494 REMARK 3 T TENSOR REMARK 3 T11: 0.9970 T22: 1.1465 REMARK 3 T33: 0.3560 T12: -0.4189 REMARK 3 T13: -0.0403 T23: -0.0389 REMARK 3 L TENSOR REMARK 3 L11: 0.1676 L22: 0.7792 REMARK 3 L33: 5.2505 L12: 0.1140 REMARK 3 L13: -1.0474 L23: -1.1630 REMARK 3 S TENSOR REMARK 3 S11: -1.7450 S12: 2.1196 S13: -0.7212 REMARK 3 S21: -0.9894 S22: 1.4079 S23: -0.3544 REMARK 3 S31: -0.9160 S32: -0.5169 S33: 0.2288 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 137 THROUGH 165 ) REMARK 3 ORIGIN FOR THE GROUP (A): 30.9937 38.4151 62.9087 REMARK 3 T TENSOR REMARK 3 T11: 1.5792 T22: 1.2479 REMARK 3 T33: 0.6912 T12: -0.5531 REMARK 3 T13: -0.0332 T23: -0.0706 REMARK 3 L TENSOR REMARK 3 L11: 6.5402 L22: 6.0539 REMARK 3 L33: 6.1393 L12: 4.7586 REMARK 3 L13: -6.4583 L23: -6.3122 REMARK 3 S TENSOR REMARK 3 S11: -0.0920 S12: 1.4060 S13: 0.8335 REMARK 3 S21: -0.3900 S22: 1.8016 S23: 0.6961 REMARK 3 S31: -1.5880 S32: -0.6609 S33: -1.2265 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 166 THROUGH 212 ) REMARK 3 ORIGIN FOR THE GROUP (A): 34.5250 37.3759 64.6941 REMARK 3 T TENSOR REMARK 3 T11: 1.1884 T22: 1.1647 REMARK 3 T33: 0.7644 T12: -0.4444 REMARK 3 T13: 0.2424 T23: -0.1268 REMARK 3 L TENSOR REMARK 3 L11: 0.3781 L22: 3.3467 REMARK 3 L33: 6.7502 L12: -0.4379 REMARK 3 L13: 0.4607 L23: -0.8781 REMARK 3 S TENSOR REMARK 3 S11: -0.7793 S12: 1.3413 S13: -0.3061 REMARK 3 S21: -1.6704 S22: 0.5745 S23: -0.6999 REMARK 3 S31: -0.2749 S32: 0.9576 S33: 0.3223 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 213 THROUGH 228 ) REMARK 3 ORIGIN FOR THE GROUP (A): 31.9073 30.2651 59.0332 REMARK 3 T TENSOR REMARK 3 T11: 1.7153 T22: 1.1016 REMARK 3 T33: 0.8761 T12: -0.4724 REMARK 3 T13: 0.0715 T23: -0.2244 REMARK 3 L TENSOR REMARK 3 L11: 3.4242 L22: 7.2299 REMARK 3 L33: 3.7467 L12: -1.2845 REMARK 3 L13: 1.6950 L23: -5.0385 REMARK 3 S TENSOR REMARK 3 S11: -0.6019 S12: 1.0423 S13: 0.3718 REMARK 3 S21: -1.6264 S22: 0.2108 S23: -0.7831 REMARK 3 S31: -0.1681 S32: 0.5878 S33: 0.3513 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 4 THROUGH 20 ) REMARK 3 ORIGIN FOR THE GROUP (A): 14.3131 45.8091 10.1807 REMARK 3 T TENSOR REMARK 3 T11: 0.6829 T22: 0.7799 REMARK 3 T33: 0.4775 T12: -0.0055 REMARK 3 T13: -0.0435 T23: -0.0982 REMARK 3 L TENSOR REMARK 3 L11: 9.0068 L22: 5.3069 REMARK 3 L33: 4.2415 L12: -1.2122 REMARK 3 L13: -3.0300 L23: -0.2108 REMARK 3 S TENSOR REMARK 3 S11: 0.4453 S12: -1.6630 S13: 1.1329 REMARK 3 S21: -0.5394 S22: 0.2023 S23: 0.0599 REMARK 3 S31: 0.3263 S32: 0.6233 S33: -0.5966 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 21 THROUGH 36 ) REMARK 3 ORIGIN FOR THE GROUP (A): 25.6358 48.1287 4.2008 REMARK 3 T TENSOR REMARK 3 T11: 0.6563 T22: 1.3876 REMARK 3 T33: 0.5768 T12: 0.0737 REMARK 3 T13: -0.0414 T23: -0.0974 REMARK 3 L TENSOR REMARK 3 L11: 6.5330 L22: 2.8315 REMARK 3 L33: 7.2392 L12: 0.0012 REMARK 3 L13: -1.1521 L23: -3.2681 REMARK 3 S TENSOR REMARK 3 S11: 0.2425 S12: -1.0761 S13: 0.4982 REMARK 3 S21: 0.1430 S22: -0.8313 S23: -0.3172 REMARK 3 S31: -0.4903 S32: 2.6831 S33: 0.6344 REMARK 3 TLS GROUP : 21 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 37 THROUGH 63 ) REMARK 3 ORIGIN FOR THE GROUP (A): 17.2962 41.3387 -2.3647 REMARK 3 T TENSOR REMARK 3 T11: 0.8139 T22: 0.9437 REMARK 3 T33: 0.6165 T12: 0.3885 REMARK 3 T13: -0.2488 T23: -0.3179 REMARK 3 L TENSOR REMARK 3 L11: 2.1885 L22: 1.6871 REMARK 3 L33: 5.4397 L12: -1.3385 REMARK 3 L13: -0.8548 L23: 0.3984 REMARK 3 S TENSOR REMARK 3 S11: 0.7920 S12: 0.2080 S13: -0.7618 REMARK 3 S21: -0.8822 S22: -0.1454 S23: 0.2144 REMARK 3 S31: 1.5707 S32: 1.4235 S33: -0.3092 REMARK 3 TLS GROUP : 22 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 64 THROUGH 86 ) REMARK 3 ORIGIN FOR THE GROUP (A): 15.9236 49.5739 -0.0592 REMARK 3 T TENSOR REMARK 3 T11: 0.6299 T22: 0.8335 REMARK 3 T33: 0.4439 T12: 0.0669 REMARK 3 T13: -0.0128 T23: -0.0198 REMARK 3 L TENSOR REMARK 3 L11: 7.8669 L22: 6.2281 REMARK 3 L33: 5.5091 L12: -1.1426 REMARK 3 L13: 0.2303 L23: -1.3209 REMARK 3 S TENSOR REMARK 3 S11: 0.6175 S12: 0.8844 S13: -0.5210 REMARK 3 S21: -0.7393 S22: -0.0346 S23: -0.0901 REMARK 3 S31: 0.5431 S32: 0.4004 S33: -0.3777 REMARK 3 TLS GROUP : 23 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 87 THROUGH 102 ) REMARK 3 ORIGIN FOR THE GROUP (A): 11.0877 41.8154 3.3670 REMARK 3 T TENSOR REMARK 3 T11: 0.6151 T22: 0.7008 REMARK 3 T33: 0.6448 T12: 0.2543 REMARK 3 T13: -0.1101 T23: -0.1666 REMARK 3 L TENSOR REMARK 3 L11: 3.6606 L22: 6.9205 REMARK 3 L33: 5.5377 L12: -2.0811 REMARK 3 L13: -4.2862 L23: 1.1937 REMARK 3 S TENSOR REMARK 3 S11: 0.8956 S12: 1.2492 S13: -1.4024 REMARK 3 S21: -0.9010 S22: -0.3706 S23: 1.0588 REMARK 3 S31: 0.3287 S32: 0.3607 S33: -0.1383 REMARK 3 TLS GROUP : 24 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 103 