HEADER IMMUNE SYSTEM 14-APR-23 8SI1 TITLE ARA H 6 16A8 COMPLEX COMPND MOL_ID: 1; COMPND 2 MOLECULE: 16A8 LIGHT CHAIN; COMPND 3 CHAIN: L, A, C; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: 16A8 HEAVY CHAIN; COMPND 7 CHAIN: H, B, D; COMPND 8 ENGINEERED: YES; COMPND 9 MOL_ID: 3; COMPND 10 MOLECULE: CONGLUTIN; COMPND 11 CHAIN: E, G, F; COMPND 12 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: HOMO SAPIENS; SOURCE 6 EXPRESSION_SYSTEM_COMMON: HUMAN; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 9606; SOURCE 8 EXPRESSION_SYSTEM_CELL_LINE: EXPI293; SOURCE 9 MOL_ID: 2; SOURCE 10 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 11 ORGANISM_COMMON: HUMAN; SOURCE 12 ORGANISM_TAXID: 9606; SOURCE 13 EXPRESSION_SYSTEM: HOMO SAPIENS; SOURCE 14 EXPRESSION_SYSTEM_COMMON: HUMAN; SOURCE 15 EXPRESSION_SYSTEM_TAXID: 9606; SOURCE 16 EXPRESSION_SYSTEM_CELL_LINE: EXPI293; SOURCE 17 MOL_ID: 3; SOURCE 18 ORGANISM_SCIENTIFIC: ARACHIS HYPOGAEA; SOURCE 19 ORGANISM_COMMON: PEANUT; SOURCE 20 ORGANISM_TAXID: 3818; SOURCE 21 EXPRESSION_SYSTEM: CRICETULUS GRISEUS; SOURCE 22 EXPRESSION_SYSTEM_COMMON: CHINESE HAMSTER; SOURCE 23 EXPRESSION_SYSTEM_TAXID: 10029; SOURCE 24 EXPRESSION_SYSTEM_CELL_LINE: OVARY KEYWDS ALLERGY, PEANUT, ANTIBODY, IMMUNE SYSTEM EXPDTA X-RAY DIFFRACTION AUTHOR B.W.SPILLER,R.A.SHREM REVDAT 1 25-DEC-24 8SI1 0 JRNL AUTH S.A.SMITH,R.A.SHREM,B.B.C.LANCA,J.ZHANG,J.J.W.WONG,D.CROOTE, JRNL AUTH 2 R.S.PEEBLES JR,B.W.SPILLER JRNL TITL ANTIGENIC DETERMINANTS OF PEANUT INDUCED ANAPHYLAXIS JRNL REF J CLIN IMMUNOL 2024 REMARK 2 REMARK 2 RESOLUTION. 3.20 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) : 3.20 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 52.78 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340 REMARK 3 COMPLETENESS FOR RANGE (%) : 92.6 REMARK 3 NUMBER OF REFLECTIONS : 36411 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.250 REMARK 3 R VALUE (WORKING SET) : 0.247 REMARK 3 FREE R VALUE : 0.300 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.770 REMARK 3 FREE R VALUE TEST SET COUNT : 1738 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 52.7800 - 7.3100 0.99 3265 163 0.2355 0.2818 REMARK 3 2 7.3100 - 5.8100 1.00 3199 133 0.2786 0.3657 REMARK 3 3 5.8100 - 5.0700 1.00 3142 162 0.2292 0.2860 REMARK 3 4 5.0700 - 4.6100 1.00 3127 144 0.1989 0.2320 REMARK 3 5 4.6100 - 4.2800 1.00 3079 168 0.1972 0.2286 REMARK 3 6 4.2800 - 4.0300 1.00 3140 140 0.2318 0.3029 REMARK 3 7 4.0300 - 3.8300 0.80 2451 134 0.2781 0.3430 REMARK 3 8 3.8300 - 3.6700 0.95 2737 164 0.2872 0.3287 REMARK 3 9 3.6500 - 3.5200 0.97 2886 144 0.2828 0.3533 REMARK 3 10 3.5200 - 3.4000 0.49 1485 86 0.2916 0.3133 REMARK 3 11 3.4000 - 3.2900 1.00 3084 149 0.3344 0.4267 REMARK 3 12 3.2900 - 3.2000 1.00 3078 151 0.3768 0.4096 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.486 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 32.013 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 134.9 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 : 0.002 11666 REMARK 3 ANGLE : 0.520 15838 REMARK 3 CHIRALITY : 0.042 1790 REMARK 3 PLANARITY : 0.004 2056 REMARK 3 DIHEDRAL : 7.388 1582 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 52 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 2 THROUGH 69 ) REMARK 3 ORIGIN FOR THE GROUP (A): 30.8990 16.3289 -47.7576 REMARK 3 T TENSOR REMARK 3 T11: 0.5088 T22: 0.9415 REMARK 3 T33: 0.6032 T12: 0.0016 REMARK 3 T13: 0.1838 T23: 0.0535 REMARK 3 L TENSOR REMARK 3 L11: 3.1299 L22: 3.4968 REMARK 3 L33: 5.4460 L12: 1.8982 REMARK 3 L13: 0.2141 L23: -1.4355 REMARK 3 S TENSOR REMARK 3 S11: -0.2655 S12: -0.1341 S13: 0.1286 REMARK 3 S21: 0.1929 S22: 0.5346 S23: 0.2249 REMARK 3 S31: -0.7683 S32: -0.8647 S33: -0.4473 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 70 THROUGH 130 ) REMARK 3 ORIGIN FOR THE GROUP (A): 44.9559 18.6228 -42.5526 REMARK 3 T TENSOR REMARK 3 T11: 0.1663 T22: 0.8298 REMARK 3 T33: 0.2295 T12: 0.0530 REMARK 3 T13: 0.1345 T23: 0.0615 REMARK 3 L TENSOR REMARK 3 L11: 1.0521 L22: 2.4671 REMARK 3 L33: 0.9654 L12: 0.6564 REMARK 3 L13: -0.8783 L23: 0.1247 REMARK 3 S TENSOR REMARK 3 S11: 0.6867 S12: 0.2510 S13: 0.1460 REMARK 3 S21: 0.6973 S22: -0.3324 S23: -0.2017 REMARK 3 S31: -0.2326 S32: 0.2983 S33: 3.9153 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 131 THROUGH 200 ) REMARK 3 ORIGIN FOR THE GROUP (A): 62.4993 23.9529 -29.1433 REMARK 3 T TENSOR REMARK 3 T11: 1.5985 T22: 1.3530 REMARK 3 T33: 0.6611 T12: -0.4925 REMARK 3 T13: -0.1342 T23: 0.1845 REMARK 3 L TENSOR REMARK 3 L11: 5.2995 L22: 4.2417 REMARK 3 L33: 2.9678 L12: 1.9018 REMARK 3 L13: 1.3773 L23: -0.7413 REMARK 3 S TENSOR REMARK 3 S11: -0.5409 S12: 0.2885 S13: -0.1387 REMARK 3 S21: 0.3764 S22: -0.0292 S23: -0.4398 REMARK 3 S31: -0.7742 S32: 1.1219 S33: 0.4482 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 