HEADER TOXIN 02-AUG-24 9GCN TITLE CO-CRYSTAL VHH (TPL1158_01_C09) - ALPHA-COBRATOXIN (NAJA KAOUTHIA) COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN. VARIABLE DOMAIN OF HEAVY-CHAIN ONLY ANTIBODIES COMPND 3 (VHH); COMPND 4 CHAIN: D, A, B, C; COMPND 5 ENGINEERED: YES; COMPND 6 OTHER_DETAILS: PROTEIN. VARIABLE DOMAIN OF HEAVY-CHAIN ONLY COMPND 7 ANTIBODIES (VHH); COMPND 8 MOL_ID: 2; COMPND 9 MOLECULE: ALPHA-COBRATOXIN; COMPND 10 CHAIN: Y, V, X, Z; COMPND 11 SYNONYM: ALPHA-CT,ALPHA-CBT,ALPHA-CBTX,ALPHA-CTX,ALPHA-ELAPITOXIN- COMPND 12 NK2A,ALPHA-EPTX-NK2A,LONG NEUROTOXIN 1,SIAMENSIS 3; COMPND 13 OTHER_DETAILS: PROTEIN. TOXIN ALPHA-COBRATOXIN FROM N. KAOUTHIA. SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: VICUGNA PACOS; SOURCE 3 ORGANISM_TAXID: 30538; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 MOL_ID: 2; SOURCE 7 ORGANISM_SCIENTIFIC: NAJA KAOUTHIA; SOURCE 8 ORGANISM_COMMON: MONOCLED COBRA; SOURCE 9 ORGANISM_TAXID: 8649 KEYWDS NANOBODY, VHH, ATIBODY, ANTITOXIN, TOXIN, SNAKE TOXIN, ANTIVENOM, KEYWDS 2 NEUTRALISING, NEUTRALIZING EXPDTA X-RAY DIFFRACTION AUTHOR E.RIVERA-DE-TORRE,N.J.BURLET,A.H.LAUSTSEN,J.P.MORTH REVDAT 1 06-AUG-25 9GCN 0 JRNL AUTH A.DAMSBO,N.J.BURLET,M.L.FERNANDEZ-QUINTERO,M.BENARD-VALLE, JRNL AUTH 2 M.D.OVERATH,A.GUADARRAMA-MARTINEZ,A.VLAMYNCK,I.BISBO, JRNL AUTH 3 C.VILLALOBOS,T.TULIKA,A.ALAGON,J.R.LOEFFLER,A.B.WARD, JRNL AUTH 4 K.BODDUM,J.P.MORTH,E.RIVERA-DE-TORRE,A.H.LAUSTSEN JRNL TITL STRUCTURAL MECHANISMS BEHIND THE NEUTRALISATION OF JRNL TITL 2 LONG-CHAIN ALPHA-NEUROTOXINS BY BROADLY NEUTRALISING V H HS JRNL TITL 3 DISCOVERED USING A CONSENSUS ANTIGEN. JRNL REF COMMUN CHEM V. 8 209 2025 JRNL REFN ESSN 2399-3669 JRNL PMID 40681851 JRNL DOI 10.1038/S42004-025-01600-4 REMARK 2 REMARK 2 RESOLUTION. 3.00 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX 1.21.2_5419 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) : 37.82 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.370 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.4 REMARK 3 NUMBER OF REFLECTIONS : 16791 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.244 REMARK 3 R VALUE (WORKING SET) : 0.238 REMARK 3 FREE R VALUE : 0.292 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.950 REMARK 3 FREE R VALUE TEST SET COUNT : 1671 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 37.8200 - 6.8600 0.98 1294 134 0.2131 0.2503 REMARK 3 2 6.8600 - 5.4500 1.00 1264 143 0.2491 0.2848 REMARK 3 3 5.4500 - 4.7600 0.99 1257 142 0.2084 0.2501 REMARK 3 4 4.7600 - 4.3300 0.99 1262 147 0.1942 0.2546 REMARK 3 5 4.3300 - 4.0200 0.99 1246 138 0.2163 0.2625 REMARK 3 6 4.0200 - 3.7800 1.00 1274 135 0.2372 0.3014 REMARK 3 7 3.7800 - 3.5900 0.99 1251 140 0.2381 0.3258 REMARK 3 8 3.5900 - 3.4400 0.99 1239 147 0.2751 0.3380 REMARK 3 9 3.4400 - 3.3000 1.00 1252 130 0.2784 0.3329 REMARK 3 10 3.3000 - 3.1900 1.00 1254 141 0.2814 0.3465 REMARK 3 11 3.1900 - 3.0900 1.00 1260 140 0.2924 0.3525 REMARK 3 12 3.0900 - 3.0000 1.00 1267 134 0.2916 0.3362 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) : 0.407 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 30.104 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 63.23 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 57.70 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 : 0.003 5904 REMARK 3 ANGLE : 0.609 8004 REMARK 3 CHIRALITY : 0.044 860 REMARK 3 PLANARITY : 0.004 1048 REMARK 3 DIHEDRAL : 4.715 824 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 44 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 1 THROUGH 17 ) REMARK 3 ORIGIN FOR THE GROUP (A): -1.6152 22.7445 -27.6172 REMARK 3 T TENSOR REMARK 3 T11: 0.0382 T22: 0.4259 REMARK 3 T33: 0.3427 T12: -0.0630 REMARK 3 T13: 0.0954 T23: -0.1011 REMARK 3 L TENSOR REMARK 3 L11: 0.9746 L22: 1.2128 REMARK 3 L33: 2.2097 L12: 0.3672 REMARK 3 L13: 0.5732 L23: 0.0910 REMARK 3 S TENSOR REMARK 3 S11: 0.0500 S12: -0.4019 S13: 0.0904 REMARK 3 S21: 0.0186 S22: 0.2562 S23: 0.1745 REMARK 3 S31: -0.3439 S32: 0.1919 S33: -0.3815 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 18 THROUGH 45 ) REMARK 3 ORIGIN FOR THE GROUP (A): -2.7161 14.2980 -31.8701 REMARK 3 T TENSOR REMARK 3 T11: 0.1196 T22: 0.3638 REMARK 3 T33: 0.2288 T12: 0.1787 REMARK 3 T13: 0.0822 T23: -0.1223 REMARK 3 L TENSOR REMARK 3 L11: 2.6581 L22: 1.1738 REMARK 3 L33: 1.2909 L12: 0.2888 REMARK 3 L13: -0.2456 L23: 0.5375 REMARK 3 S TENSOR REMARK 3 S11: -0.1269 S12: 0.4569 S13: 0.1939 REMARK 3 S21: -0.2570 S22: -0.0031 S23: -0.0378 REMARK 3 S31: -0.2062 S32: -0.1836 S33: 0.0745 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 46 THROUGH 66 ) REMARK 3 ORIGIN FOR THE GROUP (A): -10.2745 7.9937 -25.8224 REMARK 3 T TENSOR REMARK 3 T11: 0.5133 T22: 0.5041 REMARK 3 T33: 0.5859 T12: -0.0224 REMARK 3 T13: 0.5034 T23: 0.2426 REMARK 3 L TENSOR REMARK 3 L11: 0.4307 L22: 0.3057 REMARK 3 L33: 2.4033 L12: 0.2495 REMARK 3 L13: -0.7886 L23: -0.2770 REMARK 3 S TENSOR REMARK 3 S11: -0.0403 S12: 0.0286 S13: -0.1388 REMARK 3 S21: 0.1137 S22: 0.0007 S23: 0.0483 REMARK 3 S31: 0.3661 S32: -0.6680 S33: 0.0691 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 67 THROUGH 72 ) REMARK 3 ORIGIN FOR THE GROUP (A): -12.4888 16.1322 -28.6743 REMARK 3 T TENSOR