THROUGH 115 ) REMARK 3 ORIGIN FOR THE GROUP (A): 31.0524 36.3615 -1.6901 REMARK 3 T TENSOR REMARK 3 T11: 1.0942 T22: 1.5017 REMARK 3 T33: 0.7071 T12: 0.6234 REMARK 3 T13: -0.0306 T23: 0.0047 REMARK 3 L TENSOR REMARK 3 L11: 2.2849 L22: 7.8625 REMARK 3 L33: 8.7173 L12: 0.7884 REMARK 3 L13: -3.8545 L23: 2.1162 REMARK 3 S TENSOR REMARK 3 S11: -0.0495 S12: -0.5498 S13: 1.1095 REMARK 3 S21: -1.0912 S22: -0.2376 S23: -0.8823 REMARK 3 S31: 1.1301 S32: 2.1241 S33: 0.2014 REMARK 3 TLS GROUP : 25 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 116 THROUGH 136 ) REMARK 3 ORIGIN FOR THE GROUP (A): 4.6547 40.1832 20.7673 REMARK 3 T TENSOR REMARK 3 T11: 0.6690 T22: 0.7974 REMARK 3 T33: 0.7213 T12: 0.0170 REMARK 3 T13: -0.1078 T23: -0.0858 REMARK 3 L TENSOR REMARK 3 L11: 7.7105 L22: 7.3158 REMARK 3 L33: 8.2493 L12: -4.9910 REMARK 3 L13: -3.7353 L23: 0.6805 REMARK 3 S TENSOR REMARK 3 S11: -0.0400 S12: -0.9209 S13: -0.5417 REMARK 3 S21: 0.7033 S22: 0.7086 S23: 0.7621 REMARK 3 S31: 0.6969 S32: 0.2709 S33: -0.6544 REMARK 3 TLS GROUP : 26 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 137 THROUGH 157 ) REMARK 3 ORIGIN FOR THE GROUP (A): 7.2104 24.0023 35.6281 REMARK 3 T TENSOR REMARK 3 T11: 2.1054 T22: 1.5394 REMARK 3 T33: 1.3747 T12: 0.6202 REMARK 3 T13: 0.2170 T23: 0.7476 REMARK 3 L TENSOR REMARK 3 L11: 1.1373 L22: 2.7729 REMARK 3 L33: 2.1436 L12: 1.6495 REMARK 3 L13: -1.5786 L23: -2.3460 REMARK 3 S TENSOR REMARK 3 S11: -1.0414 S12: -2.0179 S13: -1.7517 REMARK 3 S21: 1.6794 S22: 1.6896 S23: 1.8616 REMARK 3 S31: 1.1734 S32: -1.0905 S33: -1.3850 REMARK 3 TLS GROUP : 27 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 158 THROUGH 174 ) REMARK 3 ORIGIN FOR THE GROUP (A): 13.7547 33.9810 27.3741 REMARK 3 T TENSOR REMARK 3 T11: 1.2121 T22: 1.0380 REMARK 3 T33: 0.9100 T12: 0.1091 REMARK 3 T13: -0.2741 T23: -0.2263 REMARK 3 L TENSOR REMARK 3 L11: 4.2739 L22: 4.4385 REMARK 3 L33: 6.8451 L12: -3.5640 REMARK 3 L13: -0.0175 L23: -2.9566 REMARK 3 S TENSOR REMARK 3 S11: -0.2850 S12: -0.9621 S13: 0.8855 REMARK 3 S21: 1.4336 S22: 0.7689 S23: -1.5779 REMARK 3 S31: 0.3140 S32: 0.8896 S33: -0.9922 REMARK 3 TLS GROUP : 28 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 175 THROUGH 212 ) REMARK 3 ORIGIN FOR THE GROUP (A): 9.4204 29.6185 30.5680 REMARK 3 T TENSOR REMARK 3 T11: 1.1232 T22: 0.9472 REMARK 3 T33: 1.0743 T12: 0.2823 REMARK 3 T13: -0.1547 T23: 0.1281 REMARK 3 L TENSOR REMARK 3 L11: 6.0134 L22: 7.1763 REMARK 3 L33: 5.6403 L12: -2.4745 REMARK 3 L13: -0.4399 L23: -1.0207 REMARK 3 S TENSOR REMARK 3 S11: -0.8868 S12: -1.8644 S13: -0.8025 REMARK 3 S21: 1.4473 S22: 0.9928 S23: 0.2807 REMARK 3 S31: 0.3571 S32: -0.6343 S33: -0.2577 REMARK 3 TLS GROUP : 29 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 213 THROUGH 228 ) REMARK 3 ORIGIN FOR THE GROUP (A): 8.3400 36.7408 36.4121 REMARK 3 T TENSOR REMARK 3 T11: 1.6573 T22: 1.1657 REMARK 3 T33: 1.1172 T12: 0.3783 REMARK 3 T13: 0.0700 T23: -0.1925 REMARK 3 L TENSOR REMARK 3 L11: 6.3493 L22: 3.5037 REMARK 3 L33: 6.7900 L12: -1.0195 REMARK 3 L13: -0.5390 L23: -4.5955 REMARK 3 S TENSOR REMARK 3 S11: -0.1494 S12: -1.7657 S13: 0.3424 REMARK 3 S21: 0.8895 S22: 0.7108 S23: 1.0457 REMARK 3 S31: 0.2823 S32: 0.9617 S33: -0.5086 REMARK 3 TLS GROUP : 30 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 1 THROUGH 26 ) REMARK 3 ORIGIN FOR THE GROUP (A): 16.8735 18.5653 -2.8322 REMARK 3 T TENSOR REMARK 3 T11: 2.3244 T22: 1.2325 REMARK 3 T33: 0.9957 T12: 0.6146 REMARK 3 T13: -0.9395 T23: -0.6832 REMARK 3 L TENSOR REMARK 3 L11: 4.0827 L22: 1.0027 REMARK 3 L33: 4.3870 L12: 0.5517 REMARK 3 L13: -0.3228 L23: 1.7951 REMARK 3 S TENSOR REMARK 3 S11: -0.3277 S12: 0.5018 S13: -1.7518 REMARK 3 S21: -0.3936 S22: -0.6048 S23: 1.1240 REMARK 3 S31: -1.2318 S32: -1.0944 S33: -0.9437 REMARK 3 TLS GROUP : 31 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 27 THROUGH 76 ) REMARK 3 ORIGIN FOR THE GROUP (A): 25.7009 24.7135 -1.9922 REMARK 3 T TENSOR REMARK 3 T11: 1.6166 T22: 1.1380 REMARK 3 T33: 0.7546 T12: 0.6890 REMARK 3 T13: -0.2588 T23: -0.3318 REMARK 3 L TENSOR REMARK 3 L11: 3.6174 L22: 2.9278 REMARK 3 L33: 0.6821 L12: 2.6387 REMARK 3 L13: -1.5010 L23: -1.0785 REMARK 3 S TENSOR REMARK 3 S11: -0.2320 S12: 0.1870 S13: -0.4157 REMARK 3 S21: -0.0872 S22: 0.4565 S23: -0.6381 REMARK 3 S31: 1.9492 S32: 1.0112 S33: -0.2396 REMARK 3 TLS GROUP : 32 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 77 THROUGH 119 ) REMARK 3 ORIGIN FOR THE GROUP (A): 16.7264 21.0799 8.2418 REMARK 3 T TENSOR REMARK 3 T11: 1.6119 T22: 0.8617 REMARK 3 T33: 1.1389 T12: 0.4124 REMARK 3 T13: -0.5439 T23: -0.3452 REMARK 3 L TENSOR REMARK 3 L11: 4.5020 L22: 3.4132 REMARK 3 L33: 5.9878 L12: -1.1471 REMARK 3 L13: -1.2555 L23: -1.5012 REMARK 3 S TENSOR REMARK 3 S11: 0.3193 S12: 0.2751 S13: -1.1071 REMARK 3 S21: 0.2890 S22: -0.2485 S23: 0.3697 REMARK 3 S31: 0.1740 S32: -0.1807 S33: -0.1375 REMARK 3 TLS GROUP : 33 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 120 THROUGH 151 ) REMARK 3 ORIGIN FOR THE GROUP (A): 0.1408 21.0709 29.0801 REMARK 3 T TENSOR REMARK 3 T11: 1.3271 T22: 1.0927 REMARK 3 T33: 1.4807 T12: 0.0749 REMARK 3 T13: 0.2469 T23: 0.5312 REMARK 3 L TENSOR REMARK 3 L11: 4.4247 L22: 3.2099 REMARK 3 L33: 3.7621 L12: -1.6992 REMARK 3 L13: 0.7344 L23: -0.4103 REMARK 3 S TENSOR REMARK 3 S11: 0.0389 S12: -1.0057 S13: -1.1785 REMARK 3 S21: 1.0926 S22: 0.6193 S23: 1.5475 REMARK 3 S31: -0.1624 S32: -0.8442 S33: -0.5864 REMARK 3 TLS GROUP : 34 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 152 THROUGH 180 ) REMARK 3 ORIGIN FOR THE GROUP (A): 3.1714 18.9799 23.0000 REMARK 3 T TENSOR REMARK 3 T11: 1.3887 T22: 0.9264 REMARK 3 T33: 1.4018 T12: 0.0277 REMARK 3 T13: -0.0792 T23: 0.1859 REMARK 3 L TENSOR REMARK 3 L11: 3.5529 L22: 2.8280 REMARK 3 L33: 8.3090 L12: -1.5163 REMARK 3 L13: -0.1264 L23: -0.8774 REMARK 3 S TENSOR REMARK 3 S11: -0.1314 S12: -0.8426 S13: -0.0933 REMARK 3 S21: 0.9332 S22: 0.5592 S23: 0.7292 REMARK 3 S31: -0.2580 S32: -0.4712 S33: -0.6803 REMARK 3 TLS GROUP : 35 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 181 THROUGH 192 ) REMARK 3 ORIGIN FOR THE GROUP (A): -12.6417 23.5090 37.0806 REMARK 3 T TENSOR REMARK 3 T11: 1.7575 T22: 1.9067 REMARK 3 T33: 1.7754 T12: 0.3396 REMARK 3 T13: 0.2651 T23: 0.2342 REMARK 3 L TENSOR REMARK 3 L11: 5.8834 L22: 5.4767 REMARK 3 L33: 1.7737 L12: -2.6903 REMARK 3 L13: 2.9454 L23: -1.7046 REMARK 3 S TENSOR REMARK 3 S11: 1.4016 S12: 0.5719 S13: -0.1485 REMARK 3 S21: -1.8279 S22: -1.0119 S23: -2.0403 REMARK 3 S31: 0.6309 S32: -0.9832 S33: 0.5125 REMARK 3 TLS GROUP : 36 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 193 THROUGH 215 ) REMARK 3 ORIGIN FOR THE GROUP (A): -1.0225 11.8535 33.5421 REMARK 3 T TENSOR REMARK 3 T11: 1.8659 T22: 1.2643 REMARK 3 T33: 2.0635 T12: -0.3239 REMARK 3 T13: 0.4280 T23: 0.6098 REMARK 3 L TENSOR REMARK 3 L11: 4.9256 L22: 0.5359 REMARK 3 L33: 3.4862 L12: -0.1948 REMARK 3 L13: 0.2138 L23: 1.3581 REMARK 3 S TENSOR REMARK 3 S11: 0.7822 S12: -0.2880 S13: -0.8357 REMARK 3 S21: 0.9006 S22: 0.4189 S23: -0.0352 REMARK 3 S31: 1.1622 S32: -1.8922 S33: -0.4023 REMARK 3 TLS GROUP : 37 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 1 THROUGH 5 ) REMARK 3 ORIGIN FOR THE GROUP (A): 40.5798 39.9492 -45.4262 REMARK 3 T TENSOR REMARK 3 T11: 1.8853 T22: 1.6514 REMARK 3 T33: 0.8780 T12: 0.1193 REMARK 3 T13: -0.2480 T23: -0.1011 REMARK 3 L TENSOR REMARK 3 L11: 6.2542 L22: 2.4590 REMARK 3 L33: 5.2945 L12: -2.3563 REMARK 3 L13: -2.8121 L23: -1.1986 REMARK 3 S TENSOR REMARK 3 S11: 1.0966 S12: -0.5812 S13: -0.5991 REMARK 3 S21: -0.1774 S22: -1.0086 S23: 1.1519 REMARK 3 S31: 1.4301 S32: 0.4336 S33: -0.0377 REMARK 3 TLS GROUP : 38 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 6 THROUGH 10 ) REMARK 3 ORIGIN FOR THE GROUP (A): 31.5949 43.6127 -30.5705 REMARK 3 T TENSOR REMARK 3 T11: 1.1169 T22: 1.6358 REMARK 3 T33: 0.8198 T12: -0.1110 REMARK 3 T13: 0.1958 T23: -0.1048 REMARK 3 L TENSOR REMARK 3 L11: 7.6886 L22: 7.8875 REMARK 3 L33: 3.3101 L12: -1.7909 REMARK 3 L13: -2.3770 L23: -3.6695 REMARK 3 S TENSOR REMARK 3 S11: -0.0071 S12: -0.4203 S13: 0.1122 REMARK 3 S21: -1.0077 S22: 0.6123 S23: 0.5756 REMARK 3 S31: 0.7245 S32: -1.7400 S33: -0.8526 REMARK 3 TLS GROUP : 39 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 11 THROUGH 20 ) REMARK 3 ORIGIN FOR THE GROUP (A): 33.9517 43.1660 -13.4467 REMARK 3 T TENSOR REMARK 3 T11: 0.9555 T22: 1.3377 REMARK 3 T33: 0.8134 T12: 0.3939 REMARK 3 T13: 0.1823 T23: 0.0323 REMARK 3 L TENSOR REMARK 3 L11: 1.1624 L22: 1.5773 REMARK 3 L33: 4.7154 L12: 0.6055 REMARK 3 L13: -2.0933 L23: 0.2303 REMARK 3 S TENSOR REMARK 3 S11: 0.1782 S12: 0.0882 S13: -0.4842 REMARK 3 S21: -1.0064 S22: 0.0320 S23: -0.8671 REMARK 3 S31: 0.0185 S32: 0.2624 S33: -0.3478 REMARK 3 TLS GROUP : 40 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 21 THROUGH 30 ) REMARK 3 ORIGIN FOR THE GROUP (A): 37.0740 39.4913 -30.4097 REMARK 3 T TENSOR REMARK 3 T11: 1.4067 T22: 1.1446 REMARK 3 T33: 0.9764 T12: -0.1516 REMARK 3 T13: 0.3420 T23: -0.0709 REMARK 3 L TENSOR REMARK 3 L11: 6.4591 L22: 5.3240 REMARK 3 L33: 9.8259 L12: -4.1738 REMARK 3 L13: -0.7209 L23: 0.0437 REMARK 3 S TENSOR REMARK 3 S11: -0.6079 S12: -0.1834 S13: -1.1791 REMARK 3 S21: -0.7986 S22: 0.9935 S23: 0.4445 REMARK 3 S31: 0.6424 S32: -0.7521 S33: -0.1308 REMARK 3 TLS GROUP : 41 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 31 THROUGH 35 ) REMARK 3 ORIGIN FOR THE GROUP (A): 32.9941 45.8354 -51.2283 REMARK 3 T TENSOR REMARK 3 T11: 2.2059 T22: 1.8222 REMARK 3 T33: 1.2193 T12: -0.1681 REMARK 3 T13: -0.0207 