201 THROUGH 213 ) REMARK 3 ORIGIN FOR THE GROUP (A): 65.5449 18.0848 -21.4446 REMARK 3 T TENSOR REMARK 3 T11: 1.6992 T22: 1.6751 REMARK 3 T33: 1.0002 T12: -0.3406 REMARK 3 T13: -0.2818 T23: 0.0551 REMARK 3 L TENSOR REMARK 3 L11: 8.4708 L22: 4.9595 REMARK 3 L33: 5.2946 L12: 1.5921 REMARK 3 L13: -3.6563 L23: 1.2842 REMARK 3 S TENSOR REMARK 3 S11: 0.5415 S12: 0.4695 S13: -0.0286 REMARK 3 S21: 1.1565 S22: -0.8442 S23: -0.5059 REMARK 3 S31: -0.7153 S32: 1.7428 S33: 0.7602 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 1 THROUGH 83 ) REMARK 3 ORIGIN FOR THE GROUP (A): 43.0494 27.0312 -65.6214 REMARK 3 T TENSOR REMARK 3 T11: 0.6759 T22: 0.7712 REMARK 3 T33: 0.6046 T12: 0.1554 REMARK 3 T13: 0.0404 T23: 0.0783 REMARK 3 L TENSOR REMARK 3 L11: 5.0029 L22: 4.4048 REMARK 3 L33: 6.8532 L12: 0.9465 REMARK 3 L13: -0.0545 L23: -0.2180 REMARK 3 S TENSOR REMARK 3 S11: 0.1502 S12: 0.8912 S13: 0.2294 REMARK 3 S21: 0.3808 S22: 0.0029 S23: 0.5138 REMARK 3 S31: -0.7034 S32: -0.1782 S33: -0.0773 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 84 THROUGH 132 ) REMARK 3 ORIGIN FOR THE GROUP (A): 47.5844 26.3337 -56.9105 REMARK 3 T TENSOR REMARK 3 T11: 0.7128 T22: 0.7713 REMARK 3 T33: 0.3702 T12: -0.0386 REMARK 3 T13: 0.1306 T23: -0.0100 REMARK 3 L TENSOR REMARK 3 L11: 3.5884 L22: 3.2375 REMARK 3 L33: 5.1513 L12: 0.0534 REMARK 3 L13: 0.4645 L23: -0.6845 REMARK 3 S TENSOR REMARK 3 S11: 0.3175 S12: -0.2638 S13: 0.0627 REMARK 3 S21: 0.3031 S22: -0.0381 S23: 0.0059 REMARK 3 S31: -0.9418 S32: 0.2966 S33: -0.2688 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 133 THROUGH 162 ) REMARK 3 ORIGIN FOR THE GROUP (A): 65.7775 19.3502 -41.4030 REMARK 3 T TENSOR REMARK 3 T11: 0.7411 T22: 1.5142 REMARK 3 T33: 0.3464 T12: -0.3863 REMARK 3 T13: -0.0839 T23: -0.0292 REMARK 3 L TENSOR REMARK 3 L11: 3.8844 L22: 3.2737 REMARK 3 L33: 6.1093 L12: -1.3547 REMARK 3 L13: 1.4216 L23: -3.1680 REMARK 3 S TENSOR REMARK 3 S11: 0.5624 S12: -0.8475 S13: -0.5331 REMARK 3 S21: 0.0339 S22: -0.5782 S23: -0.0077 REMARK 3 S31: 1.0194 S32: 0.5669 S33: -0.9286 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 163 THROUGH 192 ) REMARK 3 ORIGIN FOR THE GROUP (A): 61.6184 20.4664 -42.5076 REMARK 3 T TENSOR REMARK 3 T11: 0.7032 T22: 0.9145 REMARK 3 T33: 0.4840 T12: -0.0912 REMARK 3 T13: 0.0446 T23: -0.0133 REMARK 3 L TENSOR REMARK 3 L11: 4.1861 L22: 9.6622 REMARK 3 L33: 4.4637 L12: -0.6261 REMARK 3 L13: 2.4045 L23: -0.8938 REMARK 3 S TENSOR REMARK 3 S11: 0.6516 S12: 0.3278 S13: 0.0347 REMARK 3 S21: -1.2858 S22: -0.7255 S23: -0.3182 REMARK 3 S31: -0.3848 S32: 1.6317 S33: -0.1788 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 193 THROUGH 205 ) REMARK 3 ORIGIN FOR THE GROUP (A): 71.7682 6.8999 -43.0241 REMARK 3 T TENSOR REMARK 3 T11: 1.0310 T22: 1.3085 REMARK 3 T33: 0.8207 T12: 0.2300 REMARK 3 T13: -0.5957 T23: 0.2989 REMARK 3 L TENSOR REMARK 3 L11: 0.2596 L22: 0.5133 REMARK 3 L33: 0.9840 L12: 0.0025 REMARK 3 L13: -0.4259 L23: 0.3804 REMARK 3 S TENSOR REMARK 3 S11: 0.1175 S12: 0.1594 S13: -0.0722 REMARK 3 S21: 0.0134 S22: -0.1525 S23: -0.0892 REMARK 3 S31: 0.1252 S32: 0.2949 S33: 1.1790 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 206 THROUGH 221 ) REMARK 3 ORIGIN FOR THE GROUP (A): 69.7077 21.1358 -51.3581 REMARK 3 T TENSOR REMARK 3 T11: 0.4810 T22: 1.6449 REMARK 3 T33: 0.5358 T12: -0.1394 REMARK 3 T13: 0.0041 T23: 0.0381 REMARK 3 L TENSOR REMARK 3 L11: 3.2589 L22: 6.8772 REMARK 3 L33: 6.5948 L12: -2.6836 REMARK 3 L13: 1.5110 L23: -3.6561 REMARK 3 S TENSOR REMARK 3 S11: 0.2567 S12: 0.4023 S13: -0.4058 REMARK 3 S21: -0.6905 S22: -0.0240 S23: 0.5227 REMARK 3 S31: 0.5996 S32: 1.5975 S33: 0.0785 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 2 THROUGH 32 ) REMARK 3 ORIGIN FOR THE GROUP (A): 32.1606 -22.0873 -36.0685 REMARK 3 T TENSOR REMARK 3 T11: 1.2272 T22: 0.3757 REMARK 3 T33: 0.9809 T12: -0.0027 REMARK 3 T13: -0.1675 T23: -0.2937 REMARK 3 L TENSOR REMARK 3 L11: 1.3679 L22: 1.8297 REMARK 3 L33: 4.6756 L12: 1.0559 REMARK 3 L13: -1.1245 L23: -2.8120 REMARK 3 S TENSOR REMARK 3 S11: -0.4895 S12: 0.5476 S13: -1.3170 REMARK 3 S21: -0.1682 S22: -0.4702 S23: -0.0655 REMARK 3 S31: 1.6291 S32: 0.4050 S33: -0.5892 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 33 THROUGH 61 ) REMARK 3 ORIGIN FOR THE GROUP (A): 31.2105 -24.1381 -22.6862 REMARK 3 T TENSOR REMARK 3 T11: 1.3842 T22: 0.6532 REMARK 3 T33: 1.4097 T12: -0.0122 REMARK 3 T13: 0.3411 T23: -0.0440 REMARK 3 L TENSOR REMARK 3 L11: 1.5563 L22: 3.3372 REMARK 3 L33: 4.6824 L12: 0.1309 REMARK 3 L13: 0.8088 L23: 3.8322 REMARK 3 S TENSOR REMARK 3 S11: -0.2117 S12: -0.5508 S13: -0.7637 REMARK 3 S21: 1.0267 S22: -0.5704 S23: 0.1405 REMARK 3 S31: 0.6295 S32: -0.6667 S33: 1.1612 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 62 THROUGH 83 ) REMARK 3 ORIGIN FOR THE GROUP (A): 24.7114 -22.9102 -29.7024 