HEADER RNA/IMMUNE SYSTEM 03-MAR-25 9NLN TITLE CRYSTAL STRUCTURE OF COXAKIEVIRUS B3 IRES DOMAIN V IN COMPLEX WITH A TITLE 2 FAB COMPND MOL_ID: 1; COMPND 2 MOLECULE: BL3-6 FAB HEAVY CHAIN; COMPND 3 CHAIN: A, H; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: BL3-6 FAB LIGHT CHAIN; COMPND 7 CHAIN: B, L; COMPND 8 ENGINEERED: YES; COMPND 9 MOL_ID: 3; COMPND 10 MOLECULE: RNA (CVB3 IRES DOMAIN V); COMPND 11 CHAIN: C, R; COMPND 12 ENGINEERED: YES; COMPND 13 MUTATION: YES; COMPND 14 OTHER_DETAILS: 114-MER SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_TAXID: 9606; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 MOL_ID: 2; SOURCE 7 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 8 ORGANISM_TAXID: 9606; SOURCE 9 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 10 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 11 MOL_ID: 3; SOURCE 12 SYNTHETIC: YES; SOURCE 13 ORGANISM_SCIENTIFIC: COXSACKIEVIRUS B3 (STRAIN NANCY); SOURCE 14 ORGANISM_TAXID: 103903 KEYWDS IRES RNA, ENTEROVIRUS, COXSACKIEVIRUS B3, VIRAL TRANSLATION, VIRAL KEYWDS 2 RNA, RNA, RNA-IMMUNE SYSTEM COMPLEX EXPDTA X-RAY DIFFRACTION AUTHOR N.K.DAS,H.A.BANNA,D.KOIRALA REVDAT 1 18-FEB-26 9NLN 0 JRNL AUTH N.K.DAS,H.A.BANNA,D.KOIRALA JRNL TITL CRYSTAL STRUCTURE OF COXAKIEVIRUS B3 IRES DOMAIN V IN JRNL TITL 2 COMPLEX WITH A FAB JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. 3.00 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX 1.20.1_4487 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) : 3.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 33.53 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.330 REMARK 3 COMPLETENESS FOR RANGE (%) : 96.5 REMARK 3 NUMBER OF REFLECTIONS : 37390 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.218 REMARK 3 R VALUE (WORKING SET) : 0.216 REMARK 3 FREE R VALUE : 0.264 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.660 REMARK 3 FREE R VALUE TEST SET COUNT : 1741 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 33.5300 - 6.8400 0.92 2925 137 0.1938 0.2587 REMARK 3 2 6.8400 - 5.4400 0.95 2937 155 0.2300 0.2576 REMARK 3 3 5.4400 - 4.7500 0.96 2930 162 0.1883 0.2380 REMARK 3 4 4.7500 - 4.3200 0.97 2980 160 0.1792 0.2163 REMARK 3 5 4.3200 - 4.0100 0.98 3011 146 0.2042 0.2712 REMARK 3 6 4.0100 - 3.7700 0.97 2971 145 0.2049 0.2580 REMARK 3 7 3.7700 - 3.5800 0.96 2994 115 0.2453 0.2821 REMARK 3 8 3.5800 - 3.4300 0.98 3010 118 0.2447 0.3153 REMARK 3 9 3.4300 - 3.3000 0.98 3006 134 0.2400 0.2733 REMARK 3 10 3.3000 - 3.1800 0.99 3031 161 0.2650 0.2979 REMARK 3 11 3.1800 - 3.0800 0.98 2988 163 0.2995 0.3529 REMARK 3 12 3.0800 - 3.0000 0.94 2866 145 0.3807 0.4181 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.10 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) : 0.490 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 29.065 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 92.66 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 156.9 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 : 0.012 12276 REMARK 3 ANGLE : 1.483 17764 REMARK 3 CHIRALITY : 0.065 2184 REMARK 3 PLANARITY : 0.012 1416 REMARK 3 DIHEDRAL : 15.105 3690 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 43 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 1 THROUGH 123 ) REMARK 3 ORIGIN FOR THE GROUP (A): 1.2139 -57.1560 -33.7370 REMARK 3 T TENSOR REMARK 3 T11: 1.1629 T22: 1.3063 REMARK 3 T33: 0.7556 T12: -0.5036 REMARK 3 T13: -0.0029 T23: -0.3408 REMARK 3 L TENSOR REMARK 3 L11: 4.0945 L22: 5.4122 REMARK 3 L33: 4.9606 L12: -0.3783 REMARK 3 L13: -0.1515 L23: 1.5140 REMARK 3 S TENSOR REMARK 3 S11: -0.2011 S12: 0.9307 S13: -1.0332 REMARK 3 S21: -0.5235 S22: 0.1362 S23: -0.0470 REMARK 3 S31: 0.7682 S32: -1.4947 S33: 0.0346 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 124 THROUGH 166 ) REMARK 3 ORIGIN FOR THE GROUP (A): -23.6270 -70.5427 -53.0056 REMARK 3 T TENSOR REMARK 3 T11: 1.4302 T22: 2.5070 REMARK 3 T33: 1.3358 T12: -0.1640 REMARK 3 T13: 0.0046 T23: -0.3774 REMARK 3 L TENSOR REMARK 3 L11: 9.3475 L22: 0.5879 REMARK 3 L33: 7.1081 L12: 1.0256 REMARK 3 L13: -8.2625 L23: -0.9681 REMARK 3 S TENSOR REMARK 3 S11: -0.4945 S12: 3.7854 S13: -0.5843 REMARK 3 S21: -0.5110 S22: 0.8825 S23: 0.5811 REMARK 3 S31: 0.0207 S32: -0.6272 S33: -0.3398 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 167 THROUGH 228 ) REMARK 3 ORIGIN FOR THE GROUP (A): -26.8651 -66.6619 -52.3563 REMARK 3 T TENSOR REMARK 3 T11: 1.2533 T22: 2.3278 REMARK 3 T33: 1.1529 T12: -0.2934 REMARK 3 T13: -0.0848 T23: -0.0105 REMARK 3 L TENSOR REMARK 3 L11: 7.0025 L22: 2.6429 REMARK 3 L33: 9.7916 L12: -1.5701 REMARK 3 L13: 8.3747 L23: -1.2680 REMARK 3 S TENSOR REMARK 3 S11: 0.3243 S12: 1.9194 S13: -0.9577 REMARK 3 S21: -0.3253 S22: 0.5263 S23: -0.0485 REMARK 3 S31: -0.1711 S32: 0.4386 S33: -0.5995 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 1 THROUGH 19 ) REMARK 3 ORIGIN FOR THE GROUP (A): -10.3483 -74.9909 -20.4719 REMARK 3 T TENSOR REMARK 3 T11: 2.3091 T22: 1.2716 REMARK 3 T33: 1.8423 T12: -0.7441 REMARK 3 T13: 0.2944 T23: -0.4684 REMARK 3 L TENSOR REMARK 3 L11: 1.9993 L22: 3.1229 REMARK 3 L33: 3.3074 L12: 4.7883 REMARK 3 L13: 1.1559 L23: -1.4837 REMARK 3 S TENSOR REMARK 3 S11: -0.2068 S12: -1.1944 S13: -1.7762 REMARK 3 S21: 0.5137 S22: -0.6522 S23: -0.7028 REMARK 3 S31: 3.1222 S32: -0.9935 S33: 0.3697 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 20 THROUGH 64 ) REMARK 3 ORIGIN FOR THE GROUP (A): -9.4700 -64.1044 -18.7544 REMARK 3 T TENSOR REMARK 3 T11: 1.3995 T22: 1.5707 REMARK 3 T33: 0.9678 T12: -0.8103 REMARK 3 T13: -0.0272 T23: -0.0632 REMARK 3 L TENSOR REMARK 3 L11: 5.1127 L22: 6.3267 