T23: 0.0011 REMARK 3 L TENSOR REMARK 3 L11: 2.0062 L22: 3.6415 REMARK 3 L33: 4.7630 L12: 3.1838 REMARK 3 L13: 6.5098 L23: 3.2601 REMARK 3 S TENSOR REMARK 3 S11: 0.6565 S12: 0.4604 S13: -0.9370 REMARK 3 S21: -2.4041 S22: -1.5896 S23: 1.7106 REMARK 3 S31: 1.7632 S32: -1.4999 S33: 1.1873 REMARK 3 TLS GROUP : 42 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 36 THROUGH 39 ) REMARK 3 ORIGIN FOR THE GROUP (A): 52.6530 45.9402 -60.5715 REMARK 3 T TENSOR REMARK 3 T11: 1.9427 T22: 1.8486 REMARK 3 T33: 1.4012 T12: 0.1085 REMARK 3 T13: 0.2756 T23: 0.0822 REMARK 3 L TENSOR REMARK 3 L11: 9.2834 L22: 2.9935 REMARK 3 L33: 9.8814 L12: 5.2823 REMARK 3 L13: 3.9892 L23: 2.7116 REMARK 3 S TENSOR REMARK 3 S11: 0.5242 S12: 2.0347 S13: 0.7782 REMARK 3 S21: -0.3889 S22: 0.8807 S23: -0.1887 REMARK 3 S31: -0.2386 S32: 0.8142 S33: -1.2698 REMARK 3 TLS GROUP : 43 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 1 THROUGH 12 ) REMARK 3 ORIGIN FOR THE GROUP (A): 43.5137 44.1199 -46.3837 REMARK 3 T TENSOR REMARK 3 T11: 1.8120 T22: 2.0204 REMARK 3 T33: 0.8934 T12: -0.0771 REMARK 3 T13: 0.0201 T23: -0.1541 REMARK 3 L TENSOR REMARK 3 L11: 7.6092 L22: 3.7118 REMARK 3 L33: 4.3699 L12: -1.2335 REMARK 3 L13: -3.4462 L23: -0.3182 REMARK 3 S TENSOR REMARK 3 S11: 1.2157 S12: 0.3083 S13: 0.3122 REMARK 3 S21: -0.7732 S22: -0.3090 S23: -0.0611 REMARK 3 S31: -1.2948 S32: -0.2910 S33: -0.9108 REMARK 3 TLS GROUP : 44 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 1 THROUGH 5 ) REMARK 3 ORIGIN FOR THE GROUP (A): 63.0837 25.1991 141.2434 REMARK 3 T TENSOR REMARK 3 T11: 2.2909 T22: 1.7631 REMARK 3 T33: 0.8460 T12: -0.0406 REMARK 3 T13: 0.2360 T23: -0.0766 REMARK 3 L TENSOR REMARK 3 L11: 6.2834 L22: 8.1015 REMARK 3 L33: 0.5818 L12: 1.6862 REMARK 3 L13: 1.9248 L23: 0.1763 REMARK 3 S TENSOR REMARK 3 S11: 0.1854 S12: -0.9761 S13: 0.9212 REMARK 3 S21: 1.9049 S22: 0.8087 S23: 0.3918 REMARK 3 S31: -1.4972 S32: 0.8505 S33: -1.2480 REMARK 3 TLS GROUP : 45 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 6 THROUGH 15 ) REMARK 3 ORIGIN FOR THE GROUP (A): 58.1356 25.7100 117.8081 REMARK 3 T TENSOR REMARK 3 T11: 1.3907 T22: 1.3588 REMARK 3 T33: 0.6781 T12: -0.1800 REMARK 3 T13: -0.0542 T23: -0.0306 REMARK 3 L TENSOR REMARK 3 L11: 0.4562 L22: 6.0637 REMARK 3 L33: 9.1394 L12: 1.2033 REMARK 3 L13: -2.5902 L23: -5.5449 REMARK 3 S TENSOR REMARK 3 S11: 0.4047 S12: 0.0476 S13: -0.1329 REMARK 3 S21: 1.9443 S22: 0.0717 S23: 0.0268 REMARK 3 S31: -2.4414 S32: -0.5371 S33: -0.2760 REMARK 3 TLS GROUP : 46 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 16 THROUGH 25 ) REMARK 3 ORIGIN FOR THE GROUP (A): 58.9556 23.5001 114.3827 REMARK 3 T TENSOR REMARK 3 T11: 1.1649 T22: 1.1972 REMARK 3 T33: 0.5806 T12: -0.3034 REMARK 3 T13: -0.1109 T23: -0.0463 REMARK 3 L TENSOR REMARK 3 L11: 4.6832 L22: 4.9891 REMARK 3 L33: 0.1622 L12: 0.7886 REMARK 3 L13: 0.2824 L23: 0.7112 REMARK 3 S TENSOR REMARK 3 S11: 0.6184 S12: -0.6219 S13: -0.7920 REMARK 3 S21: 2.5967 S22: 0.4085 S23: -0.6112 REMARK 3 S31: -1.8611 S32: 1.7978 S33: -0.5229 REMARK 3 TLS GROUP : 47 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 26 THROUGH 30 ) REMARK 3 ORIGIN FOR THE GROUP (A): 55.4123 30.6800 135.7029 REMARK 3 T TENSOR REMARK 3 T11: 2.8838 T22: 1.6097 REMARK 3 T33: 0.8801 T12: -0.2662 REMARK 3 T13: 0.2386 T23: -0.1855 REMARK 3 L TENSOR REMARK 3 L11: 2.6087 L22: 8.0077 REMARK 3 L33: 5.6336 L12: -3.5386 REMARK 3 L13: 3.1227 L23: -6.6445 REMARK 3 S TENSOR REMARK 3 S11: 1.5849 S12: -0.8691 S13: 1.6098 REMARK 3 S21: 1.6837 S22: 1.2405 S23: 1.9000 REMARK 3 S31: -2.7139 S32: -0.2898 S33: -1.9532 REMARK 3 TLS GROUP : 48 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 31 THROUGH 35 ) REMARK 3 ORIGIN FOR THE GROUP (A): 54.6667 20.4740 147.1506 REMARK 3 T TENSOR REMARK 3 T11: 2.2327 T22: 1.8157 REMARK 3 T33: 1.0463 T12: 0.1239 REMARK 3 T13: -0.1097 T23: 0.2410 REMARK 3 L TENSOR REMARK 3 L11: 0.6932 L22: 2.7401 REMARK 3 L33: 8.2279 L12: -0.7601 REMARK 3 L13: -2.1652 L23: 2.2998 REMARK 3 S TENSOR REMARK 3 S11: 0.0934 S12: -0.5869 S13: 0.7131 REMARK 3 S21: -0.3837 S22: -0.4282 S23: 1.5156 REMARK 3 S31: -1.3484 S32: -1.3468 S33: 0.0402 REMARK 3 TLS GROUP : 49 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 36 THROUGH 39 ) REMARK 3 ORIGIN FOR THE GROUP (A): 75.1734 18.9298 156.4806 REMARK 3 T TENSOR REMARK 3 T11: 2.5635 T22: 2.0967 REMARK 3 T33: 1.3250 T12: -0.0477 REMARK 3 T13: -0.3497 T23: 0.2202 REMARK 3 L TENSOR REMARK 3 L11: 8.6727 L22: 0.6001 REMARK 3 L33: 5.6299 L12: 0.7903 REMARK 3 L13: 5.6359 L23: 1.0491 REMARK 3 S TENSOR REMARK 3 S11: -1.5125 S12: 0.9656 S13: 0.1732 REMARK 3 S21: 1.0748 S22: 0.9220 S23: -0.3798 REMARK 3 S31: 0.0313 S32: 0.7345 S33: 0.7386 REMARK 3 TLS GROUP : 50 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 1 THROUGH 12 ) REMARK 3 ORIGIN FOR THE GROUP (A): 66.1732 21.5015 142.3888 REMARK 3 T TENSOR REMARK 3 T11: 1.8669 T22: 1.5843 REMARK 3 T33: 0.9561 T12: 0.1020 REMARK 3 T13: -0.0130 T23: 0.0556 REMARK 3 L TENSOR REMARK 3 L11: 3.4160 L22: 5.4204 REMARK 3 L33: 6.5786 L12: 0.8625 REMARK 3 L13: 2.9490 L23: 2.5101 REMARK 3 S TENSOR REMARK 3 S11: 0.2746 S12: 0.0030 S13: -0.7989 REMARK 3 S21: 0.6983 S22: 0.6565 S23: -0.5531 REMARK 3 S31: 0.8404 S32: 0.3219 S33: -0.9303 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : 4 REMARK 3 NCS GROUP : 1 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN 'A' REMARK 3 SELECTION : CHAIN 'A' REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS GROUP : 2 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN 'H' REMARK 3 SELECTION : CHAIN 'H' REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS GROUP : 3 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN 'L' REMARK 3 SELECTION : CHAIN 'L' REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS GROUP : 4 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN 'R' REMARK 3 SELECTION : CHAIN 'R' REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 6X5M COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-MAY-20. REMARK 100 THE DEPOSITION ID IS D_1000249074. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 15-FEB-20 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 22-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : PIXEL REMARK 200 DETECTOR MANUFACTURER : DECTRIS EIGER2 X 16M REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 41850 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.500 REMARK 200 RESOLUTION RANGE LOW (A) : 92.380 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 90.4 REMARK 200 DATA REDUNDANCY : 1.900 REMARK 200 R MERGE (I) : 0.09100 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 2.5000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.59 REMARK 200 COMPLETENESS FOR SHELL (%) : 70.1 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : 2.01500 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 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: PHASER REMARK 200 STARTING MODEL: 6B14 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 45.91 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.27 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M TRIS HCL, 0.2 M LI2SO4, 22% PEG REMARK 280 3350, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K 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 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: l, h, r, a REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: H, L, R, A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 G R 40 REMARK 465 G R 41 REMARK 465 G R 42 REMARK 465 U R 43 REMARK 465 U R 44 REMARK 465 U R 45 REMARK 465 U R 46 REMARK 465 U R 47 REMARK 465 C R 48 REMARK 465 C R 49 REMARK 465 U R 50 REMARK 465 U R 51 REMARK 465 C R 52 REMARK 465 G R 53 REMARK 465 A R 54 REMARK 465 A R 55 REMARK 465 A R 56 REMARK 465 C R 57 REMARK 465 A R 58 REMARK 465 C R 59 REMARK 465 G R 60 REMARK 465 A R 61 REMARK 465 A R 62 REMARK 465 G R 63 REMARK 465 G R 64 REMARK 465 U R 65 REMARK 465 U R 66 REMARK 465 U R 67 REMARK 465 U R 68 REMARK 465 U R 69 REMARK 465 A R 70 REMARK 465 U R 71 REMARK 465 C R 72 REMARK 465 C R 73 REMARK 465 C R 74 REMARK 465 U R 75 REMARK 465 G R 76 REMARK 465 C R 77 REMARK 465 C R 78 REMARK 465 G r 40 REMARK 465 G r 41 REMARK 465 G r 42 REMARK 465 U r 43 REMARK 465 U r 44 REMARK 465 U r 45 REMARK 465 U r 46 REMARK 465 U r 47 REMARK 465 C r 48 REMARK 465 C r 49 REMARK 465 U r 50 REMARK 465 U r 51 REMARK 465 C r 52 REMARK 465 G r 53 REMARK 465 A r 54 REMARK 465 A r 55 REMARK 465 A r 56 REMARK 465 C r 57 REMARK 465 A r 58 REMARK 465 C r 59 REMARK 465 G r 60 REMARK 465 A r 61 REMARK 465 A r 62 REMARK 465 G r 63 REMARK 465 G r 64 REMARK 465 U r 65 REMARK 465 U r 66 REMARK 465 U r 67 REMARK 465 U r 68 REMARK 465 U r 69 REMARK 465 A r 70 REMARK 465 U r 71 REMARK 465 C r 72 REMARK 465 C r 73 REMARK 465 C r 74 REMARK 465 U r 75 REMARK 465 G r 76 REMARK 465 C r 77 REMARK 465 C r 78 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 OE1 GLU L 106 NH2 ARG L 143 1.53 REMARK 500 O GLY h 13 O HOH h 301 1.99 REMARK 500 O PRO l 9 OG1 THR l 103 2.13 REMARK 500 NH2 ARG h 90 O HOH h 302 2.13 REMARK 500 OP2 U r 27 O HOH r 101 2.14 REMARK 500 O TYR l 193 OG SER l 209 2.14 REMARK 500 ND1 HIS H 212 OG SER H 215 2.14 REMARK 500 O4 U R 30 N6 A A 8 2.15 REMARK 500 OG SER L 132 O HOH L 401 2.17 REMARK 500 NH2 ARG h 107 O HOH h 303 2.17 REMARK 500 NH2 ARG L 62 OD2 ASP L 83 2.18 REMARK 500 CD GLU L 106 NH2 ARG L 143 2.19 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 l 150 CD - CE - NZ ANGL. DEV. = 15.7 DEGREES REMARK 500 CYS h 25 CA - CB - SG ANGL. DEV. = 7.2 