REMARK 3 T TENSOR REMARK 3 T11: 1.0003 T22: 0.6391 REMARK 3 T33: 1.3638 T12: -0.0738 REMARK 3 T13: 0.3654 T23: -0.1750 REMARK 3 L TENSOR REMARK 3 L11: 2.9291 L22: 7.3214 REMARK 3 L33: 3.6396 L12: -1.7923 REMARK 3 L13: 1.5749 L23: 2.3673 REMARK 3 S TENSOR REMARK 3 S11: 0.5142 S12: -0.6031 S13: 0.0487 REMARK 3 S21: 1.4745 S22: 0.0084 S23: 0.0068 REMARK 3 S31: -0.5384 S32: 0.9540 S33: -0.1109 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 84 THROUGH 130 ) REMARK 3 ORIGIN FOR THE GROUP (A): 31.4071 -5.4365 -24.7605 REMARK 3 T TENSOR REMARK 3 T11: 1.0958 T22: 0.6790 REMARK 3 T33: 0.4715 T12: -0.1186 REMARK 3 T13: 0.0342 T23: 0.2024 REMARK 3 L TENSOR REMARK 3 L11: 7.5857 L22: 3.6436 REMARK 3 L33: 3.0690 L12: -0.8938 REMARK 3 L13: 0.9204 L23: 0.1590 REMARK 3 S TENSOR REMARK 3 S11: -0.3681 S12: 0.1806 S13: -1.1844 REMARK 3 S21: -1.1075 S22: 0.3038 S23: 0.6341 REMARK 3 S31: 0.1512 S32: 0.4524 S33: 0.0288 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 131 THROUGH 176 ) REMARK 3 ORIGIN FOR THE GROUP (A): 22.6957 9.0522 -25.6228 REMARK 3 T TENSOR REMARK 3 T11: 1.3990 T22: 0.8301 REMARK 3 T33: 0.8795 T12: -0.1740 REMARK 3 T13: -0.2648 T23: 0.2172 REMARK 3 L TENSOR REMARK 3 L11: 4.6660 L22: 5.0104 REMARK 3 L33: 1.1289 L12: -0.2586 REMARK 3 L13: 0.6618 L23: 0.1443 REMARK 3 S TENSOR REMARK 3 S11: -0.1890 S12: 0.5186 S13: 0.1268 REMARK 3 S21: -1.0637 S22: 0.0611 S23: -0.1439 REMARK 3 S31: -1.4136 S32: 0.2793 S33: -0.0074 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 177 THROUGH 213 ) REMARK 3 ORIGIN FOR THE GROUP (A): 20.6141 19.7847 -22.6585 REMARK 3 T TENSOR REMARK 3 T11: 1.4403 T22: 0.4794 REMARK 3 T33: 1.2326 T12: -0.0723 REMARK 3 T13: -0.6387 T23: 0.1758 REMARK 3 L TENSOR REMARK 3 L11: 3.0220 L22: 1.6103 REMARK 3 L33: 5.0007 L12: -2.1834 REMARK 3 L13: -0.4148 L23: 0.5991 REMARK 3 S TENSOR REMARK 3 S11: -0.3320 S12: -0.0470 S13: 1.2463 REMARK 3 S21: -1.4339 S22: 0.2198 S23: 0.0858 REMARK 3 S31: -0.8732 S32: 0.2195 S33: 1.2451 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 1 THROUGH 17 ) REMARK 3 ORIGIN FOR THE GROUP (A): 49.5609 -8.0710 -14.3322 REMARK 3 T TENSOR REMARK 3 T11: 0.4449 T22: 1.1647 REMARK 3 T33: 0.9966 T12: 0.3006 REMARK 3 T13: 0.1346 T23: 0.2790 REMARK 3 L TENSOR REMARK 3 L11: 1.4073 L22: 5.4900 REMARK 3 L33: 1.9102 L12: -1.9932 REMARK 3 L13: 1.0148 L23: 0.3374 REMARK 3 S TENSOR REMARK 3 S11: -0.1615 S12: -0.3856 S13: -0.9231 REMARK 3 S21: 0.3680 S22: 0.3494 S23: -0.1633 REMARK 3 S31: 0.2662 S32: 0.6011 S33: 0.1774 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 18 THROUGH 40 ) REMARK 3 ORIGIN FOR THE GROUP (A): 48.4068 -19.9714 -14.7337 REMARK 3 T TENSOR REMARK 3 T11: 0.8686 T22: 0.7980 REMARK 3 T33: 1.3847 T12: 0.1797 REMARK 3 T13: 0.2816 T23: 0.6346 REMARK 3 L TENSOR REMARK 3 L11: 0.3524 L22: 2.5499 REMARK 3 L33: 3.0419 L12: 0.7531 REMARK 3 L13: 0.9680 L23: 2.6822 REMARK 3 S TENSOR REMARK 3 S11: -0.1190 S12: -1.1038 S13: -1.6388 REMARK 3 S21: 1.5313 S22: -0.0758 S23: 0.0316 REMARK 3 S31: 0.9306 S32: -0.5056 S33: -1.2145 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 41 THROUGH 73 ) REMARK 3 ORIGIN FOR THE GROUP (A): 53.5319 -18.5048 -23.4966 REMARK 3 T TENSOR REMARK 3 T11: 1.1566 T22: 1.0505 REMARK 3 T33: 1.5007 T12: 0.5474 REMARK 3 T13: 0.3196 T23: 0.2043 REMARK 3 L TENSOR REMARK 3 L11: 2.4947 L22: 6.9277 REMARK 3 L33: 5.0322 L12: -1.2966 REMARK 3 L13: 3.3781 L23: -0.0514 REMARK 3 S TENSOR REMARK 3 S11: 0.0693 S12: 0.1908 S13: -1.1609 REMARK 3 S21: -0.7497 S22: -0.1935 S23: -0.6576 REMARK 3 S31: 0.2001 S32: 1.2401 S33: -0.8547 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 74 THROUGH 106 ) REMARK 3 ORIGIN FOR THE GROUP (A): 49.6373 -17.4181 -19.4157 REMARK 3 T TENSOR REMARK 3 T11: 0.6508 T22: 0.8559 REMARK 3 T33: 0.8259 T12: 0.4296 REMARK 3 T13: 0.2931 T23: 0.3282 REMARK 3 L TENSOR REMARK 3 L11: 2.3035 L22: 5.2786 REMARK 3 L33: 2.8310 L12: 0.5351 REMARK 3 L13: 0.7379 L23: -0.5639 REMARK 3 S TENSOR REMARK 3 S11: -0.1582 S12: -0.1167 S13: -0.8389 REMARK 3 S21: 0.3014 S22: 0.2122 S23: 0.0166 REMARK 3 S31: 1.0086 S32: 0.7760 S33: 0.0964 REMARK 3 TLS GROUP : 21 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 107 THROUGH 143 ) REMARK 3 ORIGIN FOR THE GROUP (A): 38.6448 -0.0062 -15.4864 REMARK 3 T TENSOR REMARK 3 T11: 0.9879 T22: 0.7149 REMARK 3 T33: 0.5082 T12: -0.0084 REMARK 3 T13: 0.1316 T23: 0.2846 REMARK 3 L TENSOR REMARK 3 L11: 1.3737 L22: 3.3799 REMARK 3 L33: 0.4440 L12: 0.0187 REMARK 3 L13: 0.3703 L23: -1.0736 REMARK 3 S TENSOR REMARK 3 S11: -0.3421 S12: -0.5392 S13: -0.1757 REMARK 3 S21: 0.0722 S22: -0.1599 S23: -0.6186 REMARK 3 S31: -0.1879 S32: 0.3577 S33: -0.0335 REMARK 3 TLS GROUP : 22 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 144 THROUGH 192 ) REMARK 3 ORIGIN FOR THE GROUP (A): 31.9349 5.5253 -14.8802 REMARK 3 T TENSOR REMARK 3 T11: 0.7751 T22: 0.6074 