REMARK 3 L33: 3.8949 L12: 0.9230 REMARK 3 L13: 3.7723 L23: 1.2118 REMARK 3 S TENSOR REMARK 3 S11: -0.4399 S12: -0.0314 S13: -1.5404 REMARK 3 S21: 0.3045 S22: 0.5854 S23: 0.6344 REMARK 3 S31: 1.1988 S32: -2.1237 S33: -0.0066 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 65 THROUGH 87 ) REMARK 3 ORIGIN FOR THE GROUP (A): -14.2034 -68.6063 -16.7327 REMARK 3 T TENSOR REMARK 3 T11: 1.7007 T22: 2.4990 REMARK 3 T33: 0.9242 T12: -1.0817 REMARK 3 T13: -0.3030 T23: 0.3957 REMARK 3 L TENSOR REMARK 3 L11: 2.0580 L22: 8.1158 REMARK 3 L33: 3.1131 L12: 4.8513 REMARK 3 L13: 3.7972 L23: 4.8305 REMARK 3 S TENSOR REMARK 3 S11: -0.7435 S12: 0.5842 S13: -2.1508 REMARK 3 S21: -0.0325 S22: -0.2338 S23: 0.1550 REMARK 3 S31: 2.3330 S32: -2.7891 S33: -0.0439 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 88 THROUGH 106 ) REMARK 3 ORIGIN FOR THE GROUP (A): -2.8070 -69.0812 -23.3447 REMARK 3 T TENSOR REMARK 3 T11: 1.9840 T22: 0.9233 REMARK 3 T33: 1.0128 T12: -0.3949 REMARK 3 T13: 0.2918 T23: -0.1886 REMARK 3 L TENSOR REMARK 3 L11: 8.9460 L22: 7.7967 REMARK 3 L33: 3.4587 L12: 4.5719 REMARK 3 L13: 3.9322 L23: 3.5832 REMARK 3 S TENSOR REMARK 3 S11: -0.4443 S12: -0.4011 S13: -3.6370 REMARK 3 S21: -0.6940 S22: 0.1778 S23: -2.3641 REMARK 3 S31: 2.9679 S32: -1.0826 S33: 0.0223 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 107 THROUGH 129 ) REMARK 3 ORIGIN FOR THE GROUP (A): -29.4477 -77.7420 -47.8176 REMARK 3 T TENSOR REMARK 3 T11: 1.0187 T22: 4.0735 REMARK 3 T33: 2.3427 T12: -0.6186 REMARK 3 T13: 0.7392 T23: -1.2201 REMARK 3 L TENSOR REMARK 3 L11: 0.2872 L22: 4.0602 REMARK 3 L33: 1.8592 L12: 0.9672 REMARK 3 L13: 0.7913 L23: 1.4583 REMARK 3 S TENSOR REMARK 3 S11: 0.9282 S12: 2.3996 S13: -0.9573 REMARK 3 S21: 0.2071 S22: 1.3076 S23: -1.7754 REMARK 3 S31: -0.8342 S32: -0.6414 S33: -1.1808 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 130 THROUGH 148 ) REMARK 3 ORIGIN FOR THE GROUP (A): -26.8328 -81.4535 -42.0265 REMARK 3 T TENSOR REMARK 3 T11: 1.6454 T22: 1.8875 REMARK 3 T33: 1.8047 T12: -0.7318 REMARK 3 T13: -0.3424 T23: -0.3021 REMARK 3 L TENSOR REMARK 3 L11: 3.3516 L22: 3.5477 REMARK 3 L33: 5.9635 L12: 0.8580 REMARK 3 L13: 1.1778 L23: -3.6389 REMARK 3 S TENSOR REMARK 3 S11: -0.5582 S12: 2.0791 S13: -1.6178 REMARK 3 S21: -1.3888 S22: 0.6466 S23: 0.4490 REMARK 3 S31: 1.8276 S32: -2.0336 S33: -0.0829 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 149 THROUGH 160 ) REMARK 3 ORIGIN FOR THE GROUP (A): -23.1131 -91.8954 -51.0716 REMARK 3 T TENSOR REMARK 3 T11: 2.2166 T22: 2.2498 REMARK 3 T33: 1.2533 T12: -0.5305 REMARK 3 T13: 0.0263 T23: -0.5628 REMARK 3 L TENSOR REMARK 3 L11: 1.5573 L22: 3.7231 REMARK 3 L33: 2.2802 L12: -0.1186 REMARK 3 L13: -1.1353 L23: -2.2437 REMARK 3 S TENSOR REMARK 3 S11: -0.3272 S12: -0.0642 S13: -0.6180 REMARK 3 S21: -2.3268 S22: -1.3680 S23: 0.1551 REMARK 3 S31: 2.5783 S32: -1.5407 S33: 0.9241 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 161 THROUGH 189 ) REMARK 3 ORIGIN FOR THE GROUP (A): -24.1045 -79.0527 -46.7351 REMARK 3 T TENSOR REMARK 3 T11: 1.4768 T22: 2.1381 REMARK 3 T33: 2.0891 T12: -0.5803 REMARK 3 T13: -0.2400 T23: -0.5030 REMARK 3 L TENSOR REMARK 3 L11: 0.8250 L22: 2.2754 REMARK 3 L33: 1.8323 L12: -1.0625 REMARK 3 L13: 0.5670 L23: -1.9832 REMARK 3 S TENSOR REMARK 3 S11: 0.7702 S12: 0.4032 S13: 0.5227 REMARK 3 S21: 0.5441 S22: -0.0906 S23: 0.0927 REMARK 3 S31: 1.0236 S32: -0.1850 S33: -0.5084 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 190 THROUGH 215 ) REMARK 3 ORIGIN FOR THE GROUP (A): -33.3710 -88.1636 -48.9644 REMARK 3 T TENSOR REMARK 3 T11: 2.0364 T22: 1.9704 REMARK 3 T33: 2.4050 T12: -0.7353 REMARK 3 T13: -0.5371 T23: -0.4042 REMARK 3 L TENSOR REMARK 3 L11: 0.0208 L22: 0.5669 REMARK 3 L33: 2.3310 L12: -0.0301 REMARK 3 L13: 0.4003 L23: -0.1126 REMARK 3 S TENSOR REMARK 3 S11: 1.1596 S12: -0.1472 S13: 0.8205 REMARK 3 S21: 0.7405 S22: 1.0923 S23: 1.9770 REMARK 3 S31: 0.1647 S32: -0.5959 S33: -1.3114 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 1 THROUGH 10 ) REMARK 3 ORIGIN FOR THE GROUP (A): 95.4967 -48.3721 53.6739 REMARK 3 T TENSOR REMARK 3 T11: 2.5396 T22: 4.9850 REMARK 3 T33: 2.0014 T12: -1.1824 REMARK 3 T13: -0.1342 T23: -0.4145 REMARK 3 L TENSOR REMARK 3 L11: 1.8066 L22: 4.7717 REMARK 3 L33: 9.9519 L12: -0.9210 REMARK 3 L13: 3.9861 L23: 0.4192 REMARK 3 S TENSOR REMARK 3 S11: 0.7712 S12: 0.8522 S13: -1.1825 REMARK 3 S21: 1.7839 S22: 0.3373 S23: -1.7041 REMARK 3 S31: -3.0110 S32: 2.2744 S33: -0.7601 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 11 THROUGH 20 ) REMARK 3 ORIGIN FOR THE GROUP (A): 74.1034 -53.2462 34.8409 REMARK 3 T TENSOR REMARK 3 T11: 1.8395 T22: 3.4223 REMARK 3 T33: 1.8643 T12: 0.0479 REMARK 3 T13: -0.2084 T23: -0.8080 REMARK 3 L TENSOR REMARK 3 L11: 0.9894 L22: 3.2237 REMARK 3 L33: 2.8459 L12: -1.1650 REMARK 3 L13: -0.0188 L23: -1.5694 REMARK 3 S TENSOR REMARK 3 S11: -0.0625 S12: -3.7198 S13: 0.9476 REMARK 3 S21: 0.3191 S22: 0.5054 S23: -2.5358 REMARK 3 S31: -2.4509 S32: -2.1779 S33: 0.3217 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 21 THROUGH 30 ) REMARK 3 ORIGIN FOR THE GROUP (A): 53.9132 -54.3992 26.8385 REMARK 3 T TENSOR REMARK 3 T11: 1.6477 T22: 1.9872 REMARK 3 T33: 1.7647 T12: 0.1639 REMARK 3 T13: -0.5950 T23: -0.2233 REMARK 3 L TENSOR REMARK 3 L11: 3.4575 L22: 6.3153 REMARK 3 L33: 6.0015 L12: 0.9484 REMARK 3 L13: 3.6582 L23: -2.9233 REMARK 3 S TENSOR REMARK 3 S11: -1.8024 S12: -1.4889 S13: 0.2422 REMARK 3 S21: 0.3975 S22: 1.3760 S23: 0.1392 REMARK 3 S31: -1.9288 S32: -3.5433 S33: 0.8208 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 31 THROUGH 40 ) REMARK 3 ORIGIN FOR THE GROUP (A): 