REMARK 3 T11: 0.0562 T22: 0.5782 REMARK 3 T33: 0.5631 T12: 0.0276 REMARK 3 T13: 0.0342 T23: -0.0610 REMARK 3 L TENSOR REMARK 3 L11: 1.4421 L22: 0.2730 REMARK 3 L33: 0.6763 L12: 0.0850 REMARK 3 L13: 0.1132 L23: -0.1381 REMARK 3 S TENSOR REMARK 3 S11: 0.0160 S12: 0.0229 S13: 0.1819 REMARK 3 S21: 0.0134 S22: 0.0955 S23: 0.0252 REMARK 3 S31: -0.0179 S32: -0.0774 S33: 0.0325 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 73 THROUGH 82 ) REMARK 3 ORIGIN FOR THE GROUP (A): -11.3586 20.2567 -32.4390 REMARK 3 T TENSOR REMARK 3 T11: 0.4288 T22: 0.4566 REMARK 3 T33: 0.4011 T12: -0.2462 REMARK 3 T13: 0.1773 T23: -0.0977 REMARK 3 L TENSOR REMARK 3 L11: 3.0499 L22: 4.3895 REMARK 3 L33: 4.8928 L12: -0.1869 REMARK 3 L13: -2.8491 L23: -2.7076 REMARK 3 S TENSOR REMARK 3 S11: -0.4348 S12: 0.3634 S13: -0.1774 REMARK 3 S21: -0.7492 S22: 0.6656 S23: 0.0915 REMARK 3 S31: 0.5817 S32: -0.5207 S33: -0.0968 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 82A THROUGH 100 ) REMARK 3 ORIGIN FOR THE GROUP (A): -2.8440 13.2884 -29.6210 REMARK 3 T TENSOR REMARK 3 T11: 0.1944 T22: 0.2596 REMARK 3 T33: 0.2959 T12: 0.0929 REMARK 3 T13: -0.0204 T23: 0.0836 REMARK 3 L TENSOR REMARK 3 L11: 2.2369 L22: 1.6592 REMARK 3 L33: 2.8177 L12: 0.2750 REMARK 3 L13: 0.5858 L23: 1.2312 REMARK 3 S TENSOR REMARK 3 S11: -0.2826 S12: -0.5353 S13: -0.3043 REMARK 3 S21: -0.0865 S22: 0.2481 S23: 0.3288 REMARK 3 S31: -0.0143 S32: -0.0935 S33: 0.0338 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 100A THROUGH 112 ) REMARK 3 ORIGIN FOR THE GROUP (A): -0.5166 11.8766 -36.5455 REMARK 3 T TENSOR REMARK 3 T11: 0.2075 T22: 0.1919 REMARK 3 T33: 0.2545 T12: -0.1082 REMARK 3 T13: 0.4359 T23: -0.1434 REMARK 3 L TENSOR REMARK 3 L11: 0.6792 L22: 1.2234 REMARK 3 L33: 3.4474 L12: 0.0749 REMARK 3 L13: -0.3894 L23: 1.1241 REMARK 3 S TENSOR REMARK 3 S11: -0.1329 S12: 0.0980 S13: -0.1332 REMARK 3 S21: -0.2485 S22: 0.1019 S23: -0.0566 REMARK 3 S31: 0.0997 S32: -0.3073 S33: 0.2882 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: CHAIN 'Y' AND (RESID 1 THROUGH 25 ) REMARK 3 ORIGIN FOR THE GROUP (A): -19.4595 39.5767 -14.4440 REMARK 3 T TENSOR REMARK 3 T11: 0.5091 T22: 1.0104 REMARK 3 T33: 0.1800 T12: 0.0697 REMARK 3 T13: 0.0740 T23: 0.0533 REMARK 3 L TENSOR REMARK 3 L11: 1.8773 L22: 1.3933 REMARK 3 L33: 2.6242 L12: -1.5388 REMARK 3 L13: -0.8216 L23: 1.2293 REMARK 3 S TENSOR REMARK 3 S11: -0.1796 S12: -0.3988 S13: -0.2665 REMARK 3 S21: 0.5475 S22: -0.0447 S23: 0.5071 REMARK 3 S31: 0.1321 S32: -1.4367 S33: 0.1342 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: CHAIN 'Y' AND (RESID 26 THROUGH 66 ) REMARK 3 ORIGIN FOR THE GROUP (A): -9.6767 40.3212 -17.1187 REMARK 3 T TENSOR REMARK 3 T11: 0.2990 T22: 0.7381 REMARK 3 T33: 0.3168 T12: -0.0280 REMARK 3 T13: 0.0457 T23: 0.0805 REMARK 3 L TENSOR REMARK 3 L11: 1.2048 L22: 1.6301 REMARK 3 L33: 4.3886 L12: -0.8555 REMARK 3 L13: -1.1838 L23: 1.3686 REMARK 3 S TENSOR REMARK 3 S11: 0.1329 S12: -0.3992 S13: -0.2973 REMARK 3 S21: -0.1256 S22: -0.5527 S23: 0.3669 REMARK 3 S31: -0.5098 S32: -0.5846 S33: 0.1493 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: CHAIN 'V' AND (RESID 1 THROUGH 13 ) REMARK 3 ORIGIN FOR THE GROUP (A): 10.6615 42.1132 -73.5080 REMARK 3 T TENSOR REMARK 3 T11: 0.5874 T22: 1.0453 REMARK 3 T33: 0.2343 T12: 0.2315 REMARK 3 T13: 0.1389 T23: -0.1177 REMARK 3 L TENSOR REMARK 3 L11: 1.7632 L22: 0.9692 REMARK 3 L33: 3.0457 L12: 0.6554 REMARK 3 L13: -1.4428 L23: -1.4987 REMARK 3 S TENSOR REMARK 3 S11: 0.0815 S12: 0.0385 S13: -0.0509 REMARK 3 S21: -0.2927 S22: 0.1439 S23: -0.2585 REMARK 3 S31: -0.1721 S32: 0.4708 S33: -0.0801 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: CHAIN 'V' AND (RESID 14 THROUGH 18 ) REMARK 3 ORIGIN FOR THE GROUP (A): 11.1323 32.1637 -80.6635 REMARK 3 T TENSOR REMARK 3 T11: 0.8223 T22: 1.9433 REMARK 3 T33: 0.9658 T12: 0.1752 REMARK 3 T13: 0.1983 T23: -0.4659 REMARK 3 L TENSOR REMARK 3 L11: 4.1135 L22: 9.6629 REMARK 3 L33: 1.1509 L12: -3.8644 REMARK 3 L13: -1.8889 L23: 0.4671 REMARK 3 S TENSOR REMARK 3 S11: 0.1543 S12: -0.2181 S13: 0.4475 REMARK 3 S21: 0.3696 S22: 0.2230 S23: -0.4693 REMARK 3 S31: -0.2069 S32: 0.2385 S33: -0.3271 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: CHAIN 'V' AND (RESID 19 THROUGH 42 ) REMARK 3 ORIGIN FOR THE GROUP (A): -3.4840 41.6370 -67.4367 REMARK 3 T TENSOR REMARK 3 T11: 0.2507 T22: 0.2403 REMARK 3 T33: 0.2138 T12: 0.1244 REMARK 3 T13: -0.0439 T23: 0.0412 REMARK 3 L TENSOR REMARK 3 L11: 4.3638 L22: 1.5758 REMARK 3 L33: 5.3719 L12: -0.3834 REMARK 3 L13: -3.2071 L23: 1.5019 REMARK 3 S TENSOR REMARK 3 S11: -0.0598 S12: 0.7471 S13: -0.1493 REMARK 3 S21: 0.2253 S22: -0.1112 S23: -0.5307 REMARK 3 S31: 0.6089 S32: -0.4700 S33: 0.0500 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: CHAIN 'V' AND (RESID 43 THROUGH 52 ) REMARK 3 ORIGIN FOR THE GROUP (A): -5.5513 32.5411 -74.9387 REMARK 3 T TENSOR REMARK 3 T11: 1.1643 T22: 0.6314 REMARK 3 T33: 0.8219 T12: -0.2868 REMARK 3 T13: -0.0164 T23: -0.3178 REMARK 3 L TENSOR REMARK 3 L11: 1.1366 L22: 2.0609 REMARK 3 L33: 1.2667 L12: -1.4987 REMARK 3 L13: -1.1221 L23: 1.3583 REMARK 3 S TENSOR REMARK 3 S11: -0.0143 S12: 0.3690 S13: -0.2940 REMARK 3 S21: -0.0384 S22: 0.1062 S23: 0.1533 REMARK 3 