REMARK 3 T33: 0.4183 T12: -0.1029 REMARK 3 T13: -0.1576 T23: 0.1869 REMARK 3 L TENSOR REMARK 3 L11: 4.8585 L22: 2.5045 REMARK 3 L33: 3.6065 L12: 0.8933 REMARK 3 L13: -3.3385 L23: 1.1697 REMARK 3 S TENSOR REMARK 3 S11: -0.7338 S12: -0.7495 S13: -0.7001 REMARK 3 S21: -0.5458 S22: 0.0736 S23: -0.0056 REMARK 3 S31: 0.5701 S32: 0.3818 S33: 0.3599 REMARK 3 TLS GROUP : 23 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 193 THROUGH 205 ) REMARK 3 ORIGIN FOR THE GROUP (A): 20.0935 6.2109 -2.6787 REMARK 3 T TENSOR REMARK 3 T11: 0.5810 T22: 0.4680 REMARK 3 T33: 0.8735 T12: 0.1026 REMARK 3 T13: 0.1557 T23: -0.0008 REMARK 3 L TENSOR REMARK 3 L11: 5.2155 L22: 4.0290 REMARK 3 L33: 8.2741 L12: -2.5263 REMARK 3 L13: 5.5172 L23: -0.0603 REMARK 3 S TENSOR REMARK 3 S11: -0.0986 S12: -1.0110 S13: -0.0853 REMARK 3 S21: 1.1100 S22: 0.4367 S23: -1.0702 REMARK 3 S31: -0.1867 S32: -1.0987 S33: 0.9344 REMARK 3 TLS GROUP : 24 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 206 THROUGH 220 ) REMARK 3 ORIGIN FOR THE GROUP (A): 37.5985 6.6689 -5.9653 REMARK 3 T TENSOR REMARK 3 T11: 0.8989 T22: 0.9017 REMARK 3 T33: 0.4383 T12: 0.0234 REMARK 3 T13: -0.2343 T23: -0.0599 REMARK 3 L TENSOR REMARK 3 L11: 9.7418 L22: 3.6668 REMARK 3 L33: 6.5501 L12: -0.3799 REMARK 3 L13: -7.9702 L23: -0.0332 REMARK 3 S TENSOR REMARK 3 S11: -1.2293 S12: -1.7304 S13: -0.2295 REMARK 3 S21: 1.2568 S22: 0.1526 S23: -0.5860 REMARK 3 S31: 1.2650 S32: 1.2559 S33: -0.2811 REMARK 3 TLS GROUP : 25 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 3 THROUGH 30 ) REMARK 3 ORIGIN FOR THE GROUP (A): 1.8221 -36.8683 -19.2355 REMARK 3 T TENSOR REMARK 3 T11: 2.0788 T22: 0.8121 REMARK 3 T33: 1.2555 T12: 0.1810 REMARK 3 T13: 0.3445 T23: 0.0272 REMARK 3 L TENSOR REMARK 3 L11: 4.2875 L22: 1.8803 REMARK 3 L33: 5.1043 L12: 0.7790 REMARK 3 L13: -0.4356 L23: -0.2791 REMARK 3 S TENSOR REMARK 3 S11: -0.5823 S12: -0.2147 S13: -0.8094 REMARK 3 S21: 0.9121 S22: 0.6495 S23: -0.4142 REMARK 3 S31: 1.6219 S32: -1.2982 S33: 0.6414 REMARK 3 TLS GROUP : 26 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 31 THROUGH 48 ) REMARK 3 ORIGIN FOR THE GROUP (A): -7.4937 -29.2485 -22.1406 REMARK 3 T TENSOR REMARK 3 T11: 1.5744 T22: 0.8291 REMARK 3 T33: 0.8669 T12: -0.2270 REMARK 3 T13: 0.1668 T23: -0.0108 REMARK 3 L TENSOR REMARK 3 L11: 7.0249 L22: 4.7380 REMARK 3 L33: 2.7270 L12: -0.1380 REMARK 3 L13: 0.6208 L23: 1.0644 REMARK 3 S TENSOR REMARK 3 S11: -0.5668 S12: 0.4211 S13: -0.6502 REMARK 3 S21: 0.0076 S22: 0.0421 S23: -0.6191 REMARK 3 S31: 0.9877 S32: -0.1078 S33: 0.2536 REMARK 3 TLS GROUP : 27 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 49 THROUGH 67 ) REMARK 3 ORIGIN FOR THE GROUP (A): -12.2441 -38.8922 -19.7760 REMARK 3 T TENSOR REMARK 3 T11: 1.8946 T22: 0.5195 REMARK 3 T33: 0.9208 T12: -0.2151 REMARK 3 T13: 0.2125 T23: 0.0597 REMARK 3 L TENSOR REMARK 3 L11: 3.5598 L22: 7.1235 REMARK 3 L33: 1.5819 L12: -4.6319 REMARK 3 L13: 1.4000 L23: -2.8843 REMARK 3 S TENSOR REMARK 3 S11: -0.7877 S12: -0.9918 S13: 0.0652 REMARK 3 S21: 2.7363 S22: 0.3684 S23: 0.4443 REMARK 3 S31: -0.8332 S32: 0.0245 S33: 1.1272 REMARK 3 TLS GROUP : 28 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 68 THROUGH 83 ) REMARK 3 ORIGIN FOR THE GROUP (A): -3.8373 -39.0979 -26.4769 REMARK 3 T TENSOR REMARK 3 T11: 1.3786 T22: 0.7860 REMARK 3 T33: 0.8398 T12: -0.5646 REMARK 3 T13: 0.1856 T23: -0.0222 REMARK 3 L TENSOR REMARK 3 L11: 3.2163 L22: 3.8907 REMARK 3 L33: 4.4319 L12: 1.3113 REMARK 3 L13: -0.7078 L23: 2.5650 REMARK 3 S TENSOR REMARK 3 S11: 0.3773 S12: 0.0121 S13: -0.3573 REMARK 3 S21: -0.4487 S22: 0.7752 S23: 0.5422 REMARK 3 S31: 0.7341 S32: -0.8534 S33: 0.7177 REMARK 3 TLS GROUP : 29 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 84 THROUGH 103 ) REMARK 3 ORIGIN FOR THE GROUP (A): -3.1344 -27.4275 -12.6927 REMARK 3 T TENSOR REMARK 3 T11: 0.9363 T22: 0.8692 REMARK 3 T33: 0.7706 T12: -0.1020 REMARK 3 T13: 0.0795 T23: -0.0175 REMARK 3 L TENSOR REMARK 3 L11: 2.9921 L22: 4.6086 REMARK 3 L33: 3.2006 L12: 0.1233 REMARK 3 L13: -0.8631 L23: 2.4173 REMARK 3 S TENSOR REMARK 3 S11: -0.5355 S12: -0.7378 S13: -0.5005 REMARK 3 S21: 0.2972 S22: -0.9109 S23: -1.0774 REMARK 3 S31: 1.0046 S32: 0.9683 S33: 0.2209 REMARK 3 TLS GROUP : 30 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 104 THROUGH 131 ) REMARK 3 ORIGIN FOR THE GROUP (A): 6.3876 -18.4493 -47.7736 REMARK 3 T TENSOR REMARK 3 T11: 1.7422 T22: 1.0609 REMARK 3 T33: 0.8402 T12: -0.5718 REMARK 3 T13: -0.1408 T23: -0.0463 REMARK 3 L TENSOR REMARK 3 L11: 2.2373 L22: 4.6580 REMARK 3 L33: 4.0938 L12: 0.3995 REMARK 3 L13: -0.4595 L23: -0.5291 REMARK 3 S TENSOR REMARK 3 S11: -0.8172 S12: 0.9940 S13: 0.2500 REMARK 3 S21: -2.6422 S22: 0.2297 S23: -0.2289 REMARK 3 S31: -0.3182 S32: -0.1983 S33: 0.3412 REMARK 3 TLS GROUP : 31 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 