34.7814 -51.8032 9.7944 REMARK 3 T TENSOR REMARK 3 T11: 1.0108 T22: 1.3681 REMARK 3 T33: 1.4334 T12: -0.2676 REMARK 3 T13: -0.1974 T23: -0.3730 REMARK 3 L TENSOR REMARK 3 L11: 7.0981 L22: 1.4052 REMARK 3 L33: 7.1747 L12: -0.6038 REMARK 3 L13: 3.4120 L23: 0.7903 REMARK 3 S TENSOR REMARK 3 S11: -0.0824 S12: -0.1361 S13: -1.0531 REMARK 3 S21: -0.5978 S22: 0.8728 S23: -0.7050 REMARK 3 S31: -0.4968 S32: 1.5710 S33: -0.7381 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 41 THROUGH 80 ) REMARK 3 ORIGIN FOR THE GROUP (A): 24.6816 -45.9235 -1.0761 REMARK 3 T TENSOR REMARK 3 T11: 1.0468 T22: 0.9026 REMARK 3 T33: 1.0947 T12: -0.1907 REMARK 3 T13: -0.2499 T23: -0.0886 REMARK 3 L TENSOR REMARK 3 L11: 4.5732 L22: -0.0237 REMARK 3 L33: 3.1656 L12: -0.1097 REMARK 3 L13: 3.2626 L23: 0.4931 REMARK 3 S TENSOR REMARK 3 S11: -0.4400 S12: 0.2591 S13: -0.3151 REMARK 3 S21: 0.1099 S22: 0.5088 S23: -0.8079 REMARK 3 S31: -1.0285 S32: 0.9337 S33: -0.0909 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 81 THROUGH 95 ) REMARK 3 ORIGIN FOR THE GROUP (A): 54.6937 -54.3081 26.2714 REMARK 3 T TENSOR REMARK 3 T11: 1.4353 T22: 2.0321 REMARK 3 T33: 1.5363 T12: 0.1891 REMARK 3 T13: -0.4431 T23: -0.1744 REMARK 3 L TENSOR REMARK 3 L11: 5.0905 L22: 0.9578 REMARK 3 L33: 7.3449 L12: -1.6862 REMARK 3 L13: 6.9965 L23: -2.1604 REMARK 3 S TENSOR REMARK 3 S11: -0.8769 S12: -0.9441 S13: -1.3629 REMARK 3 S21: -0.1108 S22: 0.8455 S23: 0.1710 REMARK 3 S31: -1.0134 S32: 0.8231 S33: 0.1143 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 96 THROUGH 105 ) REMARK 3 ORIGIN FOR THE GROUP (A): 84.8637 -51.0777 43.4906 REMARK 3 T TENSOR REMARK 3 T11: 2.1381 T22: 3.7301 REMARK 3 T33: 1.8032 T12: -0.1103 REMARK 3 T13: -0.1233 T23: -0.5328 REMARK 3 L TENSOR REMARK 3 L11: 8.4673 L22: 3.6438 REMARK 3 L33: 8.5790 L12: 3.9240 REMARK 3 L13: 2.4703 L23: 4.6429 REMARK 3 S TENSOR REMARK 3 S11: 0.2450 S12: -1.1464 S13: 0.7396 REMARK 3 S21: -0.4932 S22: -0.6747 S23: 2.1019 REMARK 3 S31: -2.4188 S32: 0.8987 S33: 1.0825 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 106 THROUGH 114 ) REMARK 3 ORIGIN FOR THE GROUP (A): 102.0773 -46.5173 55.3180 REMARK 3 T TENSOR REMARK 3 T11: 2.7273 T22: 2.9195 REMARK 3 T33: 1.8429 T12: -0.3553 REMARK 3 T13: -0.0905 T23: 0.3818 REMARK 3 L TENSOR REMARK 3 L11: 2.1329 L22: 2.8689 REMARK 3 L33: 6.3803 L12: 0.2678 REMARK 3 L13: -1.4536 L23: 3.2202 REMARK 3 S TENSOR REMARK 3 S11: -0.4317 S12: -1.3408 S13: -0.6528 REMARK 3 S21: 0.2482 S22: 1.3349 S23: -0.0771 REMARK 3 S31: -1.6848 S32: -0.1726 S33: 0.4464 REMARK 3 TLS GROUP : 21 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 1 THROUGH 10 ) REMARK 3 ORIGIN FOR THE GROUP (A): -39.0693 -38.4901-132.5770 REMARK 3 T TENSOR REMARK 3 T11: 2.5977 T22: 3.4157 REMARK 3 T33: 1.8932 T12: -0.7116 REMARK 3 T13: -0.2572 T23: -0.4435 REMARK 3 L TENSOR REMARK 3 L11: 1.8228 L22: 6.6163 REMARK 3 L33: 2.7727 L12: -2.8253 REMARK 3 L13: -2.2159 L23: 3.6977 REMARK 3 S TENSOR REMARK 3 S11: -1.1457 S12: -1.5809 S13: -0.5356 REMARK 3 S21: -1.4803 S22: 0.9666 S23: 1.0483 REMARK 3 S31: -0.8708 S32: 0.8680 S33: 0.0896 REMARK 3 TLS GROUP : 22 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 11 THROUGH 40 ) REMARK 3 ORIGIN FOR THE GROUP (A): -24.1966 -24.9068 -87.0018 REMARK 3 T TENSOR REMARK 3 T11: 2.1971 T22: 2.3197 REMARK 3 T33: 1.6305 T12: -0.1727 REMARK 3 T13: -0.5522 T23: -0.1903 REMARK 3 L TENSOR REMARK 3 L11: 0.3392 L22: -0.3560 REMARK 3 L33: 8.5524 L12: -0.1182 REMARK 3 L13: 0.2156 L23: 1.5111 REMARK 3 S TENSOR REMARK 3 S11: 0.1181 S12: -0.4391 S13: 0.3916 REMARK 3 S21: -0.1099 S22: 1.0151 S23: 0.0397 REMARK 3 S31: -1.6790 S32: 0.5240 S33: -0.8436 REMARK 3 TLS GROUP : 23 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 41 THROUGH 60 ) REMARK 3 ORIGIN FOR THE GROUP (A): -10.0678 -26.7373 -37.4262 REMARK 3 T TENSOR REMARK 3 T11: 1.8064 T22: 1.4961 REMARK 3 T33: 1.0572 T12: 0.0037 REMARK 3 T13: -0.6068 T23: -0.1161 REMARK 3 L TENSOR REMARK 3 L11: 6.3876 L22: 0.1214 REMARK 3 L33: 3.4745 L12: 0.9089 REMARK 3 L13: -0.2133 L23: -0.2699 REMARK 3 S TENSOR REMARK 3 S11: 0.1683 S12: 2.1970 S13: -0.6459 REMARK 3 S21: -2.0315 S22: -0.0007 S23: 1.2256 REMARK 3 S31: -0.6462 S32: -1.0586 S33: -0.1316 REMARK 3 TLS GROUP : 24 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 61 THROUGH 90 ) REMARK 3 ORIGIN FOR THE GROUP (A): -20.4150 -31.2728 -68.4953 REMARK 3 T TENSOR REMARK 3 T11: 1.6823 T22: 2.2571 REMARK 3 T33: 1.3455 T12: 0.0927 REMARK 3 T13: -0.5039 T23: -0.1585 REMARK 3 L TENSOR REMARK 3 L11: 1.5109 L22: 5.0685 REMARK 3 L33: 8.3678 L12: -1.2127 REMARK 3 L13: 1.5846 L23: 3.0914 REMARK 3 S TENSOR REMARK 3 S11: -0.3237 S12: -0.0411 S13: -0.3814 REMARK 3 S21: 0.8867 S22: 1.0661 S23: -0.2611 REMARK 3 S31: -1.1268 S32: 1.1158 S33: -0.6233 REMARK 3 TLS GROUP : 25 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 91 THROUGH 114 ) REMARK 3 ORIGIN FOR THE GROUP (A): -33.8535 -34.0241-124.3415 REMARK 3 T TENSOR REMARK 3 T11: 1.5893 T22: 1.9760 REMARK 3 T33: 2.0286 T12: -0.0232 REMARK 3 T13: -0.1028 T23: -0.3232 REMARK 3 L TENSOR REMARK 3 L11: 6.5421 L22: 6.1170 REMARK 3 L33: 2.5813 L12: 4.9421 REMARK 3 L13: -0.9557 L23: -3.4960 REMARK 3 S TENSOR REMARK 3 S11: 0.1979 S12: 0.6518 S13: -2.4801 REMARK 3 S21: -0.3112 S22: 0.5367 S23: -0.2933 REMARK 3 S31: -0.3127 S32: -0.8481 S33: -0.3645 REMARK 3 TLS GROUP : 26 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 1 THROUGH 20 ) REMARK 3 ORIGIN FOR THE GROUP (A): 15.0366 -26.1455 -14.6685 REMARK 3 T TENSOR REMARK 3 T11: 0.8582 T22: 0.5207 REMARK 3 T33: 0.9321 T12: 0.0953 REMARK 3 T13: -0.0815 T23: -0.0100 REMARK 3 L TENSOR REMARK 3 L11: 6.9626 L22: 9.2790 