S31: 0.1886 S32: 0.0989 S33: 0.0706 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: CHAIN 'V' AND (RESID 53 THROUGH 66 ) REMARK 3 ORIGIN FOR THE GROUP (A): 1.6296 43.2914 -78.7782 REMARK 3 T TENSOR REMARK 3 T11: 0.7756 T22: 0.8476 REMARK 3 T33: 0.3282 T12: -0.1631 REMARK 3 T13: 0.1676 T23: -0.0681 REMARK 3 L TENSOR REMARK 3 L11: 2.3835 L22: 2.7816 REMARK 3 L33: 2.0748 L12: 2.4441 REMARK 3 L13: 0.5640 L23: -0.1497 REMARK 3 S TENSOR REMARK 3 S11: -0.2590 S12: 0.1139 S13: -0.0746 REMARK 3 S21: 0.0667 S22: 0.3084 S23: -0.1806 REMARK 3 S31: -0.1012 S32: 0.3932 S33: -0.1140 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: CHAIN 'X' AND (RESID 1 THROUGH 13 ) REMARK 3 ORIGIN FOR THE GROUP (A): -18.2010 7.1808 -8.2568 REMARK 3 T TENSOR REMARK 3 T11: 0.9867 T22: 1.2820 REMARK 3 T33: 0.5222 T12: 0.0549 REMARK 3 T13: 0.0685 T23: 0.2049 REMARK 3 L TENSOR REMARK 3 L11: 1.0390 L22: 2.5649 REMARK 3 L33: 0.4605 L12: -1.6323 REMARK 3 L13: 0.6906 L23: -1.0875 REMARK 3 S TENSOR REMARK 3 S11: -0.4372 S12: 0.4809 S13: 0.0239 REMARK 3 S21: 0.3136 S22: 0.0079 S23: -0.5534 REMARK 3 S31: 0.0192 S32: -0.0516 S33: 0.3370 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: CHAIN 'X' AND (RESID 14 THROUGH 18 ) REMARK 3 ORIGIN FOR THE GROUP (A): -12.1234 16.6791 -3.5264 REMARK 3 T TENSOR REMARK 3 T11: 1.7363 T22: 1.7246 REMARK 3 T33: 1.1940 T12: -0.3161 REMARK 3 T13: 0.4739 T23: 0.0660 REMARK 3 L TENSOR REMARK 3 L11: 3.5073 L22: 2.2455 REMARK 3 L33: 9.9917 L12: -1.3999 REMARK 3 L13: -1.3407 L23: 1.3916 REMARK 3 S TENSOR REMARK 3 S11: -0.0631 S12: 0.6487 S13: -0.1489 REMARK 3 S21: -0.6454 S22: -0.1250 S23: -0.2867 REMARK 3 S31: -0.0188 S32: 0.1327 S33: 0.1757 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: CHAIN 'X' AND (RESID 19 THROUGH 25 ) REMARK 3 ORIGIN FOR THE GROUP (A): -27.1999 12.6397 -2.0365 REMARK 3 T TENSOR REMARK 3 T11: 0.6209 T22: 0.8248 REMARK 3 T33: 0.3585 T12: 0.0067 REMARK 3 T13: 0.1228 T23: -0.1589 REMARK 3 L TENSOR REMARK 3 L11: 3.8364 L22: 1.2777 REMARK 3 L33: 1.4935 L12: -1.8216 REMARK 3 L13: 1.1085 L23: -0.8312 REMARK 3 S TENSOR REMARK 3 S11: -0.2052 S12: -0.2089 S13: 0.0944 REMARK 3 S21: 0.0331 S22: -0.1844 S23: 0.0612 REMARK 3 S31: 0.1148 S32: 0.3155 S33: 0.3174 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: CHAIN 'X' AND (RESID 26 THROUGH 42 ) REMARK 3 ORIGIN FOR THE GROUP (A): -35.6831 9.5054 -6.5691 REMARK 3 T TENSOR REMARK 3 T11: 0.5145 T22: 0.7130 REMARK 3 T33: 0.2916 T12: 0.0321 REMARK 3 T13: 0.1714 T23: -0.0050 REMARK 3 L TENSOR REMARK 3 L11: 0.4148 L22: 0.6665 REMARK 3 L33: 0.0368 L12: -0.2523 REMARK 3 L13: 0.0336 L23: -0.1536 REMARK 3 S TENSOR REMARK 3 S11: 0.1998 S12: -0.7126 S13: 0.2284 REMARK 3 S21: 0.4462 S22: -0.0402 S23: -0.1092 REMARK 3 S31: -0.1930 S32: 0.2184 S33: -0.0918 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: CHAIN 'X' AND (RESID 43 THROUGH 52 ) REMARK 3 ORIGIN FOR THE GROUP (A): -28.6043 19.6941 1.5870 REMARK 3 T TENSOR REMARK 3 T11: 1.1338 T22: 0.7792 REMARK 3 T33: 1.2964 T12: -0.3082 REMARK 3 T13: -0.4398 T23: -0.1544 REMARK 3 L TENSOR REMARK 3 L11: 2.3541 L22: 0.6041 REMARK 3 L33: 0.9801 L12: 0.2304 REMARK 3 L13: 1.0836 L23: -0.4235 REMARK 3 S TENSOR REMARK 3 S11: -0.2083 S12: 0.1131 S13: 0.0460 REMARK 3 S21: 0.1591 S22: -0.4383 S23: -0.6611 REMARK 3 S31: -0.1320 S32: -0.0953 S33: 0.5707 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: CHAIN 'X' AND (RESID 53 THROUGH 57 ) REMARK 3 ORIGIN FOR THE GROUP (A): -26.5303 11.8694 3.5771 REMARK 3 T TENSOR REMARK 3 T11: 0.7910 T22: 1.0989 REMARK 3 T33: 0.4859 T12: 0.0775 REMARK 3 T13: -0.3896 T23: 0.0717 REMARK 3 L TENSOR REMARK 3 L11: 7.6198 L22: 7.8583 REMARK 3 L33: 5.4821 L12: -3.0325 REMARK 3 L13: 1.6553 L23: -0.4491 REMARK 3 S TENSOR REMARK 3 S11: -0.0422 S12: 0.1867 S13: 0.0369 REMARK 3 S21: -0.1443 S22: 0.0585 S23: 0.4284 REMARK 3 S31: -0.3192 S32: -0.3197 S33: -0.0641 REMARK 3 TLS GROUP : 21 REMARK 3 SELECTION: CHAIN 'X' AND (RESID 58 THROUGH 66 ) REMARK 3 ORIGIN FOR THE GROUP (A): -20.3974 4.9741 -0.2025 REMARK 3 T TENSOR REMARK 3 T11: 0.4950 T22: 0.8456 REMARK 3 T33: 0.4341 T12: 0.1439 REMARK 3 T13: -0.3953 T23: -0.2863 REMARK 3 L TENSOR REMARK 3 L11: 0.6190 L22: 0.0621 REMARK 3 L33: 0.0201 L12: 0.0389 REMARK 3 L13: -0.1026 L23: 0.0076 REMARK 3 S TENSOR REMARK 3 S11: -0.0856 S12: 0.0104 S13: 0.1010 REMARK 3 S21: 0.2351 S22: 0.0638 S23: -0.3370 REMARK 3 S31: -0.2821 S32: 0.5161 S33: -0.0009 REMARK 3 TLS GROUP : 22 REMARK 3 SELECTION: CHAIN 'Z' AND (RESID 1 THROUGH 13 ) REMARK 3 ORIGIN FOR THE GROUP (A): -22.0222 6.2288 -54.0691 REMARK 3 T TENSOR REMARK 3 T11: 0.7275 T22: 1.4201 REMARK 3 T33: 1.0991 T12: 0.0892 REMARK 3 T13: 0.4983 T23: 0.1419 REMARK 3 L TENSOR REMARK 3 L11: 0.7017 L22: 1.9746 REMARK 3 L33: 0.4031 L12: -0.2277 REMARK 3 L13: 0.5295 L23: -0.2657 REMARK 3 S TENSOR REMARK 3 S11: -0.0353 S12: -0.3216 S13: 0.1910 REMARK 3 S21: 0.2188 S22: 0.4085 S23: 0.6091 REMARK 3 S31: 0.0477 S32: -0.0561 S33: -0.3062 REMARK 3 TLS GROUP : 23 REMARK 3 SELECTION: CHAIN 'Z' AND (RESID 14 THROUGH 25 ) REMARK 3 ORIGIN FOR THE GROUP (A): -18.4741 12.6160 -60.3379 REMARK 3 T TENSOR REMARK 3 T11: 0.6161 T22: 1.0818 REMARK 3 T33: 0.2203 T12: 0.2715 REMARK 3 T13: -0.0018 T23: 0.0352 REMARK 3 L TENSOR