132 THROUGH 176 ) REMARK 3 ORIGIN FOR THE GROUP (A): 11.1420 -21.5606 -45.8755 REMARK 3 T TENSOR REMARK 3 T11: 1.5492 T22: 1.0591 REMARK 3 T33: 0.8159 T12: -0.5828 REMARK 3 T13: 0.0601 T23: -0.0852 REMARK 3 L TENSOR REMARK 3 L11: 3.3566 L22: 7.0232 REMARK 3 L33: 5.4849 L12: 0.6731 REMARK 3 L13: 0.6558 L23: 0.0631 REMARK 3 S TENSOR REMARK 3 S11: -0.3507 S12: 0.4785 S13: 0.4047 REMARK 3 S21: -0.2853 S22: -0.0404 S23: -0.1604 REMARK 3 S31: 0.1736 S32: 0.8484 S33: 0.3630 REMARK 3 TLS GROUP : 32 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 177 THROUGH 192 ) REMARK 3 ORIGIN FOR THE GROUP (A): 17.2879 -7.0438 -52.3766 REMARK 3 T TENSOR REMARK 3 T11: 1.8596 T22: 1.2177 REMARK 3 T33: 1.0514 T12: -0.7006 REMARK 3 T13: 0.3153 T23: 0.3034 REMARK 3 L TENSOR REMARK 3 L11: 2.9776 L22: 1.8869 REMARK 3 L33: 0.1636 L12: 2.0278 REMARK 3 L13: -0.4624 L23: -0.5365 REMARK 3 S TENSOR REMARK 3 S11: 0.1682 S12: 0.9564 S13: 0.6584 REMARK 3 S21: -1.1824 S22: 0.0890 S23: -1.2257 REMARK 3 S31: -0.0515 S32: 0.1897 S33: 1.2534 REMARK 3 TLS GROUP : 33 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 193 THROUGH 213 ) REMARK 3 ORIGIN FOR THE GROUP (A): 15.3033 -21.8821 -55.8477 REMARK 3 T TENSOR REMARK 3 T11: 2.0100 T22: 1.3780 REMARK 3 T33: 0.9176 T12: -0.7816 REMARK 3 T13: 0.3027 T23: -0.1142 REMARK 3 L TENSOR REMARK 3 L11: 7.1273 L22: 2.8990 REMARK 3 L33: 0.2826 L12: 1.6578 REMARK 3 L13: -1.4228 L23: -0.2947 REMARK 3 S TENSOR REMARK 3 S11: -0.3083 S12: 0.1437 S13: -0.0163 REMARK 3 S21: -1.0919 S22: -0.2579 S23: -1.2757 REMARK 3 S31: -0.9841 S32: 1.3481 S33: 0.9930 REMARK 3 TLS GROUP : 34 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 2 THROUGH 17 ) REMARK 3 ORIGIN FOR THE GROUP (A): -7.2389 -6.0565 -21.9045 REMARK 3 T TENSOR REMARK 3 T11: 1.6788 T22: 1.1652 REMARK 3 T33: 1.7178 T12: -0.1376 REMARK 3 T13: -0.2257 T23: 0.0166 REMARK 3 L TENSOR REMARK 3 L11: 6.5141 L22: 4.4922 REMARK 3 L33: 2.9401 L12: 3.5221 REMARK 3 L13: 1.3334 L23: 1.4312 REMARK 3 S TENSOR REMARK 3 S11: -0.8794 S12: 0.7122 S13: 1.1840 REMARK 3 S21: -0.1932 S22: 0.7984 S23: 3.0594 REMARK 3 S31: 0.2803 S32: -0.7545 S33: 0.2042 REMARK 3 TLS GROUP : 35 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 18 THROUGH 33 ) REMARK 3 ORIGIN FOR THE GROUP (A): -19.3261 -14.4480 -15.4803 REMARK 3 T TENSOR REMARK 3 T11: 1.5110 T22: 1.4510 REMARK 3 T33: 2.1330 T12: 0.0669 REMARK 3 T13: -0.0961 T23: -0.4443 REMARK 3 L TENSOR REMARK 3 L11: 3.7163 L22: 8.1726 REMARK 3 L33: 5.7363 L12: 5.3947 REMARK 3 L13: -0.7880 L23: -2.5387 REMARK 3 S TENSOR REMARK 3 S11: -0.1563 S12: 0.4444 S13: 1.3490 REMARK 3 S21: 0.4014 S22: 0.5784 S23: 2.3873 REMARK 3 S31: 0.6558 S32: -1.9975 S33: 0.3747 REMARK 3 TLS GROUP : 36 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 34 THROUGH 91 ) REMARK 3 ORIGIN FOR THE GROUP (A): -7.0823 -12.4338 -12.3511 REMARK 3 T TENSOR REMARK 3 T11: 1.2391 T22: 1.0101 REMARK 3 T33: 1.2544 T12: -0.0473 REMARK 3 T13: 0.1238 T23: -0.1628 REMARK 3 L TENSOR REMARK 3 L11: 4.6508 L22: 8.8040 REMARK 3 L33: 4.5036 L12: 1.5789 REMARK 3 L13: -0.7560 L23: 1.9748 REMARK 3 S TENSOR REMARK 3 S11: -0.0412 S12: -0.6830 S13: 0.6735 REMARK 3 S21: 0.1526 S22: -0.4591 S23: 2.3841 REMARK 3 S31: 0.1821 S32: -0.8711 S33: 0.6745 REMARK 3 TLS GROUP : 37 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 92 THROUGH 127 ) REMARK 3 ORIGIN FOR THE GROUP (A): -7.8364 -16.1382 -20.1439 REMARK 3 T TENSOR REMARK 3 T11: 1.2112 T22: 0.7246 REMARK 3 T33: 1.0602 T12: -0.1417 REMARK 3 T13: 0.0054 T23: -0.0807 REMARK 3 L TENSOR REMARK 3 L11: 3.0429 L22: 3.5147 REMARK 3 L33: 4.4750 L12: 0.4483 REMARK 3 L13: -1.7406 L23: -2.1077 REMARK 3 S TENSOR REMARK 3 S11: -0.3343 S12: -0.4926 S13: 0.0991 REMARK 3 S21: -0.3436 S22: -0.1784 S23: 0.7326 REMARK 3 S31: 1.5371 S32: 0.1217 S33: 0.4106 REMARK 3 TLS GROUP : 38 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 128 THROUGH 151 ) REMARK 3 ORIGIN FOR THE GROUP (A): 1.7993 -10.2104 -51.2246 REMARK 3 T TENSOR REMARK 3 T11: 1.2334 T22: 0.9160 REMARK 3 T33: 1.1923 T12: 0.1847 REMARK 3 T13: -0.4721 T23: 0.0496 REMARK 3 L TENSOR REMARK 3 L11: 4.5223 L22: 5.4753 REMARK 3 L33: 6.2600 L12: 2.0882 REMARK 3 L13: -0.9883 L23: 0.7008 REMARK 3 S TENSOR REMARK 3 S11: -0.6705 S12: 0.3742 S13: -1.0617 REMARK 3 S21: -2.0548 S22: -0.3211 S23: 0.3903 REMARK 3 S31: -0.1402 S32: 0.7768 S33: 0.9629 REMARK 3 TLS GROUP : 39 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 152 THROUGH 173 ) REMARK 3 ORIGIN FOR THE GROUP (A): -4.0998 -12.3828 -41.4154 REMARK 3 T TENSOR REMARK 3 T11: 0.9706 T22: 1.1226 REMARK 3 T33: 0.9033 T12: -0.0738 REMARK 3 T13: -0.3544 T23: 0.2265 REMARK 3 L TENSOR REMARK 3 L11: 7.0681 L22: 5.3073 REMARK 3 L33: 4.2845 L12: -2.1995 REMARK 3 L13: -5.3575 L23: 2.6674 REMARK 3 S TENSOR REMARK 3 S11: -0.2560 S12: 2.6786 S13: -0.3806 REMARK 3 S21: -1.2148 S22: -0.0665 S23: 