REMARK 3 L33: 8.8915 L12: 7.1167 REMARK 3 L13: -6.8840 L23: -5.0712 REMARK 3 S TENSOR REMARK 3 S11: -1.1343 S12: -0.4043 S13: -0.1435 REMARK 3 S21: -0.6272 S22: 0.7514 S23: -0.1195 REMARK 3 S31: 0.9850 S32: 0.1502 S33: 0.1404 REMARK 3 TLS GROUP : 27 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 21 THROUGH 36 ) REMARK 3 ORIGIN FOR THE GROUP (A): 8.5487 -31.2255 -19.5134 REMARK 3 T TENSOR REMARK 3 T11: 1.0116 T22: 0.5441 REMARK 3 T33: 0.6722 T12: -0.0073 REMARK 3 T13: -0.0338 T23: -0.1207 REMARK 3 L TENSOR REMARK 3 L11: 9.8223 L22: 5.0220 REMARK 3 L33: 8.4872 L12: 6.9698 REMARK 3 L13: 1.3591 L23: 0.0329 REMARK 3 S TENSOR REMARK 3 S11: -0.5230 S12: -0.5360 S13: -1.7501 REMARK 3 S21: -2.0451 S22: 0.2467 S23: -1.0724 REMARK 3 S31: 1.2547 S32: 0.1615 S33: -0.1697 REMARK 3 TLS GROUP : 28 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 37 THROUGH 86 ) REMARK 3 ORIGIN FOR THE GROUP (A): 12.1632 -22.2973 -24.7947 REMARK 3 T TENSOR REMARK 3 T11: 0.9495 T22: 0.6537 REMARK 3 T33: 0.4582 T12: -0.0241 REMARK 3 T13: 0.1450 T23: -0.0401 REMARK 3 L TENSOR REMARK 3 L11: 6.8246 L22: 4.1042 REMARK 3 L33: 7.0391 L12: -0.9432 REMARK 3 L13: 2.8641 L23: 0.0892 REMARK 3 S TENSOR REMARK 3 S11: -0.0966 S12: 0.9709 S13: -0.2167 REMARK 3 S21: -1.7077 S22: 0.5656 S23: -0.3595 REMARK 3 S31: -0.5366 S32: 0.6065 S33: -0.4518 REMARK 3 TLS GROUP : 29 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 87 THROUGH 115 ) REMARK 3 ORIGIN FOR THE GROUP (A): 7.2716 -20.5258 -19.7876 REMARK 3 T TENSOR REMARK 3 T11: 0.7595 T22: 0.4036 REMARK 3 T33: 0.5959 T12: 0.1310 REMARK 3 T13: -0.1067 T23: -0.0362 REMARK 3 L TENSOR REMARK 3 L11: 5.8856 L22: 6.7647 REMARK 3 L33: 6.9799 L12: 2.1592 REMARK 3 L13: 0.5552 L23: 0.6868 REMARK 3 S TENSOR REMARK 3 S11: -0.2979 S12: 0.0959 S13: -0.4387 REMARK 3 S21: -1.0414 S22: 0.1495 S23: -0.7009 REMARK 3 S31: 0.4122 S32: -0.3428 S33: 0.1831 REMARK 3 TLS GROUP : 30 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 116 THROUGH 131 ) REMARK 3 ORIGIN FOR THE GROUP (A): 27.3205 -16.3087 -11.7052 REMARK 3 T TENSOR REMARK 3 T11: 0.5950 T22: 0.8691 REMARK 3 T33: 1.0565 T12: 0.2210 REMARK 3 T13: -0.1388 T23: -0.1724 REMARK 3 L TENSOR REMARK 3 L11: 5.5624 L22: 8.1553 REMARK 3 L33: 6.2819 L12: 6.7103 REMARK 3 L13: 4.4643 L23: 3.8286 REMARK 3 S TENSOR REMARK 3 S11: -0.5782 S12: -0.4219 S13: -2.2571 REMARK 3 S21: -0.0792 S22: 0.8699 S23: -2.2402 REMARK 3 S31: 0.5545 S32: 1.5271 S33: -0.2752 REMARK 3 TLS GROUP : 31 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 132 THROUGH 146 ) REMARK 3 ORIGIN FOR THE GROUP (A): 32.2348 7.8842 8.4388 REMARK 3 T TENSOR REMARK 3 T11: 1.0419 T22: 1.0868 REMARK 3 T33: 1.6055 T12: 0.1228 REMARK 3 T13: -0.4581 T23: 0.1057 REMARK 3 L TENSOR REMARK 3 L11: 7.7951 L22: 2.6843 REMARK 3 L33: 4.3725 L12: 3.7056 REMARK 3 L13: -0.0680 L23: -1.1466 REMARK 3 S TENSOR REMARK 3 S11: 0.3783 S12: -0.3975 S13: 0.5665 REMARK 3 S21: 0.7234 S22: 0.2054 S23: -0.3045 REMARK 3 S31: 0.2381 S32: -0.6036 S33: -0.7025 REMARK 3 TLS GROUP : 32 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 147 THROUGH 189 ) REMARK 3 ORIGIN FOR THE GROUP (A): 27.9515 -4.9339 1.1288 REMARK 3 T TENSOR REMARK 3 T11: 0.7752 T22: 0.9872 REMARK 3 T33: 1.2148 T12: 0.1496 REMARK 3 T13: -0.3887 T23: 0.0333 REMARK 3 L TENSOR REMARK 3 L11: 5.4444 L22: 5.7761 REMARK 3 L33: 6.7872 L12: 2.8091 REMARK 3 L13: 0.8328 L23: 2.3691 REMARK 3 S TENSOR REMARK 3 S11: -0.2859 S12: -0.9793 S13: -1.0149 REMARK 3 S21: 0.7125 S22: 0.1087 S23: -1.0599 REMARK 3 S31: 0.5420 S32: 0.0239 S33: 0.1063 REMARK 3 TLS GROUP : 33 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 190 THROUGH 212 ) REMARK 3 ORIGIN FOR THE GROUP (A): 29.3787 -0.6256 11.8849 REMARK 3 T TENSOR REMARK 3 T11: 0.8311 T22: 1.4749 REMARK 3 T33: 1.0149 T12: 0.2099 REMARK 3 T13: -0.3587 T23: 0.0055 REMARK 3 L TENSOR REMARK 3 L11: 5.0988 L22: 1.8416 REMARK 3 L33: 7.0902 L12: 2.0907 REMARK 3 L13: 1.6394 L23: -1.9232 REMARK 3 S TENSOR REMARK 3 S11: 0.2774 S12: -1.6398 S13: -0.2429 REMARK 3 S21: 1.2259 S22: 0.8663 S23: -2.1245 REMARK 3 S31: -0.2016 S32: 1.2029 S33: -1.0357 REMARK 3 TLS GROUP : 34 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 213 THROUGH 228 ) REMARK 3 ORIGIN FOR THE GROUP (A): 36.8522 -4.7900 7.5109 REMARK 3 T TENSOR REMARK 3 T11: 0.5627 T22: 1.8418 REMARK 3 T33: 1.3620 T12: 0.4416 REMARK 3 T13: -0.6213 T23: -0.2055 REMARK 3 L TENSOR REMARK 3 L11: 5.0645 L22: 3.7090 REMARK 3 L33: 6.6374 L12: 1.9921 REMARK 3 L13: 0.6880 L23: -0.2176 REMARK 3 S TENSOR REMARK 3 S11: -0.2798 S12: -2.4021 S13: -1.3925 REMARK 3 S21: 1.0599 S22: -0.3788 S23: -1.9888 REMARK 3 S31: 0.7241 S32: 1.4483 S33: -0.2355 REMARK 3 TLS GROUP : 35 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 1 THROUGH 26 ) REMARK 3 ORIGIN FOR THE GROUP (A): -0.3535 -1.4321 -15.1921 REMARK 3 T TENSOR REMARK 3 T11: 1.2042 T22: 0.4710 REMARK 3 T33: 0.7780 T12: -0.1640 REMARK 3 T13: -0.2994 T23: 0.1517 REMARK 3 L TENSOR REMARK 3 L11: 5.9864 L22: 3.7807 REMARK 3 L33: 9.9853 L12: -2.0815 REMARK 3 L13: -2.0783 L23: 5.0068 REMARK 3 S TENSOR REMARK 3 S11: 0.1859 S12: -0.0773 S13: 0.9687 REMARK 3 S21: -1.8611 S22: 0.7417 S23: 0.5860 REMARK 3 S31: -2.7355 S32: 0.8122 S33: -0.6283 REMARK 3 TLS GROUP : 36 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 27 THROUGH 76 ) REMARK 3 ORIGIN FOR THE GROUP (A): -4.3032 -11.0628 -15.2804 REMARK 3 T TENSOR REMARK 3 T11: 0.5945 T22: 0.5394 REMARK 3 T33: 0.6357 T12: 0.0139 REMARK 3 T13: -0.2721 T23: -0.0033 REMARK 3 L TENSOR REMARK 3 L11: 5.8832 L22: 8.0920 REMARK 3 L33: 4.7650 L12: 0.5809 REMARK 3 L13: -3.5014 L23: 2.9368 REMARK 3 S TENSOR REMARK 3 S11: 0.1636 S12: 0.2426 