DEGREES REMARK 500 GLN H 117 CA - CB - CG ANGL. DEV. = 20.7 DEGREES REMARK 500 LYS H 141 CB - CA - C ANGL. DEV. = -15.8 DEGREES REMARK 500 LYS H 141 CB - CG - CD ANGL. DEV. = 20.2 DEGREES REMARK 500 SER H 142 C - N - CA ANGL. DEV. = 17.9 DEGREES REMARK 500 LEU H 201 CA - CB - CG ANGL. DEV. = 18.4 DEGREES REMARK 500 A R 16 N1 - C6 - N6 ANGL. DEV. = -4.4 DEGREES REMARK 500 U R 28 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES REMARK 500 U R 29 O5' - P - OP1 ANGL. DEV. = -5.8 DEGREES REMARK 500 G r 14 N9 - C4 - C5 ANGL. DEV. = -2.4 DEGREES REMARK 500 A r 16 O4' - C1' - N9 ANGL. DEV. = -5.7 DEGREES REMARK 500 U r 28 O4' - C1' - N1 ANGL. DEV. = 6.3 DEGREES REMARK 500 U r 29 O5' - P - OP1 ANGL. DEV. = -7.4 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 SER l 31 -124.29 43.73 REMARK 500 ALA l 52 -33.18 69.30 REMARK 500 SER l 53 -9.61 -142.12 REMARK 500 ASN l 139 82.38 55.47 REMARK 500 SER l 209 -157.65 -167.10 REMARK 500 TYR h 57 -63.25 68.34 REMARK 500 SER h 108 12.16 -164.79 REMARK 500 LYS h 141 -66.35 -91.28 REMARK 500 SER h 142 -31.97 -130.39 REMARK 500 ASP h 156 77.07 56.55 REMARK 500 ASN h 216 45.69 70.01 REMARK 500 PRO h 225 -169.84 -72.37 REMARK 500 LYS h 226 -156.20 -109.11 REMARK 500 VAL H 51 -33.86 -130.22 REMARK 500 TYR H 57 -62.36 70.56 REMARK 500 SER H 108 9.98 -164.62 REMARK 500 SER H 140 45.78 -101.61 REMARK 500 LYS H 141 -84.01 -50.90 REMARK 500 ASP H 156 75.59 56.69 REMARK 500 SER H 199 -38.13 -37.70 REMARK 500 PRO H 214 -70.58 -59.37 REMARK 500 LYS H 226 -155.15 -107.80 REMARK 500 SER H 227 115.30 81.16 REMARK 500 SER L 31 -118.15 37.77 REMARK 500 ALA L 52 -27.96 69.03 REMARK 500 SER L 53 -11.54 -141.73 REMARK 500 PRO L 60 163.48 -49.69 REMARK 500 ALA L 85 -172.43 -170.82 REMARK 500 ASP L 123 54.10 -116.91 REMARK 500 ASN L 139 84.08 53.08 REMARK 500 SER L 209 -158.61 -162.11 REMARK 500 ASN L 211 -168.10 -108.18 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 ASP l 123 GLU l 124 126.30 REMARK 500 LYS h 68 GLY h 69 -145.40 REMARK 500 SER h 142 THR h 143 129.50 REMARK 500 ASP L 123 GLU L 124 139.48 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 GLN H 117 0.07 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH L 407 DISTANCE = 6.03 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 l 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 L 301 DBREF 6X5M l 1 215 PDB 6X5M 6X5M 1 215 DBREF 6X5M h 4 228 PDB 6X5M 6X5M 4 228 DBREF 6X5M H 4 228 PDB 6X5M 6X5M 4 228 DBREF 6X5M L 1 215 PDB 6X5M 6X5M 1 215 DBREF 6X5M R 1 78 PDB 6X5M 6X5M 1 78 DBREF 6X5M A 1 12 PDB 6X5M 6X5M 1 12 DBREF 6X5M r 1 78 PDB 6X5M 6X5M 1 78 DBREF 6X5M a 1 12 PDB 6X5M 6X5M 1 12 SEQRES 1 l 215 SER ASP ILE GLN MET THR GLN SER PRO SER SER LEU SER SEQRES 2 l 215 ALA SER VAL GLY ASP ARG VAL THR ILE THR CYS ARG ALA SEQRES 3 l 215 SER GLN SER VAL SER SER ALA VAL ALA TRP TYR GLN GLN SEQRES 4 l 215 LYS PRO GLY LYS ALA PRO LYS LEU LEU ILE TYR SER ALA SEQRES 5 l 215 SER SER LEU TYR SER GLY VAL PRO SER ARG PHE SER GLY SEQRES 6 l 215 SER ARG SER GLY THR ASP PHE THR LEU THR ILE SER SER SEQRES 7 l 215 LEU GLN PRO GLU ASP PHE ALA THR TYR TYR CYS GLN GLN SEQRES 8 l 215 SER TYR SER PHE PRO SER THR PHE GLY GLN GLY THR LYS SEQRES 9 l 215 VAL GLU ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE SEQRES 10 l 215 ILE PHE PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR SEQRES 11 l 215 ALA SER VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG SEQRES 12 l 215 GLU ALA LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SEQRES 13 l 215 SER GLY ASN SER GLN GLU SER VAL THR GLU GLN ASP SER SEQRES 14 l 215 LYS ASP SER THR TYR SER LEU SER SER THR LEU THR LEU SEQRES 15 l 215 SER LYS ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS SEQRES 16 l 215 GLU VAL THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SEQRES 17 l 215 SER PHE ASN ARG GLY GLU CYS SEQRES 1 h 225 GLU VAL GLN LEU VAL GLU SER GLY GLY GLY LEU VAL GLN SEQRES 2 h 225 PRO GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY SEQRES 3 h 225 PHE TYR ILE SER TYR SER SER ILE HIS TRP VAL ARG GLN SEQRES 4 h 225 ALA PRO GLY LYS GLY LEU GLU TRP VAL ALA SER ILE SER SEQRES 5 h 225 PRO TYR SER GLY SER THR TYR TYR ALA ASP SER VAL LYS SEQRES 6 h 225 GLY ARG PHE THR ILE SER ALA ASP THR SER LYS ASN THR SEQRES 7 h 225 ALA TYR LEU GLN MET ASN SER LEU ARG ALA GLU ASP THR SEQRES 8 h 225 ALA VAL TYR TYR CYS ALA ARG GLN GLY TYR ARG ARG ARG SEQRES 9 h 225 SER GLY ARG GLY PHE ASP TYR TRP GLY GLN GLY THR LEU SEQRES 10 h 225 VAL THR VAL SER SER ALA SER THR LYS GLY PRO SER VAL SEQRES 11 h 225 PHE PRO LEU ALA PRO SER SER LYS SER THR SER GLY GLY SEQRES 12 h 225 THR ALA ALA LEU GLY CYS LEU VAL LYS ASP TYR PHE PRO SEQRES 13 h 225 GLU PRO VAL THR VAL SER TRP ASN SER GLY ALA LEU THR SEQRES 14 h 225 SER GLY VAL HIS THR PHE PRO ALA VAL