REMARK 3 L11: 0.7042 L22: 0.6766 REMARK 3 L33: 0.5522 L12: -0.2779 REMARK 3 L13: -0.0386 L23: 0.0483 REMARK 3 S TENSOR REMARK 3 S11: -0.0005 S12: -0.2879 S13: 0.0511 REMARK 3 S21: -0.2004 S22: -0.1532 S23: 0.2137 REMARK 3 S31: -0.3110 S32: -0.8923 S33: -0.1122 REMARK 3 TLS GROUP : 24 REMARK 3 SELECTION: CHAIN 'Z' AND (RESID 26 THROUGH 42 ) REMARK 3 ORIGIN FOR THE GROUP (A): -4.6233 7.8353 -56.0838 REMARK 3 T TENSOR REMARK 3 T11: 0.3540 T22: 0.3281 REMARK 3 T33: 0.3292 T12: 0.0565 REMARK 3 T13: -0.0170 T23: -0.0817 REMARK 3 L TENSOR REMARK 3 L11: 1.1888 L22: 2.2450 REMARK 3 L33: 2.4331 L12: 0.7026 REMARK 3 L13: 0.5974 L23: -1.3149 REMARK 3 S TENSOR REMARK 3 S11: -0.2697 S12: -0.2093 S13: 0.1692 REMARK 3 S21: -0.7268 S22: -0.2947 S23: 0.2213 REMARK 3 S31: -0.2017 S32: -0.4316 S33: 0.3276 REMARK 3 TLS GROUP : 25 REMARK 3 SELECTION: CHAIN 'Z' AND (RESID 43 THROUGH 52 ) REMARK 3 ORIGIN FOR THE GROUP (A): -11.4944 17.5282 -64.9579 REMARK 3 T TENSOR REMARK 3 T11: 1.0774 T22: 0.3036 REMARK 3 T33: 0.8861 T12: 0.0046 REMARK 3 T13: -0.2380 T23: 0.0067 REMARK 3 L TENSOR REMARK 3 L11: 1.4557 L22: 1.4979 REMARK 3 L33: 2.2712 L12: -0.6941 REMARK 3 L13: 0.1429 L23: -0.8676 REMARK 3 S TENSOR REMARK 3 S11: -0.0769 S12: 0.0249 S13: -0.4054 REMARK 3 S21: 0.3561 S22: -0.4462 S23: -0.1091 REMARK 3 S31: 0.2745 S32: -0.1241 S33: 0.3765 REMARK 3 TLS GROUP : 26 REMARK 3 SELECTION: CHAIN 'Z' AND (RESID 53 THROUGH 57 ) REMARK 3 ORIGIN FOR THE GROUP (A): -13.9238 9.7480 -66.4383 REMARK 3 T TENSOR REMARK 3 T11: 0.6710 T22: 0.7554 REMARK 3 T33: 0.6518 T12: -0.1464 REMARK 3 T13: -0.1009 T23: 0.0472 REMARK 3 L TENSOR REMARK 3 L11: 2.7593 L22: 8.4098 REMARK 3 L33: 7.0829 L12: 0.1265 REMARK 3 L13: 4.2610 L23: 0.9795 REMARK 3 S TENSOR REMARK 3 S11: -0.0222 S12: 0.5487 S13: -0.9422 REMARK 3 S21: -0.0805 S22: 0.3919 S23: 0.5294 REMARK 3 S31: 0.4268 S32: -0.4350 S33: -0.3300 REMARK 3 TLS GROUP : 27 REMARK 3 SELECTION: CHAIN 'Z' AND (RESID 58 THROUGH 66 ) REMARK 3 ORIGIN FOR THE GROUP (A): -20.1348 3.4748 -61.8822 REMARK 3 T TENSOR REMARK 3 T11: 0.7138 T22: 1.3353 REMARK 3 T33: 0.9069 T12: -0.4231 REMARK 3 T13: -0.3592 T23: 0.3284 REMARK 3 L TENSOR REMARK 3 L11: 3.2601 L22: 2.6715 REMARK 3 L33: 5.1481 L12: 0.7586 REMARK 3 L13: 2.8214 L23: -0.7830 REMARK 3 S TENSOR REMARK 3 S11: 0.1537 S12: 0.5662 S13: -0.0991 REMARK 3 S21: -0.2482 S22: 0.4129 S23: 0.4470 REMARK 3 S31: 0.1342 S32: -0.3996 S33: -0.4190 REMARK 3 TLS GROUP : 28 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 1 THROUGH 45 ) REMARK 3 ORIGIN FOR THE GROUP (A): -38.0979 17.3877 -32.6587 REMARK 3 T TENSOR REMARK 3 T11: 0.3777 T22: 0.4475 REMARK 3 T33: 0.3127 T12: 0.0360 REMARK 3 T13: 0.1650 T23: 0.0687 REMARK 3 L TENSOR REMARK 3 L11: 1.1426 L22: 1.6947 REMARK 3 L33: 3.5208 L12: -0.6288 REMARK 3 L13: 1.1918 L23: 0.0674 REMARK 3 S TENSOR REMARK 3 S11: -0.2771 S12: -0.1490 S13: -0.3223 REMARK 3 S21: 0.2283 S22: 0.4407 S23: 0.1612 REMARK 3 S31: -0.6617 S32: -0.0084 S33: -0.1186 REMARK 3 TLS GROUP : 29 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 46 THROUGH 66 ) REMARK 3 ORIGIN FOR THE GROUP (A): -30.5245 7.7683 -36.9315 REMARK 3 T TENSOR REMARK 3 T11: 0.4859 T22: 0.7224 REMARK 3 T33: 0.4036 T12: 0.0277 REMARK 3 T13: 0.6272 T23: -0.0284 REMARK 3 L TENSOR REMARK 3 L11: 0.6759 L22: 0.0479 REMARK 3 L33: 0.7777 L12: -0.0477 REMARK 3 L13: -0.3573 L23: -0.0310 REMARK 3 S TENSOR REMARK 3 S11: 0.0877 S12: 0.0266 S13: 0.0341 REMARK 3 S21: -0.0071 S22: 0.0641 S23: -0.0472 REMARK 3 S31: 0.0434 S32: 0.4720 S33: 0.2165 REMARK 3 TLS GROUP : 30 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 67 THROUGH 72 ) REMARK 3 ORIGIN FOR THE GROUP (A): -28.0227 15.9100 -34.4744 REMARK 3 T TENSOR REMARK 3 T11: 0.4259 T22: 0.8332 REMARK 3 T33: 0.4991 T12: -0.2535 REMARK 3 T13: 0.1418 T23: -0.0416 REMARK 3 L TENSOR REMARK 3 L11: 3.5959 L22: 5.5276 REMARK 3 L33: 7.2538 L12: 3.4760 REMARK 3 L13: 0.7541 L23: 0.3154 REMARK 3 S TENSOR REMARK 3 S11: -0.1769 S12: -1.3669 S13: 0.5370 REMARK 3 S21: 0.3428 S22: -0.6800 S23: 0.1124 REMARK 3 S31: -0.1280 S32: 1.2536 S33: 0.8030 REMARK 3 TLS GROUP : 31 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 73 THROUGH 82 ) REMARK 3 ORIGIN FOR THE GROUP (A): -28.9781 20.2590 -30.9395 REMARK 3 T TENSOR REMARK 3 T11: 0.3894 T22: 0.4841 REMARK 3 T33: 0.2749 T12: -0.0226 REMARK 3 T13: 0.0128 T23: -0.0393 REMARK 3 L TENSOR REMARK 3 L11: 7.6411 L22: 7.0914 REMARK 3 L33: 3.4167 L12: 2.5514 REMARK 3 L13: -4.7247 L23: -3.3344 REMARK 3 S TENSOR REMARK 3 S11: -0.1713 S12: -0.3678 S13: 0.0522 REMARK 3 S21: 1.1403 S22: -0.5005 S23: -0.4344 REMARK 3 S31: 0.2470 S32: 1.6360 S33: 0.6741 REMARK 3 TLS GROUP : 32 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 82A THROUGH 100 ) REMARK 3 ORIGIN FOR THE GROUP (A): -37.6458 13.4144 -33.2369 REMARK 3 T TENSOR REMARK 3 T11: 0.4042 T22: 0.5587 REMARK 3 T33: 0.3969 T12: 0.0378 REMARK 3 T13: 0.1516 T23: -0.0728 REMARK 3 L TENSOR REMARK 3 L11: 0.4892 L22: 1.7883 REMARK 3 L33: 3.8071 L12: -0.0839 REMARK 3 L13: 0.3861 L23: -2.4630 REMARK 3 S TENSOR REMARK 3 S11: 0.1398 S12: -0.0767 S13: 0.1646 REMARK 3 S21: 0.2137 S22: 0.1958 S23: 0.0282 REMARK 3 S31: -0.3376 S32: 0.2008 S33: -0.2697 REMARK 3 TLS GROUP : 33 