1.8857 REMARK 3 S31: -0.2009 S32: -1.5815 S33: 0.1242 REMARK 3 TLS GROUP : 40 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 174 THROUGH 199 ) REMARK 3 ORIGIN FOR THE GROUP (A): 2.0871 -13.2668 -46.0732 REMARK 3 T TENSOR REMARK 3 T11: 1.1408 T22: 0.4288 REMARK 3 T33: 0.8220 T12: -0.3287 REMARK 3 T13: -0.5052 T23: -0.0641 REMARK 3 L TENSOR REMARK 3 L11: 3.5188 L22: 2.6373 REMARK 3 L33: 1.5118 L12: 0.6152 REMARK 3 L13: -1.6466 L23: 1.0722 REMARK 3 S TENSOR REMARK 3 S11: -0.4703 S12: 0.9694 S13: -0.2642 REMARK 3 S21: -0.7375 S22: -0.1665 S23: 1.1701 REMARK 3 S31: -0.0418 S32: -0.6118 S33: 0.1305 REMARK 3 TLS GROUP : 41 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 200 THROUGH 217 ) REMARK 3 ORIGIN FOR THE GROUP (A): -7.2611 -5.3954 -43.8939 REMARK 3 T TENSOR REMARK 3 T11: 1.1567 T22: 1.4530 REMARK 3 T33: 1.4445 T12: 0.3349 REMARK 3 T13: -0.7880 T23: 0.0528 REMARK 3 L TENSOR REMARK 3 L11: 0.1291 L22: 0.5661 REMARK 3 L33: 1.3371 L12: 0.0724 REMARK 3 L13: 0.2031 L23: -0.6189 REMARK 3 S TENSOR REMARK 3 S11: -0.0738 S12: 0.7433 S13: 0.3103 REMARK 3 S21: -0.0385 S22: 0.1214 S23: 0.2148 REMARK 3 S31: -0.2927 S32: -0.3553 S33: 0.6984 REMARK 3 TLS GROUP : 42 REMARK 3 SELECTION: CHAIN 'E' AND (RESID 2 THROUGH 9 ) REMARK 3 ORIGIN FOR THE GROUP (A): 19.2810 31.0782 -81.7218 REMARK 3 T TENSOR REMARK 3 T11: 2.5266 T22: 1.6175 REMARK 3 T33: 2.1750 T12: 0.8582 REMARK 3 T13: -0.4329 T23: -0.1164 REMARK 3 L TENSOR REMARK 3 L11: 9.4425 L22: 4.3985 REMARK 3 L33: 7.0370 L12: 4.9833 REMARK 3 L13: 0.6160 L23: 3.8151 REMARK 3 S TENSOR REMARK 3 S11: -0.1828 S12: 1.7621 S13: 1.2476 REMARK 3 S21: -1.7443 S22: -0.3585 S23: 0.3821 REMARK 3 S31: 0.0635 S32: -0.1267 S33: -0.2052 REMARK 3 TLS GROUP : 43 REMARK 3 SELECTION: CHAIN 'E' AND (RESID 10 THROUGH 18 ) REMARK 3 ORIGIN FOR THE GROUP (A): 11.0371 17.6475 -82.5348 REMARK 3 T TENSOR REMARK 3 T11: 1.3365 T22: 2.1282 REMARK 3 T33: 2.0089 T12: 0.0419 REMARK 3 T13: -0.9245 T23: 0.3066 REMARK 3 L TENSOR REMARK 3 L11: 2.3539 L22: 1.3511 REMARK 3 L33: 0.8099 L12: -1.6572 REMARK 3 L13: 1.0061 L23: -0.4435 REMARK 3 S TENSOR REMARK 3 S11: 0.0697 S12: 0.6410 S13: 0.1621 REMARK 3 S21: -0.3509 S22: -0.2181 S23: 0.3844 REMARK 3 S31: -0.2346 S32: -0.6291 S33: 0.1283 REMARK 3 TLS GROUP : 44 REMARK 3 SELECTION: CHAIN 'E' AND (RESID 19 THROUGH 60 ) REMARK 3 ORIGIN FOR THE GROUP (A): 18.0804 15.7037 -83.1718 REMARK 3 T TENSOR REMARK 3 T11: 1.5054 T22: 1.9858 REMARK 3 T33: 0.3663 T12: 0.1438 REMARK 3 T13: -0.2081 T23: 0.0043 REMARK 3 L TENSOR REMARK 3 L11: 1.2802 L22: 1.4497 REMARK 3 L33: 1.2460 L12: 0.8475 REMARK 3 L13: -1.0490 L23: -0.1039 REMARK 3 S TENSOR REMARK 3 S11: -0.3419 S12: 0.6084 S13: 0.0812 REMARK 3 S21: -1.1676 S22: -0.1290 S23: -0.1525 REMARK 3 S31: -0.2361 S32: 1.1070 S33: -0.0101 REMARK 3 TLS GROUP : 45 REMARK 3 SELECTION: CHAIN 'E' AND (RESID 61 THROUGH 111 ) REMARK 3 ORIGIN FOR THE GROUP (A): 15.9154 16.9881 -71.0038 REMARK 3 T TENSOR REMARK 3 T11: 0.3128 T22: 2.1511 REMARK 3 T33: 0.9323 T12: -0.0085 REMARK 3 T13: -0.1065 T23: 0.3563 REMARK 3 L TENSOR REMARK 3 L11: 2.2328 L22: 0.8149 REMARK 3 L33: 0.3732 L12: 1.0205 REMARK 3 L13: 0.5313 L23: 0.1968 REMARK 3 S TENSOR REMARK 3 S11: -0.0725 S12: -1.0781 S13: 0.5081 REMARK 3 S21: 0.3234 S22: 0.1969 S23: 0.2786 REMARK 3 S31: -0.0256 S32: -0.6981 S33: 0.8103 REMARK 3 TLS GROUP : 46 REMARK 3 SELECTION: CHAIN 'G' AND (RESID 2 THROUGH 47 ) REMARK 3 ORIGIN FOR THE GROUP (A): -25.2369 -31.6343 11.4557 REMARK 3 T TENSOR REMARK 3 T11: 2.5021 T22: 2.0293 REMARK 3 T33: 1.8018 T12: -0.1446 REMARK 3 T13: 0.6323 T23: -0.1470 REMARK 3 L TENSOR REMARK 3 L11: 7.8401 L22: 9.3166 REMARK 3 L33: 3.2826 L12: -3.3389 REMARK 3 L13: 2.0075 L23: 2.6591 REMARK 3 S TENSOR REMARK 3 S11: -1.2080 S12: -0.9937 S13: -1.0072 REMARK 3 S21: 0.9666 S22: 0.8877 S23: 0.0249 REMARK 3 S31: 0.9469 S32: -1.4538 S33: 1.2049 REMARK 3 TLS GROUP : 47 REMARK 3 SELECTION: CHAIN 'G' AND (RESID 48 THROUGH 60 ) REMARK 3 ORIGIN FOR THE GROUP (A): -26.5351 -21.4640 6.9037 REMARK 3 T TENSOR REMARK 3 T11: 2.1317 T22: 2.0287 REMARK 3 T33: 1.9995 T12: 0.2508 REMARK 3 T13: 1.0937 T23: -0.6529 REMARK 3 L TENSOR REMARK 3 L11: 5.0141 L22: 2.6710 REMARK 3 L33: 5.8044 L12: -2.8904 REMARK 3 L13: -2.1839 L23: 2.3265 REMARK 3 S TENSOR REMARK 3 S11: -0.7179 S12: 0.5090 S13: -1.3619 REMARK 3 S21: -0.1335 S22: -0.2332 S23: 0.2230 REMARK 3 S31: 0.8712 S32: -0.8736 S33: -1.0158 REMARK 3 TLS GROUP : 48 REMARK 3 SELECTION: CHAIN 'G' AND (RESID 61 THROUGH 107 ) REMARK 3 ORIGIN FOR THE GROUP (A): -20.2151 -33.3372 1.6051 REMARK 3 T TENSOR REMARK 3 T11: 2.0986 T22: 2.0431 REMARK 3 T33: 1.6581 T12: -0.1389 REMARK 3 T13: 0.9047 T23: -0.2444 REMARK 3 L TENSOR REMARK 3 L11: 4.6592 L22: 7.8490 REMARK 3 L33: 3.8114 L12: 2.5050 REMARK 3 L13: 3.5000 L23: -0.5725 REMARK 3 S TENSOR REMARK 3 S11: -0.8246 S12: -0.7470 S13: -0.3678 REMARK 