LEU GLN SER SER SEQRES 15 h 225 GLY LEU TYR SER LEU SER SER VAL VAL THR VAL PRO SER SEQRES 16 h 225 SER SER LEU GLY THR GLN THR TYR ILE CYS ASN VAL ASN SEQRES 17 h 225 HIS LYS PRO SER ASN THR LYS VAL ASP LYS LYS VAL GLU SEQRES 18 h 225 PRO LYS SER CYS SEQRES 1 H 225 GLU VAL GLN LEU VAL GLU SER GLY GLY GLY LEU VAL GLN SEQRES 2 H 225 PRO GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY SEQRES 3 H 225 PHE TYR ILE SER TYR SER SER ILE HIS TRP VAL ARG GLN SEQRES 4 H 225 ALA PRO GLY LYS GLY LEU GLU TRP VAL ALA SER ILE SER SEQRES 5 H 225 PRO TYR SER GLY SER THR TYR TYR ALA ASP SER VAL LYS SEQRES 6 H 225 GLY ARG PHE THR ILE SER ALA ASP THR SER LYS ASN THR SEQRES 7 H 225 ALA TYR LEU GLN MET ASN SER LEU ARG ALA GLU ASP THR SEQRES 8 H 225 ALA VAL TYR TYR CYS ALA ARG GLN GLY TYR ARG ARG ARG SEQRES 9 H 225 SER GLY ARG GLY PHE ASP TYR TRP GLY GLN GLY THR LEU SEQRES 10 H 225 VAL THR VAL SER SER ALA SER THR LYS GLY PRO SER VAL SEQRES 11 H 225 PHE PRO LEU ALA PRO SER SER LYS SER THR SER GLY GLY SEQRES 12 H 225 THR ALA ALA LEU GLY CYS LEU VAL LYS ASP TYR PHE PRO SEQRES 13 H 225 GLU PRO VAL THR VAL SER TRP ASN SER GLY ALA LEU THR SEQRES 14 H 225 SER GLY VAL HIS THR PHE PRO ALA VAL LEU GLN SER SER SEQRES 15 H 225 GLY LEU TYR SER LEU SER SER VAL VAL THR VAL PRO SER SEQRES 16 H 225 SER SER LEU GLY THR GLN THR TYR ILE CYS ASN VAL ASN SEQRES 17 H 225 HIS LYS PRO SER ASN THR LYS VAL ASP LYS LYS VAL GLU SEQRES 18 H 225 PRO LYS SER CYS SEQRES 1 L 215 SER ASP ILE GLN MET THR GLN SER PRO SER SER LEU SER SEQRES 2 L 215 ALA SER VAL GLY ASP ARG VAL THR ILE THR CYS ARG ALA SEQRES 3 L 215 SER GLN SER VAL SER SER ALA VAL ALA TRP TYR GLN GLN SEQRES 4 L 215 LYS PRO GLY LYS ALA PRO LYS LEU LEU ILE TYR SER ALA SEQRES 5 L 215 SER SER LEU TYR SER GLY VAL PRO SER ARG PHE SER GLY SEQRES 6 L 215 SER ARG SER GLY THR ASP PHE THR LEU THR ILE SER SER SEQRES 7 L 215 LEU GLN PRO GLU ASP PHE ALA THR TYR TYR CYS GLN GLN SEQRES 8 L 215 SER TYR SER PHE PRO SER THR PHE GLY GLN GLY THR LYS SEQRES 9 L 215 VAL GLU ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE SEQRES 10 L 215 ILE PHE PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR SEQRES 11 L 215 ALA SER VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG SEQRES 12 L 215 GLU ALA LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SEQRES 13 L 215 SER GLY ASN SER GLN GLU SER VAL THR GLU GLN ASP SER SEQRES 14 L 215 LYS ASP SER THR TYR SER LEU SER SER THR LEU THR LEU SEQRES 15 L 215 SER LYS ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS SEQRES 16 L 215 GLU VAL THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SEQRES 17 L 215 SER PHE ASN ARG GLY GLU CYS SEQRES 1 R 78 G G G U U U U U C C U U C SEQRES 2 R 78 G A A A C A C G A A G G U SEQRES 3 R 78 U U U U A U C C C U G C C SEQRES 4 R 78 G G G U U U U U C C U U C SEQRES 5 R 78 G A A A C A C G A A G G U SEQRES 6 R 78 U U U U A U C C C U G C C SEQRES 1 A 12 G G C A A A A A A A A A SEQRES 1 r 78 G G G U U U U U C C U U C SEQRES 2 r 78 G A A A C A C G A A G G U SEQRES 3 r 78 U U U U A U C C C U G C C SEQRES 4 r 78 G G G U U U U U C C U U C SEQRES 5 r 78 G A A A C A C G A A G G U SEQRES 6 r 78 U U U U A U C C C U G C C SEQRES 1 a 12 G G C A A A A A A A A A HET SO4 l 301 5 HET SO4 L 301 5 HETNAM SO4 SULFATE ION FORMUL 9 SO4 2(O4 S 2-) FORMUL 11 HOH *65(H2 O) HELIX 1 AA1 GLN l 80 PHE l 84 5 5 HELIX 2 AA2 LYS l 184 HIS l 190 1 7 HELIX 3 AA3 TYR h 31 SER h 35 5 5 HELIX 4 AA4 THR h 77 LYS h 79 5 3 HELIX 5 AA5 ARG h 90 THR h 94 5 5 HELIX 6 AA6 TYR h 104 GLY h 109 1 6 HELIX 7 AA7 SER h 165 ALA h 170 5 6 HELIX 8 AA8 SER h 199 LEU h 201 5 3 HELIX 9 AA9 TYR H 31 SER H 35 5 5 HELIX 10 AB1 ARG H 90 THR H 94 5 5 HELIX 11 AB2 TYR H 104 GLY H 109 1 6 HELIX 12 AB3 SER H 199 LEU H 201 5 3 HELIX 13 AB4 GLN L 80 PHE L 84 5 5 SHEET 1 AA1 4 MET l 5 SER l 8 0 SHEET 2 AA1 4 VAL l 20 ALA l 26 -1 O THR l 23 N SER l 8 SHEET 3 AA1 4 ASP l 71 ILE l 76 -1 O ILE l 76 N VAL l 20 SHEET 4 AA1 4 PHE l 63 SER l 68 -1 N SER l 68 O ASP l 71 SHEET 1 AA2 6 SER l 11 SER l 15 0 SHEET 2 AA2 6 THR l 103 LYS l 108 1 O GLU l 106 N LEU l 12 SHEET 3 AA2 6 ALA l 85 GLN l 91 -1 N TYR l 87 O THR l 103 SHEET 4 AA2 6 VAL l 34 GLN l 39 -1 N ALA l 35 O GLN l 90 SHEET 5 AA2 6 LYS l 46 TYR l 50 -1 O LEU l 48 N TRP l 36 SHEET 6 AA2 6 SER l 54 LEU l 55 -1 O SER l 54 N TYR l 50 SHEET 1 AA3 4 SER l 11 SER l 15 0 SHEET 2 AA3 4 THR l 103 LYS l 108 1 O GLU l 106 N LEU l 12 SHEET 3 AA3 4 ALA l 85 GLN l 91 -1 N TYR l 87 O THR l 103 SHEET 4 AA3 4 THR l 98 PHE l 99 -1 O THR l 98 N GLN l 91 SHEET 1 AA4 4 SER l 115 PHE l 119 0 SHEET 2 AA4 4 ALA l 131 PHE l 140 -1 O ASN l 138 N SER l 115 SHEET 3 AA4 4 TYR l 174 LEU l 182 -1 O SER l 178 N CYS l 135 SHEET 4 AA4 4 SER l 160 VAL l 164 -1 N GLN l 161 O THR l 179 SHEET 1 AA5 3 LYS l 146 VAL l 151 0 SHEET 2 AA5 3 TYR l 193 THR