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 100A THROUGH 112 ) REMARK 3 ORIGIN FOR THE GROUP (A): -39.8426 12.3478 -26.1980 REMARK 3 T TENSOR REMARK 3 T11: 0.0399 T22: 0.6172 REMARK 3 T33: 0.4106 T12: 0.1391 REMARK 3 T13: 0.1165 T23: -0.0021 REMARK 3 L TENSOR REMARK 3 L11: 1.1656 L22: 2.8924 REMARK 3 L33: 4.7907 L12: -0.6522 REMARK 3 L13: 0.6655 L23: -3.2585 REMARK 3 S TENSOR REMARK 3 S11: -0.1213 S12: -0.5753 S13: 0.3823 REMARK 3 S21: -0.1168 S22: 0.0547 S23: -0.2929 REMARK 3 S31: 0.1563 S32: -0.1941 S33: 0.0118 REMARK 3 TLS GROUP : 34 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 1 THROUGH 17 ) REMARK 3 ORIGIN FOR THE GROUP (A): -19.3897 27.9435 -51.0207 REMARK 3 T TENSOR REMARK 3 T11: 0.5690 T22: 0.1495 REMARK 3 T33: 0.3317 T12: -0.0845 REMARK 3 T13: 0.1429 T23: -0.0710 REMARK 3 L TENSOR REMARK 3 L11: 0.4082 L22: 1.9877 REMARK 3 L33: 2.1398 L12: -0.0794 REMARK 3 L13: 0.1003 L23: 1.0470 REMARK 3 S TENSOR REMARK 3 S11: 0.0057 S12: 0.2289 S13: -0.5511 REMARK 3 S21: -0.0504 S22: 0.2038 S23: 0.0052 REMARK 3 S31: 0.4727 S32: -0.0778 S33: -0.2025 REMARK 3 TLS GROUP : 35 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 18 THROUGH 45 ) REMARK 3 ORIGIN FOR THE GROUP (A): -19.0484 36.1191 -46.1376 REMARK 3 T TENSOR REMARK 3 T11: 0.1641 T22: 0.6391 REMARK 3 T33: 0.3582 T12: -0.2134 REMARK 3 T13: 0.0083 T23: -0.1889 REMARK 3 L TENSOR REMARK 3 L11: 1.0287 L22: 1.0946 REMARK 3 L33: 1.9835 L12: 0.4388 REMARK 3 L13: -0.2949 L23: -0.7574 REMARK 3 S TENSOR REMARK 3 S11: -0.0142 S12: -0.2570 S13: 0.1023 REMARK 3 S21: 0.0609 S22: -0.1391 S23: -0.1852 REMARK 3 S31: -0.0427 S32: 0.0902 S33: 0.0152 REMARK 3 TLS GROUP : 36 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 46 THROUGH 66 ) REMARK 3 ORIGIN FOR THE GROUP (A): -29.6440 40.7484 -45.8941 REMARK 3 T TENSOR REMARK 3 T11: 0.2444 T22: 0.3975 REMARK 3 T33: 0.5156 T12: 0.0523 REMARK 3 T13: 0.0282 T23: 0.1156 REMARK 3 L TENSOR REMARK 3 L11: 4.3748 L22: 3.7498 REMARK 3 L33: 7.0374 L12: 0.0873 REMARK 3 L13: 0.1972 L23: -1.6658 REMARK 3 S TENSOR REMARK 3 S11: -0.2962 S12: -0.0571 S13: 0.6018 REMARK 3 S21: 0.3519 S22: 0.6416 S23: 0.9231 REMARK 3 S31: -0.5685 S32: -1.0359 S33: -0.3085 REMARK 3 TLS GROUP : 37 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 67 THROUGH 72 ) REMARK 3 ORIGIN FOR THE GROUP (A): -28.3138 32.4029 -43.0996 REMARK 3 T TENSOR REMARK 3 T11: 0.4574 T22: 0.2992 REMARK 3 T33: 0.8068 T12: -0.1246 REMARK 3 T13: 0.1578 T23: 0.2194 REMARK 3 L TENSOR REMARK 3 L11: 4.8140 L22: 1.7420 REMARK 3 L33: 2.7862 L12: 2.7289 REMARK 3 L13: -1.1134 L23: 0.0735 REMARK 3 S TENSOR REMARK 3 S11: 0.1346 S12: -0.4515 S13: -0.3467 REMARK 3 S21: 0.0646 S22: -0.2067 S23: -0.3558 REMARK 3 S31: 0.2371 S32: 0.0866 S33: 0.2408 REMARK 3 TLS GROUP : 38 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 73 THROUGH 82 ) REMARK 3 ORIGIN FOR THE GROUP (A): -24.3821 28.6624 -41.1451 REMARK 3 T TENSOR REMARK 3 T11: 0.1772 T22: 0.3050 REMARK 3 T33: 0.5934 T12: -0.1184 REMARK 3 T13: 0.2003 T23: -0.0761 REMARK 3 L TENSOR REMARK 3 L11: 7.0315 L22: 3.4131 REMARK 3 L33: 6.9020 L12: 2.0658 REMARK 3 L13: 4.0844 L23: -0.4467 REMARK 3 S TENSOR REMARK 3 S11: 0.3003 S12: -1.0628 S13: -0.2860 REMARK 3 S21: 0.1150 S22: 0.0260 S23: 0.0347 REMARK 3 S31: 0.4110 S32: -0.9131 S33: -0.3781 REMARK 3 TLS GROUP : 39 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 82A THROUGH 100 ) REMARK 3 ORIGIN FOR THE GROUP (A): -20.7156 37.0333 -47.7157 REMARK 3 T TENSOR REMARK 3 T11: 0.3252 T22: 0.2218 REMARK 3 T33: 0.4007 T12: -0.1553 REMARK 3 T13: 0.0554 T23: 0.2078 REMARK 3 L TENSOR REMARK 3 L11: 2.6998 L22: 1.3232 REMARK 3 L33: 5.2520 L12: 1.3429 REMARK 3 L13: 2.8972 L23: 1.6055 REMARK 3 S TENSOR REMARK 3 S11: -0.0742 S12: -0.2118 S13: -0.0160 REMARK 3 S21: -0.3521 S22: 0.0472 S23: -0.1234 REMARK 3 S31: 0.3235 S32: -0.6651 S33: 0.1530 REMARK 3 TLS GROUP : 40 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 100A THROUGH 112 ) REMARK 3 ORIGIN FOR THE GROUP (A): -14.9181 39.0101 -43.4710 REMARK 3 T TENSOR REMARK 3 T11: 0.2189 T22: 0.1793 REMARK 3 T33: 0.4478 T12: 0.0939 REMARK 3 T13: 0.0548 T23: -0.0968 REMARK 3 L TENSOR REMARK 3 L11: 1.4256 L22: 3.1643 REMARK 3 L33: 9.1585 L12: 1.2391 REMARK 3 L13: 2.5646 L23: 4.4487 REMARK 3 S TENSOR REMARK 3 S11: 0.1694 S12: -0.0168 S13: -0.0569 REMARK 3 S21: 0.0559 S22: 0.1441 S23: -0.5133 REMARK 3 S31: 0.1852 S32: -0.1999 S33: -0.2622 REMARK 3 TLS GROUP : 41 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 1 THROUGH 45 ) REMARK 3 ORIGIN FOR THE GROUP (A): 6.8080 32.5981 -42.0605 REMARK 3 T TENSOR REMARK 3 T11: 0.4700 T22: 0.4013 REMARK 3 T33: 0.4083 T12: 0.1093 REMARK 3 T13: 0.2238 T23: -0.1160 REMARK 3 L TENSOR REMARK 3 L11: 1.6543 L22: 0.1993 REMARK 3 L33: 2.4322 L12: 0.0712 REMARK 3 L13: -0.0882 L23: -0.0921 REMARK 3 S TENSOR REMARK 3 S11: 0.0725 S12: 0.7564 S13: -0.0970 REMARK 3 S21: -0.2191 S22: -0.2505 S23: 0.1746 REMARK 3 S31: 0.2064 S32: -0.4049 S33: 0.0918 REMARK 3 TLS GROUP : 42 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 46 THROUGH 66 ) REMARK 3 ORIGIN FOR THE GROUP (A): 17.6084 39.7372 -43.5721 REMARK 3 T TENSOR REMARK 3 T11: 0.3281 T22: 0.2493 REMARK 3 T33: 0.3479 T12: -0.0316 REMARK 3 T13: 0.0567 T23: 0.0877 REMARK 3 L TENSOR REMARK 3 L11: 