S13: 0.4369 REMARK 3 S21: -0.7251 S22: -0.1894 S23: 0.4627 REMARK 3 S31: 0.1145 S32: -0.4164 S33: 0.0955 REMARK 3 TLS GROUP : 37 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 77 THROUGH 91 ) REMARK 3 ORIGIN FOR THE GROUP (A): -0.5650 -8.0464 -7.8761 REMARK 3 T TENSOR REMARK 3 T11: 0.7582 T22: 0.4261 REMARK 3 T33: 0.6601 T12: 0.0746 REMARK 3 T13: -0.2789 T23: 0.0117 REMARK 3 L TENSOR REMARK 3 L11: 6.4703 L22: 5.9408 REMARK 3 L33: 4.8575 L12: -1.0518 REMARK 3 L13: -3.5644 L23: 4.7384 REMARK 3 S TENSOR REMARK 3 S11: -0.6593 S12: -0.3667 S13: 0.4798 REMARK 3 S21: -0.2003 S22: -0.2527 S23: 0.2170 REMARK 3 S31: 1.2554 S32: -0.4020 S33: 0.3522 REMARK 3 TLS GROUP : 38 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 92 THROUGH 103 ) REMARK 3 ORIGIN FOR THE GROUP (A): 3.6120 -10.6030 -24.2933 REMARK 3 T TENSOR REMARK 3 T11: 1.1229 T22: 0.5604 REMARK 3 T33: 0.8296 T12: -0.0916 REMARK 3 T13: -0.1209 T23: 0.1636 REMARK 3 L TENSOR REMARK 3 L11: 8.0794 L22: 4.4066 REMARK 3 L33: 7.9226 L12: -4.6506 REMARK 3 L13: -5.4291 L23: 0.3257 REMARK 3 S TENSOR REMARK 3 S11: 0.0356 S12: 1.1941 S13: 1.0944 REMARK 3 S21: -2.3484 S22: 0.4325 S23: 0.1035 REMARK 3 S31: -0.8452 S32: 0.4782 S33: -0.7727 REMARK 3 TLS GROUP : 39 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 104 THROUGH 114 ) REMARK 3 ORIGIN FOR THE GROUP (A): 6.3630 5.2906 0.7312 REMARK 3 T TENSOR REMARK 3 T11: 0.8278 T22: 0.5625 REMARK 3 T33: 0.4227 T12: 0.0241 REMARK 3 T13: -0.2070 T23: -0.0533 REMARK 3 L TENSOR REMARK 3 L11: 8.6228 L22: 9.7303 REMARK 3 L33: 8.2966 L12: 5.3426 REMARK 3 L13: 2.9294 L23: 6.6606 REMARK 3 S TENSOR REMARK 3 S11: 0.0892 S12: -1.2014 S13: 1.1804 REMARK 3 S21: 0.0728 S22: -0.0069 S23: 0.4748 REMARK 3 S31: -0.5881 S32: -0.2022 S33: -0.0956 REMARK 3 TLS GROUP : 40 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 115 THROUGH 151 ) REMARK 3 ORIGIN FOR THE GROUP (A): 27.4450 8.2596 -1.5127 REMARK 3 T TENSOR REMARK 3 T11: 0.8015 T22: 0.7728 REMARK 3 T33: 1.4719 T12: -0.0417 REMARK 3 T13: -0.4041 T23: -0.3258 REMARK 3 L TENSOR REMARK 3 L11: 9.5359 L22: 2.5227 REMARK 3 L33: 3.1792 L12: -0.3123 REMARK 3 L13: -2.8019 L23: -0.9479 REMARK 3 S TENSOR REMARK 3 S11: -0.5157 S12: -0.3497 S13: -0.5262 REMARK 3 S21: 0.3309 S22: 0.3472 S23: -1.3151 REMARK 3 S31: -0.3026 S32: 0.0668 S33: 0.0537 REMARK 3 TLS GROUP : 41 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 152 THROUGH 175 ) REMARK 3 ORIGIN FOR THE GROUP (A): 19.8860 5.5924 -3.5756 REMARK 3 T TENSOR REMARK 3 T11: 0.6041 T22: 0.7999 REMARK 3 T33: 0.8748 T12: 0.0199 REMARK 3 T13: -0.3205 T23: -0.0800 REMARK 3 L TENSOR REMARK 3 L11: 2.3648 L22: 4.4194 REMARK 3 L33: 6.6411 L12: -0.1567 REMARK 3 L13: -2.6526 L23: -1.2986 REMARK 3 S TENSOR REMARK 3 S11: 0.0878 S12: -0.4796 S13: -0.3476 REMARK 3 S21: 0.5663 S22: -0.2081 S23: -1.1830 REMARK 3 S31: -0.3783 S32: 0.9912 S33: 0.2103 REMARK 3 TLS GROUP : 42 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 176 THROUGH 199 ) REMARK 3 ORIGIN FOR THE GROUP (A): 32.7869 12.0894 -6.1378 REMARK 3 T TENSOR REMARK 3 T11: 0.6955 T22: 0.9103 REMARK 3 T33: 1.4656 T12: -0.0281 REMARK 3 T13: -0.1486 T23: -0.3410 REMARK 3 L TENSOR REMARK 3 L11: 7.1724 L22: 2.8210 REMARK 3 L33: 3.5845 L12: -0.5897 REMARK 3 L13: -0.4830 L23: -0.3797 REMARK 3 S TENSOR REMARK 3 S11: -0.2956 S12: 0.3616 S13: 1.1677 REMARK 3 S21: -0.1646 S22: 0.4038 S23: -1.5517 REMARK 3 S31: -0.5544 S32: 0.7008 S33: -0.1737 REMARK 3 TLS GROUP : 43 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 200 THROUGH 215 ) REMARK 3 ORIGIN FOR THE GROUP (A): 27.1513 18.0437 0.8621 REMARK 3 T TENSOR REMARK 3 T11: 0.7755 T22: 1.1120 REMARK 3 T33: 1.7151 T12: 0.0204 REMARK 3 T13: -0.4090 T23: -0.4298 REMARK 3 L TENSOR REMARK 3 L11: 3.0697 L22: 2.0355 REMARK 3 L33: 3.9329 L12: 2.3493 REMARK 3 L13: -3.4864 L23: -2.7440 REMARK 3 S TENSOR REMARK 3 S11: -0.2579 S12: -0.8927 S13: -0.0931 REMARK 3 S21: 0.6218 S22: 0.6199 S23: -1.8126 REMARK 3 S31: 0.2980 S32: 0.7995 S33: -0.1354 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : 3 REMARK 3 NCS GROUP : ens_1 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "A" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "H" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS GROUP : ens_2 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "B" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "L" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS GROUP : ens_3 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "C" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL 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 9NLN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-MAR-25. REMARK 100 THE DEPOSITION ID IS D_1000293612. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 01-APR-24 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : NSLS-II REMARK 200 BEAMLINE : 17-ID-2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.97934 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 : AUTOPROC REMARK 200 DATA SCALING SOFTWARE : AUTOPROC REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 37609 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.996 REMARK 200 RESOLUTION RANGE LOW (A) : 33.533 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 97.0 REMARK 200 DATA REDUNDANCY : 3.000 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 10.0000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.00 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.05 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.3 REMARK 200 DATA REDUNDANCY IN SHELL : 3.10 REMARK 200 R MERGE FOR SHELL (I) : NULL 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: PHENIX 1.20.1_4487 REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 56.94 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.86 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 3350, MES PH 6.5, CALCIUM REMARK 280 CHLORIDE, GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE REMARK 280 291K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 42.38350 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 REMARK 300 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: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: R, H, L 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 ASP A 229 REMARK 465 LYS A 230 REMARK 465 THR A 231 REMARK 465 HIS A 232 REMARK 465 THR A 233 REMARK 465 ASP H 229 REMARK 465 LYS H 230 REMARK 465 THR H 231 REMARK 465 HIS H 232 REMARK 465 THR H 233 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 A C 50 N9 A C 50 C4 -0.038 REMARK 500 A C 50 C6 A C 50 N6 -0.050 REMARK 500 A C 56 N3 A C 56 C4 -0.042 REMARK 500 A C 56 N9 A C 56 C4 -0.040 REMARK 500 TYR H 97 CG TYR H 97 CD1 -0.102 REMARK 500 CYS H 99 CB CYS H 99 SG -0.154 REMARK 500 CYS L 195 CB CYS L 195 SG -0.193 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 G C 33 N1 - C6 - O6 ANGL. DEV. = 3.7 DEGREES REMARK 500 A C 40 C8 - N9 - C4 ANGL. DEV. = 3.4 DEGREES REMARK 500 A C 40 N9 - C4 - C5 ANGL. DEV. = -2.9 DEGREES REMARK 500 A C 40 N1 - C6 - N6 ANGL. DEV. = 3.6 DEGREES REMARK 500 C C 41 N3 - C4 - N4 ANGL. DEV. = -5.2 DEGREES REMARK 500 C C 41 C2 - N1 - C1' ANGL. DEV. = -6.8 DEGREES REMARK 500 C C 44 C2 - N3 - C4 ANGL. DEV. = -3.0 DEGREES REMARK 500 C C 44 N3 - C4 - C5 ANGL. DEV. = 2.9 DEGREES REMARK 500 C C 44 C5 - C6 - N1 ANGL. DEV. = -3.9 DEGREES REMARK 500 U C 46 OP1 - P - OP2 ANGL. DEV. = 9.2 DEGREES REMARK 500 U C 46 C4 - C5 - C6 ANGL. DEV. = 4.2 DEGREES REMARK 500 U C 46 C5 - C6 - N1 ANGL. DEV. = -4.2 DEGREES REMARK 500 G C 48 N1 - C2 - N3 ANGL. DEV. = 5.5 DEGREES REMARK 500 G C 48 C2 - N3 - C4 ANGL. DEV. = -5.4 DEGREES REMARK 500 G C 48 N9 - C4 - C5 ANGL. DEV. = -3.8 DEGREES REMARK 500 G C 48 C6 - C5 - N7 ANGL. DEV. = -4.1 DEGREES REMARK 500 G C 48 N1 - C2 - N2 ANGL. DEV. = -7.9 DEGREES REMARK 500 G C 48 N1 - C6 - O6 ANGL. DEV. = 3.6 DEGREES REMARK 500 A C 49 N7 - C8 - N9 ANGL. DEV. = 3.4 DEGREES REMARK 500 A C 49 C8 - N9 - C4 ANGL. DEV. = -3.3 DEGREES REMARK 500 A C 50 O4' - C1' - N9 ANGL. DEV. = -5.4 DEGREES REMARK 500 A C 50 C5 - C6 - N1 ANGL. DEV. = 3.6 DEGREES REMARK 500 A C 50 C4 - C5 - N7 ANGL. DEV. = 4.6 DEGREES REMARK 500 A C 50 C8 - N9 - C4 ANGL. DEV. = 4.1 DEGREES REMARK 500 A C 50 N9 - C4 - C5 ANGL. DEV. = -4.6 DEGREES REMARK 500 A C 50 N1 - C6 - N6 ANGL. DEV. = 3.9 DEGREES REMARK 500 A C 50 C5 - C6 - N6 ANGL. DEV. = -7.5 DEGREES REMARK 500 C C 52 O3' - P - OP2 ANGL. DEV. = 9.1 DEGREES REMARK 500 C C 52 O5' - P - OP2 ANGL. DEV. = -6.5 DEGREES REMARK 500 A C 53 O5' - P - OP1 ANGL. DEV. = -7.1 DEGREES REMARK 500 G C 55 C2 - N3 - C4 ANGL. DEV. = -3.1 DEGREES REMARK 500 A C 56 N1 - C2 - N3 ANGL. DEV. = 3.0 DEGREES REMARK 500 A C 56 C2 - N3 - C4 ANGL. DEV. = -3.4 DEGREES REMARK 500 G C 57 C5 - C6 - N1 ANGL. DEV. = -3.4 DEGREES REMARK 500 G C 58 O5' - P - OP2 ANGL. DEV. = -8.9 DEGREES REMARK 500 G C 58 N3 - C4 - C5 ANGL. DEV. = 3.4 DEGREES REMARK 500 G C 58 C8 - N9 - C4 ANGL. DEV. = 3.2 DEGREES REMARK 500 G C 59 C2 - N3 - C4 ANGL. DEV. = 3.0 DEGREES REMARK 500 G C 59 C5 - C6 - N1 ANGL. DEV. = 3.8 DEGREES REMARK 500 G C 59 C8 - N9 - C4 ANGL. DEV. = 2.4 DEGREES REMARK 500 C C 60 O5' - P - OP2 ANGL. DEV. = -5.7 DEGREES REMARK 500 A C 61 C5 - N7 - C8 ANGL. DEV. = -3.0 DEGREES REMARK 500 A C 78 O5' - P - OP1 ANGL. DEV. = -7.1 DEGREES REMARK 500 A C 78 O5' - P - OP2 ANGL. DEV. = 8.8 DEGREES REMARK 500 C C 80 O5' - P - OP1 ANGL. DEV. = -7.7 DEGREES REMARK 500 C C 80 O5' - P - OP2 ANGL. DEV. = 8.2 DEGREES REMARK 500 G R 48 O3' - P - OP2 ANGL. DEV. = 7.2 DEGREES REMARK 500 A R 50 C2 - N3 - C4 ANGL. DEV. = -3.3 DEGREES REMARK 500 A R 51 O5' - P - OP1 ANGL. DEV. = -6.5 DEGREES REMARK 500 C R 52 O5' - P - OP2 ANGL. DEV. = 10.7 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 52 ANGLE DEVIATIONS. 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 TYR A 57 -23.67 74.90 REMARK 500 ARG A 106 -3.68 85.61 REMARK 500 SER A 142 -179.28 57.47 REMARK 500 PHE A 158 138.11 -171.00 REMARK 500 LYS A 226 -60.65 -99.16 REMARK 500 SER B 31 -114.75 42.32 REMARK 500 SER B 51 -127.48 46.71 REMARK 500 SER B 53 13.53 -142.25 REMARK 500 GLN B 80 152.75 64.65 REMARK 500 ASN B 159 70.08 49.91 REMARK 500 GLN B 167 146.46 -175.49 REMARK 500 VAL H 51 -62.25 -106.64 REMARK 500 TYR H 57 -28.27 73.00 REMARK 500 SER H 88 60.32 38.75 REMARK 500 SER H 108 31.42 -140.33 REMARK 500 SER H 142 16.80 53.77 REMARK 500 SER H 144 -137.12 60.51 REMARK 500 ASP H 156 73.12 59.10 REMARK 500 LYS H 226 -62.17 -91.90 REMARK 500 SER H 227 73.29 47.12 REMARK 500 LEU L 12 119.18 -166.30 REMARK 500 SER L 31 -116.06 45.26 REMARK 500 ALA L 52 -35.13 68.78 REMARK 500 ASN L 139 75.07 42.49 REMARK 500 PRO L 142 -172.49 -69.69 REMARK 500 ASP L 171 -13.93 85.39 REMARK 500 REMARK 500 REMARK: NULL DBREF 9NLN A 1 233 PDB 9NLN 9NLN 1 233 DBREF 9NLN B 1 215 PDB 9NLN 9NLN 1 215 DBREF1 9NLN C 1 114 GB KF986407.1 DBREF2 9NLN C 590123249 342 455 DBREF1 9NLN R 1 114 GB KF986407.1 DBREF2 9NLN R 590123249 342 455 DBREF 9NLN H 1 233 PDB 9NLN 9NLN 1 233 DBREF 9NLN L 1 215 PDB 9NLN 9NLN 1 215 SEQADV 9NLN G C 1 GB 590123249 U 342 ENGINEERED MUTATION SEQADV 9NLN G C 2 GB 590123249 C 343 ENGINEERED MUTATION SEQADV 9NLN G C 48 GB 590123249 A 389 ENGINEERED MUTATION SEQADV 9NLN A C 51 GB 590123249 G 392 ENGINEERED MUTATION SEQADV 9NLN A C 53 GB 