l 198 -1 O GLU l 196 N GLN l 148 SHEET 3 AA5 3 VAL l 206 LYS l 208 -1 O LYS l 208 N CYS l 195 SHEET 1 AA6 4 GLN h 6 SER h 10 0 SHEET 2 AA6 4 LEU h 21 SER h 28 -1 O ALA h 26 N VAL h 8 SHEET 3 AA6 4 THR h 81 MET h 86 -1 O MET h 86 N LEU h 21 SHEET 4 AA6 4 PHE h 71 ASP h 76 -1 N THR h 72 O GLN h 85 SHEET 1 AA7 6 GLY h 13 VAL h 15 0 SHEET 2 AA7 6 THR h 119 VAL h 123 1 O THR h 122 N GLY h 13 SHEET 3 AA7 6 ALA h 95 GLN h 102 -1 N ALA h 95 O VAL h 121 SHEET 4 AA7 6 SER h 36 GLN h 42 -1 N HIS h 38 O ALA h 100 SHEET 5 AA7 6 LEU h 48 ILE h 54 -1 O GLU h 49 N ARG h 41 SHEET 6 AA7 6 THR h 61 TYR h 63 -1 O TYR h 62 N SER h 53 SHEET 1 AA8 4 GLY h 13 VAL h 15 0 SHEET 2 AA8 4 THR h 119 VAL h 123 1 O THR h 122 N GLY h 13 SHEET 3 AA8 4 ALA h 95 GLN h 102 -1 N ALA h 95 O VAL h 121 SHEET 4 AA8 4 PHE h 112 TRP h 115 -1 O TYR h 114 N ARG h 101 SHEET 1 AA9 4 SER h 132 LEU h 136 0 SHEET 2 AA9 4 THR h 147 TYR h 157 -1 O LEU h 153 N PHE h 134 SHEET 3 AA9 4 TYR h 188 PRO h 197 -1 O TYR h 188 N TYR h 157 SHEET 4 AA9 4 VAL h 175 THR h 177 -1 N HIS h 176 O VAL h 193 SHEET 1 AB1 4 SER h 132 LEU h 136 0 SHEET 2 AB1 4 THR h 147 TYR h 157 -1 O LEU h 153 N PHE h 134 SHEET 3 AB1 4 TYR h 188 PRO h 197 -1 O TYR h 188 N TYR h 157 SHEET 4 AB1 4 VAL h 181 LEU h 182 -1 N VAL h 181 O SER h 189 SHEET 1 AB2 2 TYR h 206 HIS h 212 0 SHEET 2 AB2 2 THR h 217 VAL h 223 -1 O VAL h 223 N TYR h 206 SHEET 1 AB3 4 GLN H 6 SER H 10 0 SHEET 2 AB3 4 LEU H 21 SER H 28 -1 O SER H 24 N SER H 10 SHEET 3 AB3 4 THR H 81 MET H 86 -1 O MET H 86 N LEU H 21 SHEET 4 AB3 4 PHE H 71 ASP H 76 -1 N ASP H 76 O THR H 81 SHEET 1 AB4 6 GLY H 13 VAL H 15 0 SHEET 2 AB4 6 THR H 119 VAL H 123 1 O THR H 122 N GLY H 13 SHEET 3 AB4 6 ALA H 95 GLN H 102 -1 N TYR H 97 O THR H 119 SHEET 4 AB4 6 SER H 36 GLN H 42 -1 N GLN H 42 O VAL H 96 SHEET 5 AB4 6 LEU H 48 ILE H 54 -1 O ALA H 52 N TRP H 39 SHEET 6 AB4 6 THR H 61 TYR H 63 -1 O TYR H 62 N SER H 53 SHEET 1 AB5 4 GLY H 13 VAL H 15 0 SHEET 2 AB5 4 THR H 119 VAL H 123 1 O THR H 122 N GLY H 13 SHEET 3 AB5 4 ALA H 95 GLN H 102 -1 N TYR H 97 O THR H 119 SHEET 4 AB5 4 PHE H 112 TRP H 115 -1 O TYR H 114 N ARG H 101 SHEET 1 AB6 4 SER H 132 LEU H 136 0 SHEET 2 AB6 4 THR H 147 TYR H 157 -1 O LEU H 153 N PHE H 134 SHEET 3 AB6 4 TYR H 188 PRO H 197 -1 O VAL H 196 N ALA H 148 SHEET 4 AB6 4 HIS H 176 THR H 177 -1 N HIS H 176 O VAL H 193 SHEET 1 AB7 4 SER H 132 LEU H 136 0 SHEET 2 AB7 4 THR H 147 TYR H 157 -1 O LEU H 153 N PHE H 134 SHEET 3 AB7 4 TYR H 188 PRO H 197 -1 O VAL H 196 N ALA H 148 SHEET 4 AB7 4 VAL H 181 LEU H 182 -1 N VAL H 181 O SER H 189 SHEET 1 AB8 2 ILE H 207 HIS H 212 0 SHEET 2 AB8 2 THR H 217 LYS H 222 -1 O THR H 217 N HIS H 212 SHEET 1 AB9 4 MET L 5 SER L 8 0 SHEET 2 AB9 4 VAL L 20 ALA L 26 -1 O THR L 23 N SER L 8 SHEET 3 AB9 4 ASP L 71 ILE L 76 -1 O LEU L 74 N ILE L 22 SHEET 4 AB9 4 PHE L 63 SER L 68 -1 N SER L 64 O THR L 75 SHEET 1 AC1 6 SER L 11 SER L 15 0 SHEET 2 AC1 6 THR L 103 LYS L 108 1 O LYS L 108 N ALA L 14 SHEET 3 AC1 6 THR L 86 GLN L 91 -1 N TYR L 87 O THR L 103 SHEET 4 AC1 6 VAL L 34 GLN L 39 -1 N GLN L 39 O THR L 86 SHEET 5 AC1 6 LYS L 46 TYR L 50 -1 O LEU L 48 N TRP L 36 SHEET 6 AC1 6 SER L 54 LEU L 55 -1 O SER L 54 N TYR L 50 SHEET 1 AC2 4 SER L 11 SER L 15 0 SHEET 2 AC2 4 THR L 103 LYS L 108 1 O LYS L 108 N ALA L 14 SHEET 3 AC2 4 THR L 86 GLN L 91 -1 N TYR L 87 O THR L 103 SHEET 4 AC2 4 THR L 98 PHE L 99 -1 O THR L 98 N GLN L 91 SHEET 1 AC3 4 SER L 115 PHE L 119 0 SHEET 2 AC3 4 VAL L 134 PHE L 140 -1 O ASN L 138 N SER L 115 SHEET 3 AC3 4 TYR L 174 LEU L 180 -1 O TYR L 174 N PHE L 140 SHEET 4 AC3 4 SER L 160 VAL L 164 -1 N GLN L 161 O THR L 179 SHEET 1 AC4 3 LYS L 146 VAL L 151 0 SHEET 2 AC4 3 TYR L 193 THR L 198 -1 O GLU L 196 N GLN L 148 SHEET 3 AC4 3 VAL L 206 LYS L 208 -1 O LYS L 208 N CYS L 195 SSBOND 1 CYS l 24 CYS l 89 1555 1555 2.06 SSBOND 2 CYS l 135 CYS l 195 1555 1555 2.04 SSBOND 3 CYS h 25 CYS h 99 1555 1555 2.09 SSBOND 4 CYS h 152 CYS h 208 1555 1555 2.05 SSBOND 5 CYS H 25 CYS H 99 1555 1555 2.02 SSBOND 6 CYS H 152 CYS H 208 1555 1555 2.03 SSBOND 7 CYS L 24 CYS L 89 1555 1555 1.95 SSBOND 8 CYS L 135 CYS L 195 1555 1555 2.06 CISPEP 1 SER l 8 PRO l 9 0 -3.30 CISPEP 2 PHE l 95 PRO l 96 0 -3.03 CISPEP 3 TYR l 141 PRO l 142 0 -0.75 CISPEP 4 PHE h 158 PRO h 159 0 -9.35 CISPEP 5 GLU h 160 PRO h 161 0 -1.68 CISPEP 6 PHE H 158 PRO H 159 0 -8.19 CISPEP 7 GLU H 160 PRO H 161 0 -3.66 CISPEP 8 SER L 8 PRO L 9 0 -2.15 CISPEP 9 PHE L 95 PRO L 96 0 -2.42 CISPEP 10 TYR L 141 PRO L 142 0 -3.74 SITE 1 AC1 2 SER l 31 ARG l 67 SITE 1 AC2 3 SER L 31 ARG L 67 LYS l 108 CRYST1 43.128 76.260 110.664 71.90 88.59 86.58 P 1 2 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 0.023187 -0.001386 -0.000148 0.00000 SCALE2 0.000000 0.013136 -0.004281 0.00000 SCALE3 0.000000 0.000000 0.009507 0.00000