5.4120 L22: 3.1254 REMARK 3 L33: 6.4213 L12: -0.3608 REMARK 3 L13: 0.6939 L23: 0.8045 REMARK 3 S TENSOR REMARK 3 S11: -0.6424 S12: 0.9238 S13: 0.2275 REMARK 3 S21: 0.0644 S22: 0.2420 S23: -0.4335 REMARK 3 S31: -0.7080 S32: 0.3301 S33: 0.3143 REMARK 3 TLS GROUP : 43 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 67 THROUGH 72 ) REMARK 3 ORIGIN FOR THE GROUP (A): 15.9909 31.5993 -46.7351 REMARK 3 T TENSOR REMARK 3 T11: 0.1666 T22: 0.7058 REMARK 3 T33: 0.4652 T12: 0.1529 REMARK 3 T13: 0.0460 T23: -0.1644 REMARK 3 L TENSOR REMARK 3 L11: 7.9681 L22: 2.0914 REMARK 3 L33: 2.8415 L12: -1.0210 REMARK 3 L13: -1.7187 L23: 0.2506 REMARK 3 S TENSOR REMARK 3 S11: 0.0289 S12: 1.0334 S13: -0.3788 REMARK 3 S21: -0.2431 S22: -0.1227 S23: 0.2351 REMARK 3 S31: 0.1048 S32: -0.3034 S33: 0.3234 REMARK 3 TLS GROUP : 44 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 73 THROUGH 112 ) REMARK 3 ORIGIN FOR THE GROUP (A): 7.1295 35.4195 -44.9989 REMARK 3 T TENSOR REMARK 3 T11: 0.3490 T22: 0.4615 REMARK 3 T33: 0.3129 T12: -0.0483 REMARK 3 T13: 0.2231 T23: 0.0561 REMARK 3 L TENSOR REMARK 3 L11: 1.3439 L22: 1.7830 REMARK 3 L33: 2.5827 L12: -1.3324 REMARK 3 L13: 1.4910 L23: -0.8670 REMARK 3 S TENSOR REMARK 3 S11: 0.1043 S12: 0.3723 S13: -0.0657 REMARK 3 S21: -0.2118 S22: -0.2952 S23: 0.0790 REMARK 3 S31: 0.0910 S32: 0.3507 S33: 0.1251 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : 2 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 "B" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "C" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "D" 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 "V" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "X" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "Y" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "Z" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 9GCN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 02-AUG-24. REMARK 100 THE DEPOSITION ID IS D_1292140649. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 18-DEC-22 REMARK 200 TEMPERATURE (KELVIN) : 293 REMARK 200 PH : 2-2.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : MAX IV REMARK 200 BEAMLINE : BIOMAX REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.976254 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : PIXEL REMARK 200 DETECTOR MANUFACTURER : DECTRIS EIGER X 16M REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XSCALE REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 16807 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.000 REMARK 200 RESOLUTION RANGE LOW (A) : 37.820 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.5 REMARK 200 DATA REDUNDANCY : 3.600 REMARK 200 R MERGE (I) : 0.28000 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 6.4900 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) : 3.18 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 2.110 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: NULL REMARK 200 REMARK 200 REMARK: THE CRISTAS WERE SMALL, REGULAR, SPIKES. REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 51.80 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.55 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 1.5 MM TRIS AND 6.5 MM NACL, 17% (W/V) REMARK 280 PEG1500. 20% (V/V) GLYCEROL AS CRYOPRESERVATIVE., VAPOR REMARK 280 DIFFUSION, SITTING DROP, TEMPERATURE 298.15K 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 43.00500 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: OCTAMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: OCTAMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: D, Y, V, X, Z, 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 SER D 113 REMARK 465 THR Y 67 REMARK 465 ARG Y 68 REMARK 465 LYS Y 69 REMARK 465 ARG Y 70 REMARK 465 PRO Y 71 REMARK 465 THR V 67 REMARK 465 ARG V 68 REMARK 465 LYS V 69 REMARK 465 ARG V 70 REMARK 465 PRO V 71 REMARK 465 THR X 67 REMARK 465 ARG X 68 REMARK 465 LYS X 69 REMARK 465 ARG X 70 REMARK 465 PRO X 71 REMARK 465 THR Z 67 REMARK 465 ARG Z 68 REMARK 465 LYS Z 69 REMARK 465 ARG Z 70 REMARK 465 PRO Z 71 REMARK 465 SER A 113 REMARK 465 SER B 113 REMARK 465 SER C 113 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 H GLY C 15 O LEU C 82C 1.51 REMARK 500 O GLN C 1 H ASP C 27 1.52 REMARK 500 HH22 ARG D 75 O ARG B 75 1.54 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 GLU D 61 1.09 -64.60 REMARK 500 ALA D 88 175.62 175.08 REMARK 500 ILE Y 9 48.85 39.31 REMARK 500 ASP Y 27 -156.88 -111.70 REMARK 500 ILE V 9 47.88 38.48 REMARK 500 ASP V 27 -159.29 -109.54 REMARK 500 ILE X 9 47.91 39.19 REMARK 500 ASP X 27 -158.34 -111.06 REMARK 500 ILE Z 9 48.58 39.43 REMARK 500 ASP Z 27 -157.74 -110.84 REMARK 500 GLU A 61 1.64 -64.78 REMARK 500 ALA A 88 175.08 174.80 REMARK 500 GLU B 61 2.26 -63.93 REMARK 500 ALA B 88 175.89 174.47 REMARK 500 ALA C 88 175.98 174.18 REMARK 500 REMARK 500 REMARK: NULL DBREF 9GCN D 1 113 PDB 9GCN 9GCN 1 113 DBREF 9GCN Y 1 71 UNP P01391 3L21_NAJKA 1 71 DBREF 9GCN V 1 71 UNP P01391 3L21_NAJKA 1 71 DBREF 9GCN X 1 71 UNP P01391 3L21_NAJKA 1 71 DBREF 9GCN Z 1 71 UNP P01391 3L21_NAJKA 1 71 DBREF 9GCN A 1 113 PDB 9GCN 9GCN 1 113 DBREF 9GCN B 1 113 PDB 9GCN 9GCN 1 113 DBREF 9GCN C 1 113 PDB 9GCN 9GCN 