590123249 C 394 ENGINEERED MUTATION SEQADV 9NLN C C 54 GB 590123249 A 395 ENGINEERED MUTATION SEQADV 9NLN C C 113 GB 590123249 U 454 ENGINEERED MUTATION SEQADV 9NLN C C 114 GB 590123249 G 455 ENGINEERED MUTATION SEQADV 9NLN G R 1 GB 590123249 U 342 ENGINEERED MUTATION SEQADV 9NLN G R 2 GB 590123249 C 343 ENGINEERED MUTATION SEQADV 9NLN G R 48 GB 590123249 A 389 ENGINEERED MUTATION SEQADV 9NLN A R 51 GB 590123249 G 392 ENGINEERED MUTATION SEQADV 9NLN A R 53 GB 590123249 C 394 ENGINEERED MUTATION SEQADV 9NLN C R 54 GB 590123249 A 395 ENGINEERED MUTATION SEQADV 9NLN C R 113 GB 590123249 U 454 ENGINEERED MUTATION SEQADV 9NLN C R 114 GB 590123249 G 455 ENGINEERED MUTATION SEQRES 1 A 233 GLU ILE SER GLU VAL GLN LEU VAL GLU SER GLY GLY GLY SEQRES 2 A 233 LEU VAL GLN PRO GLY GLY SER LEU ARG LEU SER CYS ALA SEQRES 3 A 233 ALA SER GLY PHE TYR ILE SER TYR SER SER ILE HIS TRP SEQRES 4 A 233 VAL ARG GLN ALA PRO GLY LYS GLY LEU GLU TRP VAL ALA SEQRES 5 A 233 SER ILE SER PRO TYR SER GLY SER THR TYR TYR ALA ASP SEQRES 6 A 233 SER VAL LYS GLY ARG PHE THR ILE SER ALA ASP THR SER SEQRES 7 A 233 LYS ASN THR ALA TYR LEU GLN MET ASN SER LEU ARG ALA SEQRES 8 A 233 GLU ASP THR ALA VAL TYR TYR CYS ALA ARG GLN GLY TYR SEQRES 9 A 233 ARG ARG ARG SER GLY ARG GLY PHE ASP TYR TRP GLY GLN SEQRES 10 A 233 GLY THR LEU VAL THR VAL SER SER ALA SER THR LYS GLY SEQRES 11 A 233 PRO SER VAL PHE PRO LEU ALA PRO SER SER LYS SER THR SEQRES 12 A 233 SER GLY GLY THR ALA ALA LEU GLY CYS LEU VAL LYS ASP SEQRES 13 A 233 TYR PHE PRO GLU PRO VAL THR VAL SER TRP ASN SER GLY SEQRES 14 A 233 ALA LEU THR SER GLY VAL HIS THR PHE PRO ALA VAL LEU SEQRES 15 A 233 GLN SER SER GLY LEU TYR SER LEU SER SER VAL VAL THR SEQRES 16 A 233 VAL PRO SER SER SER LEU GLY THR GLN THR TYR ILE CYS SEQRES 17 A 233 ASN VAL ASN HIS LYS PRO SER ASN THR LYS VAL ASP LYS SEQRES 18 A 233 LYS VAL GLU PRO LYS SER CYS ASP LYS THR HIS THR SEQRES 1 B 215 SER ASP ILE GLN MET THR GLN SER PRO SER SER LEU SER SEQRES 2 B 215 ALA SER VAL GLY ASP ARG VAL THR ILE THR CYS ARG ALA SEQRES 3 B 215 SER GLN SER VAL SER SER ALA VAL ALA TRP TYR GLN GLN SEQRES 4 B 215 LYS PRO GLY LYS ALA PRO LYS LEU LEU ILE TYR SER ALA SEQRES 5 B 215 SER SER LEU TYR SER GLY VAL PRO SER ARG PHE SER GLY SEQRES 6 B 215 SER ARG SER GLY THR ASP PHE THR LEU THR ILE SER SER SEQRES 7 B 215 LEU GLN PRO GLU ASP PHE ALA THR TYR TYR CYS GLN GLN SEQRES 8 B 215 SER TYR SER PHE PRO SER THR PHE GLY GLN GLY THR LYS SEQRES 9 B 215 VAL GLU ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE SEQRES 10 B 215 ILE PHE PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR SEQRES 11 B 215 ALA SER VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG SEQRES 12 B 215 GLU ALA LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SEQRES 13 B 215 SER GLY ASN SER GLN GLU SER VAL THR GLU GLN ASP SER SEQRES 14 B 215 LYS ASP SER THR TYR SER LEU SER SER THR LEU THR LEU SEQRES 15 B 215 SER LYS ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS SEQRES 16 B 215 GLU VAL THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SEQRES 17 B 215 SER PHE ASN ARG GLY GLU CYS SEQRES 1 C 114 G G C G G C C C C U G A A SEQRES 2 C 114 U G C G G C U A A U C C U SEQRES 3 C 114 A A C U G C G G A G C A C SEQRES 4 C 114 A C A C C C U C G A A A C SEQRES 5 C 114 A C G A G G G C A G U G U SEQRES 6 C 114 G U C G U A A C G G G C A SEQRES 7 C 114 A C U C U G C A G C G G A SEQRES 8 C 114 A C C G A C U A C U U U G SEQRES 9 C 114 G G U G U C C G C C SEQRES 1 R 114 G G C G G C C C C U G A A SEQRES 2 R 114 U G C G G C U A A U C C U SEQRES 3 R 114 A A C U G C G G A G C A C SEQRES 4 R 114 A C A C C C U C G A A A C SEQRES 5 R 114 A C G A G G G C A G U G U SEQRES 6 R 114 G U C G U A A C G G G C A SEQRES 7 R 114 A C U C U G C A G C G G A SEQRES 8 R 114 A C C G A C U A C U U U G SEQRES 9 R 114 G G U G U C C G C C SEQRES 1 H 233 GLU ILE SER GLU VAL GLN LEU VAL GLU SER GLY GLY GLY SEQRES 2 H 233 LEU VAL GLN PRO GLY GLY SER LEU ARG LEU SER CYS ALA SEQRES 3 H 233 ALA SER GLY PHE TYR ILE SER TYR SER SER ILE HIS TRP SEQRES 4 H 233 VAL ARG GLN ALA PRO GLY LYS GLY LEU GLU TRP VAL ALA SEQRES 5 H 233 SER ILE SER PRO TYR SER GLY SER THR TYR TYR ALA ASP SEQRES 6 H 233 SER VAL LYS GLY ARG PHE THR ILE SER ALA ASP THR SER SEQRES 7 H 233 LYS ASN THR ALA TYR LEU GLN MET ASN SER LEU ARG ALA SEQRES 8 H 233 GLU ASP THR ALA VAL TYR TYR CYS ALA ARG GLN GLY TYR SEQRES 9 H 233 ARG ARG ARG SER GLY ARG GLY PHE ASP TYR TRP GLY GLN SEQRES 10 H 233 GLY THR LEU VAL THR VAL SER SER ALA SER THR LYS GLY SEQRES 11 H 233 PRO SER VAL PHE PRO LEU ALA PRO SER SER LYS SER THR SEQRES 12 H 233 SER GLY GLY THR ALA ALA LEU GLY CYS LEU VAL LYS ASP SEQRES 13 H 233 TYR PHE PRO GLU PRO VAL THR VAL SER TRP ASN SER GLY SEQRES 14 H 233 ALA LEU THR SER GLY VAL HIS THR PHE PRO ALA VAL LEU SEQRES 15 H 233 GLN SER SER GLY LEU TYR SER LEU SER SER VAL VAL THR SEQRES 16 H 233 VAL PRO SER SER SER LEU GLY THR GLN THR TYR ILE CYS SEQRES 17 H 233 ASN VAL ASN HIS LYS PRO SER ASN THR LYS VAL ASP LYS SEQRES 18 H 233 LYS VAL GLU PRO LYS SER CYS ASP LYS THR HIS THR 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 HELIX 1 AA1 TYR A 31 SER A 35 5 5 HELIX 2 AA2 ARG A 90 THR A 94 5 5 HELIX 3 AA3 SER B 122 GLY B 129 1 8 HELIX 4 AA4 LYS B 184 GLU B 188 1 5 HELIX 5 AA5 TYR H 31 SER H 35 5 5 HELIX 6 AA6 ARG H 90 THR H 94 5 5 HELIX 7 AA7 TYR H 104 GLY H 109 1 6 HELIX 8 AA8 TRP H 166 ALA H 170 5 5 HELIX 9 AA9 PRO H 197 GLY H 202 5 6 HELIX 10 AB1 GLN L 80 PHE L 84 5 5 HELIX 11 AB2 SER L 122 GLY L 129 1 8 HELIX 12 AB3 LYS L 184 LYS L 189 1 6 SHEET 1 AA1 4 GLN A 6 SER A 10 0 SHEET 2 AA1 4 LEU A 21 SER A 28 -1 O SER A 24 N SER A 10 SHEET 3 AA1 4 THR A 81 MET A 86 -1 O LEU A 84 N LEU A 23 SHEET 4 AA1 4 PHE A 71 ASP A 76 -1 N SER A 74 O TYR A 83 SHEET 1 AA2 6 GLY A 13 VAL A 15 0 SHEET 2 AA2 6 THR A 119 VAL A 123 1 O THR A 122 N GLY A 13 SHEET 3 AA2 6 ALA A 95 GLN A 102 -1 N TYR A 97 O THR A 119 SHEET 4 AA2 6 SER A 36 GLN A 42 -1 N VAL A 40 O TYR A 98 SHEET 5 AA2 6 LEU A 48 ILE A 54 -1 O GLU A 49 N ARG A 41 SHEET 6 AA2 6 THR A 61 TYR A 63 -1 O TYR A 62 N SER A 53 SHEET 1 AA3 4 GLY A 13 VAL A 15 0 SHEET 2 AA3 4 THR A 119 VAL A 123 1 O THR A 122 N GLY A 13 SHEET 3 AA3 4 ALA A 95 GLN A 102 -1 N TYR A 97 O THR A 119 SHEET 4 AA3 4 PHE A 112 TRP A 115 -1 O TYR A 114 N ARG A 101 SHEET 1 AA4 4 VAL A 133 LEU A 136 0 SHEET 2 AA4 4 ALA A 148 TYR A 157 -1 O LEU A 153 N PHE A 134 SHEET 3 AA4 4 TYR A 188 VAL A 196 -1 O LEU A 190 N VAL A 154 SHEET 4 AA4 4 HIS A 176 THR A 177 -1 N HIS A 176 O VAL A 193 SHEET 1 AA5 4 VAL A 133 LEU A 136 0 SHEET 2 AA5 4 ALA A 148 TYR A 157 -1 O LEU A 153 N PHE A 134 SHEET 3 AA5 4 TYR A 188 VAL A 196 -1 O LEU A 190 N VAL A 154 SHEET 4 AA5 4 VAL A 181 LEU A 182 -1 N VAL A 181 O SER A 189 SHEET 1 AA6 2 SER A 165 TRP A 166 0 SHEET 2 AA6 2 CYS A 208 ASN A 209 -1 O ASN A 209 N SER A 165 SHEET 1 AA7 4 MET B 5 SER B 8 0 SHEET 2 AA7 4 VAL B 20 ALA B 26 -1 O ARG B 25 N THR B 6 SHEET 3 AA7 4 ASP B 71 ILE B 76 -1 O ILE B 76 N VAL B 20 SHEET 4 AA7 4 ARG B 67 SER B 68 -1 N SER B 68 O ASP B 71 SHEET 1 AA8 6 SER B 11 SER B 15 0 SHEET 2 AA8 6 THR B 103 LYS B 108 1 O GLU B 106 N LEU B 12 SHEET 3 AA8 6 THR B 86 GLN B 91 -1 N TYR B 87 O THR B 103 SHEET 4 AA8 6 VAL B 34 GLN B 38 -1 N ALA B 35 O GLN B 90 SHEET 5 AA8 6 LYS B 46 TYR B 50 -1 O LEU B 48 N TRP B 36 SHEET 6 AA8 6 SER B 54 LEU B 55 -1 O SER B 54 N TYR B 50 SHEET 1 AA9 4 SER B 11 SER B 15 0 SHEET 2 AA9 4 THR B 103 LYS B 108 1 O GLU B 106 N LEU B 12 SHEET 3 AA9 4 THR B 86 GLN B 91 -1 N TYR B 87 O THR B 103 SHEET 4 AA9 4 THR B 98 PHE B 99 -1 O THR B 98 N GLN B 91 SHEET 1 AB1 4 VAL B 116 PHE B 119 0 SHEET 2 AB1 4 THR B 130 PHE B 140 -1 O VAL B 134 N PHE B 119 SHEET 3 AB1 4 TYR B 174 SER B 183 -1 O LEU B 176 N LEU B 137 SHEET 4 AB1 4 GLN B 161 VAL B 164 -1 N SER B 163 O SER B 177 SHEET 1 AB2 3 TRP B 149 VAL B 151 0 SHEET 2 AB2 3 VAL B 192 VAL B 197 -1 O ALA B 194 N LYS B 150 SHEET 3 AB2 3 VAL B 206 ASN B 211 -1 O PHE B 210 N TYR B 193 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 28 N GLN H 6 SHEET 3 AB3 4 THR H 81 MET H 86 -1 O LEU H 84 N LEU H 23 SHEET 4 AB3 4 PHE H 71 ASP H 76 -1 N THR H 72 O GLN H 85 SHEET 1 AB4 6 LEU H 14 VAL H 15 0 SHEET 2 AB4 6 THR H 119 VAL H 123 1 O THR H 122 N VAL H 15 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 SER H 36 O GLN H 102 SHEET 5 AB4 6 LEU H 48 ILE H 54 -1 O GLU H 49 N ARG H 41 SHEET 6 AB4 6 THR H 61 TYR H 63 -1 O TYR H 62 N SER H 53 SHEET 1 AB5 4 LEU H 14 VAL H 15 0 SHEET 2 AB5 4 THR H 119 VAL H 123 1 O THR H 122 N VAL H 15 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 ALA H 148 TYR H 157 -1 O LYS H 155 N SER H 132 SHEET 3 AB6 4 TYR H 188 VAL H 196 -1 O TYR H 188 N TYR H 157 SHEET 4 AB6 4 VAL H 175 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 ALA H 148 TYR H 157 -1 O LYS H 155 N SER H 132 SHEET 3 AB7 4 TYR H 188 VAL H 196 -1 O TYR H 188 N TYR H 157 SHEET 4 AB7 4 VAL H 181 LEU H 182 -1 N VAL H 181 O SER H 189 SHEET 1 AB8 2 TYR H 206 HIS H 212 0 SHEET 2 AB8 2 THR H 217 VAL H 223 -1 O VAL H 223 N TYR H 206 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 PHE L 72 N CYS L 24 SHEET 4 AB9 4 PHE L 63 SER L 68 -1 N SER L 68 O ASP L 71 SHEET 1 AC1 6 SER L 11 ALA L 14 0 SHEET 2 AC1 6 THR L 103 ILE L 107 1 O GLU L 106 N LEU L 12 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 TYR L 37 O TYR L 88 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 ALA L 14 0 SHEET 2 AC2 4 THR L 103 ILE L 107 1 O GLU L 106 N LEU L 12 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 THR L 130 PHE L 140 -1 O LEU L 136 N PHE L 117 SHEET 3 AC3 4 TYR L 174 SER L 183 -1 O LEU L 182 N ALA L 131 SHEET 4 AC3 4 SER L 160 VAL L 164 -1 N SER L 163 O SER L 177 SHEET 1 AC4 4 LEU L 155 GLN L 156 0 SHEET 2 AC4 4 LYS L 146 VAL L 151 -1 N TRP L 149 O GLN L 156 SHEET 3 AC4 4 VAL L 192 THR L 198 -1 O ALA L 194 N LYS L 150 SHEET 4 AC4 4 VAL L 206 ASN L 211 -1 O LYS L 208 N CYS L 195 SSBOND 1 CYS A 25 CYS A 99 1555 1555 2.03 SSBOND 2 CYS A 152 CYS A 208 1555 1555 2.05 SSBOND 3 CYS A 228 CYS B 215 1555 1555 2.04 SSBOND 4 CYS B 24 CYS B 89 1555 1555 2.06 SSBOND 5 CYS B 135 CYS B 195 1555 1555 2.04 SSBOND 6 CYS H 25 CYS H 99 1555 1555 2.11 SSBOND 7 CYS H 152 CYS H 208 1555 1555 2.00 SSBOND 8 CYS L 24 CYS L 89 1555 1555 2.12 SSBOND 9 CYS L 135 CYS L 195 1555 1555 2.04 CISPEP 1 PHE A 158 PRO A 159 0 -2.43 CISPEP 2 GLU A 160 PRO A 161 0 1.99 CISPEP 3 SER B 8 PRO B 9 0 -16.54 CISPEP 4 PHE B 95 PRO B 96 0 2.87 CISPEP 5 TYR B 141 PRO B 142 0 -0.10 CISPEP 6 PHE H 158 PRO H 159 0 -2.20 CISPEP 7 GLU H 160 PRO H 161 0 -2.83 CISPEP 8 SER L 8 PRO L 9 0 -18.76 CISPEP 9 PHE L 95 PRO L 96 0 4.74 CISPEP 10 TYR L 141 PRO L 142 0 1.66 CRYST1 108.927 84.767 109.671 90.00 106.72 90.00 P 1 21 1 4 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.009180 0.000000 0.002758 0.00000 SCALE2 0.000000 0.011797 0.000000 0.00000 SCALE3 0.000000 0.000000 0.009521 0.00000 MTRIX1 1 0.132861 -0.230532 -0.963952 -33.57589 1 MTRIX2 1 -0.436983 -0.886568 0.151796 -67.54313 1 MTRIX3 1 -0.889603 0.401063 -0.218529 -3.20073 1 MTRIX1 2 0.042230 -0.096922 -0.994396 -27.68332 1 MTRIX2 2 -0.369914 -0.926070 0.074553 -73.20654 1 MTRIX3 2 -0.928106 0.364693 -0.074961 -0.86727 1 MTRIX1 3 0.353589 -0.168138 -0.920165 -31.06803 1 MTRIX2 3 -0.201027 -0.974386 0.100797 -69.76825 1 MTRIX3 3 -0.913544 0.149338 -0.378332 -20.17744 1