3 S21: 0.0344 S22: 0.3544 S23: 1.6899 REMARK 3 S31: 1.3926 S32: -1.4369 S33: 0.8590 REMARK 3 TLS GROUP : 49 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 3 THROUGH 21 ) REMARK 3 ORIGIN FOR THE GROUP (A): 59.1944 -49.6848 -24.1324 REMARK 3 T TENSOR REMARK 3 T11: 2.2705 T22: 1.5878 REMARK 3 T33: 4.4671 T12: 0.8260 REMARK 3 T13: -0.4421 T23: -0.3035 REMARK 3 L TENSOR REMARK 3 L11: 1.6819 L22: 2.2167 REMARK 3 L33: 2.4150 L12: -1.5142 REMARK 3 L13: -0.5705 L23: 0.1429 REMARK 3 S TENSOR REMARK 3 S11: -0.2257 S12: 0.4792 S13: -0.4807 REMARK 3 S21: -0.5682 S22: -1.1150 S23: 0.3232 REMARK 3 S31: -0.0941 S32: -0.2899 S33: -2.7088 REMARK 3 TLS GROUP : 50 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 22 THROUGH 51 ) REMARK 3 ORIGIN FOR THE GROUP (A): 54.0329 -53.0094 -16.2410 REMARK 3 T TENSOR REMARK 3 T11: 1.5047 T22: 1.8958 REMARK 3 T33: 1.8502 T12: 0.3609 REMARK 3 T13: -0.0285 T23: 0.2223 REMARK 3 L TENSOR REMARK 3 L11: 1.1129 L22: 8.7857 REMARK 3 L33: 8.2416 L12: 2.9834 REMARK 3 L13: 2.0538 L23: 6.3428 REMARK 3 S TENSOR REMARK 3 S11: 1.7343 S12: 0.7991 S13: -0.5393 REMARK 3 S21: 0.6571 S22: -0.4103 S23: 0.4022 REMARK 3 S31: 1.8334 S32: 0.3052 S33: -0.4513 REMARK 3 TLS GROUP : 51 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 52 THROUGH 61 ) REMARK 3 ORIGIN FOR THE GROUP (A): 60.0737 -40.5587 -15.4809 REMARK 3 T TENSOR REMARK 3 T11: 2.2705 T22: 1.7153 REMARK 3 T33: 2.0417 T12: 0.8933 REMARK 3 T13: 0.3792 T23: 0.1861 REMARK 3 L TENSOR REMARK 3 L11: 5.1364 L22: 8.8646 REMARK 3 L33: 5.6275 L12: 1.7909 REMARK 3 L13: -4.3655 L23: 2.4505 REMARK 3 S TENSOR REMARK 3 S11: 1.4845 S12: -0.7888 S13: -0.1348 REMARK 3 S21: 0.0782 S22: -0.1367 S23: -1.7240 REMARK 3 S31: 0.9450 S32: 2.1256 S33: -0.2271 REMARK 3 TLS GROUP : 52 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 62 THROUGH 106 ) REMARK 3 ORIGIN FOR THE GROUP (A): 49.2986 -43.2197 -24.0816 REMARK 3 T TENSOR REMARK 3 T11: 1.1275 T22: 0.6326 REMARK 3 T33: 1.8009 T12: 0.4111 REMARK 3 T13: 0.0956 T23: 0.4769 REMARK 3 L TENSOR REMARK 3 L11: 0.8768 L22: 0.9722 REMARK 3 L33: 2.2667 L12: -0.4044 REMARK 3 L13: 0.5912 L23: 0.9392 REMARK 3 S TENSOR REMARK 3 S11: 0.1291 S12: 0.1116 S13: -0.2693 REMARK 3 S21: -1.0798 S22: -0.4505 S23: 1.2534 REMARK 3 S31: -0.1538 S32: -0.1664 S33: -0.8486 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" and (resid 3 through 51 or REMARK 3 resid 60 through 213)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "C" and (resid 3 through 51 or REMARK 3 resid 60 through 66 or resid 69 through REMARK 3 213)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "L" and (resid 3 through 51 or REMARK 3 resid 60 through 66 or resid 69 through REMARK 3 213)) 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" and (resid 2 through 135 or REMARK 3 resid 143 through 217)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "D" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "H" and (resid 2 through 135 or REMARK 3 resid 143 through 217)) 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 "F" and (resid 3 through 51 or REMARK 3 resid 55 through 106)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "G" and (resid 3 through 44 or REMARK 3 resid 46 through 80 or resid 85 through REMARK 3 96 or resid 100 through 106)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 8SI1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-APR-23. REMARK 100 THE DEPOSITION ID IS D_1000273818. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 03-NOV-20 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 : APS REMARK 200 BEAMLINE : 21-ID-F REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.97857 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 225 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS VERSION JAN 31, 2020 REMARK 200 BUILT=20200417 REMARK 200 DATA SCALING SOFTWARE : AIMLESS 0.7.4 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 36411 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.200 REMARK 200 RESOLUTION RANGE LOW (A) : 52.800 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 92.5 REMARK 200 DATA REDUNDANCY : 4.500 REMARK 200 R MERGE (I) : 0.05100 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 20.7000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.20 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.31 REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : 0.05100 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 2.420 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: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 61.18 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.17 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM BIS TRIS PH 5.5, 100 MM REMARK 280 AMMONIUM SULFATE, 20% PEG 3350, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -X,Y,-Z+1/2 REMARK 290 4555 X,-Y,-Z