1 113 SEQRES 1 D 123 GLN VAL GLN LEU GLN GLU SER GLY GLY GLY LEU VAL GLN SEQRES 2 D 123 PRO GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY SEQRES 3 D 123 ASP ILE GLY GLY LEU LYS GLN MET GLY TRP TYR ARG GLN SEQRES 4 D 123 ALA PRO GLY HIS GLN ARG GLU LEU VAL ALA VAL LYS ARG SEQRES 5 D 123 ASN GLU ASN GLU ALA ASN TYR THR GLU SER VAL LYS GLY SEQRES 6 D 123 ARG PHE THR ILE SER ARG ASP ASN ALA ARG LYS MET VAL SEQRES 7 D 123 TYR LEU GLN MET ASN SER LEU LYS PRO GLU ASP THR ALA SEQRES 8 D 123 VAL TYR TYR CYS ASN ALA VAL VAL GLY ASN TRP TYR THR SEQRES 9 D 123 SER GLY TYR TYR GLU ASP THR TYR TRP GLY GLN GLY THR SEQRES 10 D 123 GLN VAL THR VAL SER SER SEQRES 1 Y 71 ILE ARG CYS PHE ILE THR PRO ASP ILE THR SER LYS ASP SEQRES 2 Y 71 CYS PRO ASN GLY HIS VAL CYS TYR THR LYS THR TRP CYS SEQRES 3 Y 71 ASP ALA PHE CYS SER ILE ARG GLY LYS ARG VAL ASP LEU SEQRES 4 Y 71 GLY CYS ALA ALA THR CYS PRO THR VAL LYS THR GLY VAL SEQRES 5 Y 71 ASP ILE GLN CYS CYS SER THR ASP ASN CYS ASN PRO PHE SEQRES 6 Y 71 PRO THR ARG LYS ARG PRO SEQRES 1 V 71 ILE ARG CYS PHE ILE THR PRO ASP ILE THR SER LYS ASP SEQRES 2 V 71 CYS PRO ASN GLY HIS VAL CYS TYR THR LYS THR TRP CYS SEQRES 3 V 71 ASP ALA PHE CYS SER ILE ARG GLY LYS ARG VAL ASP LEU SEQRES 4 V 71 GLY CYS ALA ALA THR CYS PRO THR VAL LYS THR GLY VAL SEQRES 5 V 71 ASP ILE GLN CYS CYS SER THR ASP ASN CYS ASN PRO PHE SEQRES 6 V 71 PRO THR ARG LYS ARG PRO SEQRES 1 X 71 ILE ARG CYS PHE ILE THR PRO ASP ILE THR SER LYS ASP SEQRES 2 X 71 CYS PRO ASN GLY HIS VAL CYS TYR THR LYS THR TRP CYS SEQRES 3 X 71 ASP ALA PHE CYS SER ILE ARG GLY LYS ARG VAL ASP LEU SEQRES 4 X 71 GLY CYS ALA ALA THR CYS PRO THR VAL LYS THR GLY VAL SEQRES 5 X 71 ASP ILE GLN CYS CYS SER THR ASP ASN CYS ASN PRO PHE SEQRES 6 X 71 PRO THR ARG LYS ARG PRO SEQRES 1 Z 71 ILE ARG CYS PHE ILE THR PRO ASP ILE THR SER LYS ASP SEQRES 2 Z 71 CYS PRO ASN GLY HIS VAL CYS TYR THR LYS THR TRP CYS SEQRES 3 Z 71 ASP ALA PHE CYS SER ILE ARG GLY LYS ARG VAL ASP LEU SEQRES 4 Z 71 GLY CYS ALA ALA THR CYS PRO THR VAL LYS THR GLY VAL SEQRES 5 Z 71 ASP ILE GLN CYS CYS SER THR ASP ASN CYS ASN PRO PHE SEQRES 6 Z 71 PRO THR ARG LYS ARG PRO SEQRES 1 A 123 GLN VAL GLN LEU GLN GLU SER GLY GLY GLY LEU VAL GLN SEQRES 2 A 123 PRO GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY SEQRES 3 A 123 ASP ILE GLY GLY LEU LYS GLN MET GLY TRP TYR ARG GLN SEQRES 4 A 123 ALA PRO GLY HIS GLN ARG GLU LEU VAL ALA VAL LYS ARG SEQRES 5 A 123 ASN GLU ASN GLU ALA ASN TYR THR GLU SER VAL LYS GLY SEQRES 6 A 123 ARG PHE THR ILE SER ARG ASP ASN ALA ARG LYS MET VAL SEQRES 7 A 123 TYR LEU GLN MET ASN SER LEU LYS PRO GLU ASP THR ALA SEQRES 8 A 123 VAL TYR TYR CYS ASN ALA VAL VAL GLY ASN TRP TYR THR SEQRES 9 A 123 SER GLY TYR TYR GLU ASP THR TYR TRP GLY GLN GLY THR SEQRES 10 A 123 GLN VAL THR VAL SER SER SEQRES 1 B 123 GLN VAL GLN LEU GLN GLU SER GLY GLY GLY LEU VAL GLN SEQRES 2 B 123 PRO GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY SEQRES 3 B 123 ASP ILE GLY GLY LEU LYS GLN MET GLY TRP TYR ARG GLN SEQRES 4 B 123 ALA PRO GLY HIS GLN ARG GLU LEU VAL ALA VAL LYS ARG SEQRES 5 B 123 ASN GLU ASN GLU ALA ASN TYR THR GLU SER VAL LYS GLY SEQRES 6 B 123 ARG PHE THR ILE SER ARG ASP ASN ALA ARG LYS MET VAL SEQRES 7 B 123 TYR LEU GLN MET ASN SER LEU LYS PRO GLU ASP THR ALA SEQRES 8 B 123 VAL TYR TYR CYS ASN ALA VAL VAL GLY ASN TRP TYR THR SEQRES 9 B 123 SER GLY TYR TYR GLU ASP THR TYR TRP GLY GLN GLY THR SEQRES 10 B 123 GLN VAL THR VAL SER SER SEQRES 1 C 123 GLN VAL GLN LEU GLN GLU SER GLY GLY GLY LEU VAL GLN SEQRES 2 C 123 PRO GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY SEQRES 3 C 123 ASP ILE GLY GLY LEU LYS GLN MET GLY TRP TYR ARG GLN SEQRES 4 C 123 ALA PRO GLY HIS GLN ARG GLU LEU VAL ALA VAL LYS ARG SEQRES 5 C 123 ASN GLU ASN GLU ALA ASN TYR THR GLU SER VAL LYS GLY SEQRES 6 C 123 ARG PHE THR ILE SER ARG ASP ASN ALA ARG LYS MET VAL SEQRES 7 C 123 TYR LEU GLN MET ASN SER LEU LYS PRO GLU ASP THR ALA SEQRES 8 C 123 VAL TYR TYR CYS ASN ALA VAL VAL GLY ASN TRP TYR THR SEQRES 9 C 123 SER GLY TYR TYR GLU ASP THR TYR TRP GLY GLN GLY THR SEQRES 10 C 123 GLN VAL THR VAL SER SER FORMUL 9 HOH *(H2 O) HELIX 1 AA1 LYS D 83 THR D 87 5 5 HELIX 2 AA2 LYS A 83 THR A 87 5 5 HELIX 3 AA3 LYS B 83 THR B 87 5 5 HELIX 4 AA4 LYS C 83 THR C 87 5 5 SHEET 1 AA1 4 VAL D 2 SER D 7 0 SHEET 2 AA1 4 LEU D 18 GLY D 26 -1 O ALA D 23 N GLN D 5 SHEET 3 AA1 4 MET D 77 MET D 82 -1 O MET D 82 N LEU D 18 SHEET 4 AA1 4 PHE D 67 ASP D 72 -1 N THR D 68 O GLN D 81 SHEET 1 AA2 6 GLY D 10 VAL D 12 0 SHEET 2 AA2 6 THR D 107 VAL D 111 1 O THR D 110 N GLY D 10 SHEET 3 AA2 6 ALA D 88 TYR D 100 -1 N TYR D 90 O THR D 107 SHEET 4 AA2 6 LEU D 31 GLN D 39 -1 N GLN D 39 O VAL D 89 SHEET 5 AA2 6 GLU D 46 ARG D 52 -1 O GLU D 46 N ARG D 38 SHEET 6 AA2 6 ASN D 58 TYR D 59 -1 O ASN D 58 N VAL D 50 SHEET 1 AA3 4 GLY D 10 VAL D 12 0 SHEET 2 AA3 4 THR D 107 VAL D 111 1 O THR D 110 N GLY D 10 SHEET 3 AA3 4 ALA D 88 TYR D 100 -1 N TYR D 90 O THR D 107 SHEET 4 AA3 4 GLY D 100C TRP D 103 -1 O TYR D 102 N ALA D 94 SHEET 1 AA4 2 ARG Y 2 ILE Y 5 0 SHEET 2 AA4 2 THR Y 10 ASP Y 13 -1 O LYS Y 12 N CYS Y 3 SHEET 1 AA5 3 ARG Y 36 ALA Y 42 0 SHEET 2 AA5 3 VAL Y 19 TRP Y 25 -1 N LYS Y 23 O ASP Y 38 SHEET 3 AA5 3 ASP Y 53 CYS Y 57 -1 O CYS Y 57 N CYS Y 20 SHEET 1 AA6 2 ARG V 2 ILE V 5 0 SHEET 2 AA6 2 THR V 10 ASP V 13 -1 O LYS V 12 N CYS V 3 SHEET 1 AA7 3 ARG V 36 ALA V 42 0 SHEET 2 AA7 3 VAL V 19 TRP V 25 -1 N LYS V 23 O ASP V 38 SHEET 3 AA7 3 ASP V 53 CYS V 57 -1 O CYS V 57 N CYS V 20 SHEET 1 AA8 2 ARG X 2 ILE X 5 0 SHEET 2 AA8 2 THR X 10 ASP X 13 -1 O LYS X 12 N CYS X 3 SHEET 1 AA9 3 ARG X 36 ALA X 42 0 SHEET 2 AA9 3 VAL X 19 TRP X 25 -1 N TYR X 21 O GLY X 40 SHEET 3 AA9 3 ASP X 53 CYS X 57 -1 O CYS X 57 N CYS X 20 SHEET 1 AB1 2 ARG Z 2 ILE Z 5 0 SHEET 2 AB1 2 THR Z 10 ASP Z 13 -1 O LYS Z 12 N CYS Z 3 SHEET 1 AB2 3 ARG Z 36 ALA Z 42 0 SHEET 2 AB2 3 VAL Z 19 TRP Z 25 -1 N LYS Z 23 O ASP Z 38 SHEET 3 AB2 3 ASP Z 53 CYS Z 57 -1 O CYS Z 57 N CYS Z 20 SHEET 1 AB3 4 VAL A 2 SER A 7 0 SHEET 2 AB3 4 LEU A 18 GLY A 26 -1 O ALA A 23 N GLN A 5 SHEET 3 AB3 4 MET A 77 MET A 82 -1 O MET A 82 N LEU A 18 SHEET 4 AB3 4 PHE A 67 ASP A 72 -1 N SER A 70 O TYR A 79 SHEET 1 AB4 6 GLY A 10 VAL A 12 0 SHEET 2 AB4 6 THR A 107 VAL A 111 1 O THR A 110 N GLY A 10 SHEET 3 AB4 6 ALA A 88 TYR A 100 -1 N TYR A 90 O THR A 107 SHEET 4 AB4 6 LEU A 31 GLN A 39 -1 N GLN A 39 O VAL A 89 SHEET 5 AB4 6 GLU A 46 ARG A 52 -1 O GLU A 46 N ARG A 38 SHEET 6 AB4 6 ASN A 58 TYR A 59 -1 O ASN A 58 N VAL A 50 SHEET 1 AB5 4 GLY A 10 VAL A 12 0 SHEET 2 AB5 4 THR A 107 VAL A 111 1 O THR A 110 N GLY A 10 SHEET 3 AB5 4 ALA A 88 TYR A 100 -1 N TYR A 90 O THR A 107 SHEET 4 AB5 4 GLY A 100C TRP A 103 -1 O TYR A 102 N ALA A 94 SHEET 1 AB6 4 VAL B 2 SER B 7 0 SHEET 2 AB6 4 LEU B 18 GLY B 26 -1 O ALA B 23 N GLN B 5 SHEET 3 AB6 4 MET B 77 MET B 82 -1 O LEU B 80 N LEU B 20 SHEET 4 AB6 4 PHE B 67 ASP B 72 -1 N THR B 68 O GLN B 81 SHEET 1 AB7 6 GLY B 10 VAL B 12 0 SHEET 2 AB7 6 THR B 107 VAL B 111 1 O THR B 110 N GLY B 10 SHEET 3 AB7 6 ALA B 88 TYR B 100 -1 N TYR B 90 O THR B 107 SHEET 4 AB7 6 LEU B 31 GLN B 39 -1 N GLN B 39 O VAL B 89 SHEET 5 AB7 6 GLU B 46 ARG B 52 -1 O GLU B 46 N ARG B 38 SHEET 6 AB7 6 ASN B 58 TYR B 59 -1 O ASN B 58 N VAL B 50 SHEET 1 AB8 4 GLY B 10 VAL B 12 0 SHEET 2 AB8 4 THR B 107 VAL B 111 1 O THR B 110 N GLY B 10 SHEET 3 AB8 4 ALA B 88 TYR B 100 -1 N TYR B 90 O THR B 107 SHEET 4 AB8 4 GLY B 100C TRP B 103 -1 O TYR B 102 N ALA B 94 SHEET 1 AB9 4 VAL C 2 SER C 7 0 SHEET 2 AB9 4 LEU C 18 GLY C 26 -1 O ALA C 23 N GLN C 5 SHEET 3 AB9 4 MET C 77 MET C 82 -1 O LEU C 80 N LEU C 20 SHEET 4 AB9 4 PHE C 67 ASP C 72 -1 N THR C 68 O GLN C 81 SHEET 1 AC1 6 GLY C 10 VAL C 12 0 SHEET 2 AC1 6 THR C 107 VAL C 111 1 O THR C 110 N GLY C 10 SHEET 3 AC1 6 ALA C 88 TYR C 100 -1 N TYR C 90 O THR C 107 SHEET 4 AC1 6 LEU C 31 GLN C 39 -1 N GLN C 39 O VAL C 89 SHEET 5 AC1 6 GLU C 46 ARG C 52 -1 O GLU C 46 N ARG C 38 SHEET 6 AC1 6 ASN C 58 TYR C 59 -1 O ASN C 58 N VAL C 50 SHEET 1 AC2 4 GLY C 10 VAL C 12 0 SHEET 2 AC2 4 THR C 107 VAL C 111 1 O THR C 110 N GLY C 10 SHEET 3 AC2 4 ALA C 88 TYR C 100 -1 N TYR C 90 O THR C 107 SHEET 4 AC2 4 GLY C 100C TRP C 103 -1 O TYR C 102 N ALA C 94 SSBOND 1 CYS D 22 CYS D 92 1555 1555 2.04 SSBOND 2 CYS Y 3 CYS Y 20 1555 1555 2.03 SSBOND 3 CYS Y 14 CYS Y 41 1555 1555 2.03 SSBOND 4 CYS Y 26 CYS Y 30 1555 1555 2.04 SSBOND 5 CYS Y 45 CYS Y 56 1555 1555 2.03 SSBOND 6 CYS Y 57 CYS Y 62 1555 1555 2.03 SSBOND 7 CYS V 3 CYS V 20 1555 1555 2.03 SSBOND 8 CYS V 14 CYS V 41 1555 1555 2.03 SSBOND 9 CYS V 26 CYS V 30 1555 1555 2.04 SSBOND 10 CYS V 45 CYS V 56 1555 1555 2.03 SSBOND 11 CYS V 57 CYS V 62 1555 1555 2.03 SSBOND 12 CYS X 3 CYS X 20 1555 1555 2.03 SSBOND 13 CYS X 14 CYS X 41 1555 1555 2.03 SSBOND 14 CYS X 26 CYS X 30 1555 1555 2.04 SSBOND 15 CYS X 45 CYS X 56 1555 1555 2.04 SSBOND 16 CYS X 57 CYS X 62 1555 1555 2.03 SSBOND 17 CYS Z 3 CYS Z 20 1555 1555 2.03 SSBOND 18 CYS Z 14 CYS Z 41 1555 1555 2.03 SSBOND 19 CYS Z 26 CYS Z 30 1555 1555 2.05 SSBOND 20 CYS Z 45 CYS Z 56 1555 1555 2.03 SSBOND 21 CYS Z 57 CYS Z 62 1555 1555 2.03 SSBOND 22 CYS A 22 CYS A 92 1555 1555 2.04 SSBOND 23 CYS B 22 CYS B 92 1555 1555 2.04 SSBOND 24 CYS C 22 CYS C 92 1555 1555 2.03 CISPEP 1 THR Y 6 PRO Y 7 0 -0.28 CISPEP 2 THR V 6 PRO V 7 0 -0.72 CISPEP 3 THR X 6 PRO X 7 0 -0.55 CISPEP 4 THR Z 6 PRO Z 7 0 0.11 CRYST1 65.370 86.010 75.920 90.00 94.88 90.00 P 1 21 1 8 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.015298 0.000000 0.001306 0.00000 SCALE2 0.000000 0.011627 0.000000 0.00000 SCALE3 0.000000 0.000000 0.013220 0.00000 MTRIX1 1 -0.763925 0.215362 0.608308 -32.13480 1 MTRIX2 1 -0.216189 -0.973604 0.073194 44.37189 1 MTRIX3 1 0.608014 -0.075595 0.790319 2.43784 1 MTRIX1 2 0.763578 -0.250321 -0.595221 20.81075 1 MTRIX2 2 -0.218402 -0.967593 0.126746 45.25013 1 MTRIX3 2 -0.607659 0.033217 -0.793503 -91.67087 1 MTRIX1 3 -0.999450 0.025942 0.020652 -40.17353 1 MTRIX2 3 0.024854 0.998375 -0.051283 -0.85226 1 MTRIX3 3 -0.021949 -0.050742 -0.998471 -62.95170 1 MTRIX1 4 0.793419 -0.171965 -0.583879 -62.38730 1 MTRIX2 4 -0.188743 -0.981486 0.032590 52.93749 1 MTRIX3 4 -0.578673 0.084346 -0.811187 -65.30245 1 MTRIX1 5 -0.997788 0.066374 0.003781 -14.67727 1 MTRIX2 5 0.066329 0.997738 -0.010968 -0.98354 1 MTRIX3 5 -0.004500 -0.010693 -0.999933 -88.69393 1 MTRIX1 6 -0.792850 0.136579 0.593915 24.27567 1 MTRIX2 6 -0.113355 -0.990607 0.076479 54.84221 1 MTRIX3 6 0.598782 -0.006687 0.800884 -1.27092 1