REMARK 290 5555 X+1/2,Y+1/2,Z REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2 REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2 REMARK 290 8555 X+1/2,-Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 143.18000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 143.18000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 52.77500 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 77.65650 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 52.77500 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 77.65650 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 143.18000 REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 52.77500 REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 77.65650 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 143.18000 REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 52.77500 REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 77.65650 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2, 3 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: L, H, E 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: A, B, F 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: 3 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D, G 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 GLU L 52 REMARK 465 ASP L 53 REMARK 465 ARG L 54 REMARK 465 SER L 55 REMARK 465 SER L 56 REMARK 465 VAL L 57 REMARK 465 GLY L 214 REMARK 465 GLU L 215 REMARK 465 CYS L 216 REMARK 465 SER H 138 REMARK 465 THR H 139 REMARK 465 LYS H 222 REMARK 465 SER H 223 REMARK 465 CYS H 224 REMARK 465 SER A 55 REMARK 465 SER A 56 REMARK 465 SER A 67 REMARK 465 GLY A 68 REMARK 465 GLY A 214 REMARK 465 GLU A 215 REMARK 465 CYS A 216 REMARK 465 LYS B 137 REMARK 465 SER B 138 REMARK 465 THR B 139 REMARK 465 SER B 140 REMARK 465 GLY B 141 REMARK 465 GLY B 142 REMARK 465 PRO B 221 REMARK 465 LYS B 222 REMARK 465 SER B 223 REMARK 465 CYS B 224 REMARK 465 SER C 2 REMARK 465 ARG C 54 REMARK 465 SER C 55 REMARK 465 SER C 56 REMARK 465 VAL C 57 REMARK 465 ILE C 58 REMARK 465 PRO C 59 REMARK 465 GLY C 214 REMARK 465 GLU C 215 REMARK 465 CYS C 216 REMARK 465 GLN D 1 REMARK 465 SER D 136 REMARK 465 LYS D 137 REMARK 465 SER D 138 REMARK 465 THR D 139 REMARK 465 SER D 140 REMARK 465 GLY D 141 REMARK 465 GLY D 142 REMARK 465 LYS D 218 REMARK 465 VAL D 219 REMARK 465 GLU D 220 REMARK 465 PRO D 221 REMARK 465 LYS D 222 REMARK 465 SER D 223 REMARK 465 CYS D 224 REMARK 465 MET E 1 REMARK 465 MET E 24 REMARK 465 GLY E 25 REMARK 465 GLU E 26 REMARK 465 GLN E 27 REMARK 465 GLU E 28 REMARK 465 GLN E 29 REMARK 465 TYR E 30 REMARK 465 ASP E 31 REMARK 465 SER E 32 REMARK 465 TYR E 33 REMARK 465 ASP E 34 REMARK 465 ILE E 35 REMARK 465 ARG E 36 REMARK 465 SER E 37 REMARK 465 THR E 38 REMARK 465 ARG E 39 REMARK 465 SER E 40 REMARK 465 SER E 41 REMARK 465 ASP E 42 REMARK 465 GLN E 43 REMARK 465 GLN E 77 REMARK 465 ASP E 78 REMARK 465 ARG E 112 REMARK 465 CYS E 113 REMARK 465 SER E 114 REMARK 465 GLY E 115 REMARK 465 SER E 116 REMARK 465 HIS E 117 REMARK 465 HIS E 118 REMARK 465 HIS E 119 REMARK 465 HIS E 120 REMARK 465 HIS E 121 REMARK 465 HIS E 122 REMARK 465 MET G 1 REMARK 465 MET G 24 REMARK 465 GLY G 25 REMARK 465 GLU G 26 REMARK 465 GLN G 27 REMARK 465 GLU G 28 REMARK 465 GLN G 29 REMARK 465 TYR G 30 REMARK 465 ASP G 31 REMARK 465 SER G 32 REMARK 465 TYR G 33 REMARK 465 ASP G 34 REMARK 465 ILE G 35 REMARK 465 ARG G 36 REMARK 465 SER G 37 REMARK 465 THR G 38 REMARK 465 ARG G 39 REMARK 465 SER G 40 REMARK 465 SER G 41 REMARK 465 ASP G 42 REMARK 465 ASN G 52 REMARK 465 GLU G 53 REMARK 465 MET G 54 REMARK 465 GLU G 70 REMARK 465 ASN G 71 REMARK 465 GLN G 72 REMARK 465 CYS G 73 REMARK 465 ASP G 74 REMARK 465 ARG G 75 REMARK 465 LEU G 76 REMARK 465 GLN G 77 REMARK 465 ASP G 78 REMARK 465 ARG G 79 REMARK 465 VAL G 108 REMARK 465 SER G 109 REMARK 465 GLY G 110 REMARK 465 GLY G 111 REMARK 465 ARG G 112 REMARK 465 CYS G 113 REMARK 465 SER G 114 REMARK 465 GLY G 115 REMARK 465 SER G 116 REMARK 465 HIS G 117 REMARK 465 HIS G 118 REMARK 465 HIS G 119 REMARK 465 HIS G 120 REMARK 465 HIS G 121 REMARK 465 HIS G 122 REMARK 465 MET F 1 REMARK 465 SER F 2 REMARK 465 MET F 24 REMARK 465 GLY F 25 REMARK 465 GLU F 26 REMARK 465 GLN F 27 REMARK 465 GLU F 28 REMARK 465 GLN F 29 REMARK 465 TYR F 30 REMARK 465 ASP F 31 REMARK 465 SER F 32 REMARK 465 TYR F 33 REMARK 465 ASP F 34 REMARK 465 ILE F 35 REMARK 465 ARG F 36 REMARK 465 SER F 37 REMARK 465 THR F 38 REMARK 465 ARG F 39 REMARK 465 SER F 40 REMARK 465 SER F 41 REMARK 465 ASP F 42 REMARK 465 GLN F 43 REMARK 465 GLU F 70 REMARK 465 ASN F 71 REMARK 465 GLN F 72 REMARK 465 CYS F 73 REMARK 465 ASP F 74 REMARK 465 ARG F 75 REMARK 465 LEU F 76 REMARK 465 GLN F 77 REMARK 465 ASP F 78 REMARK 465 ARG F 79 REMARK 465 GLN F 80 REMARK 465 MET F 81 REMARK 465 VAL F 82 REMARK 465 GLN F 83 REMARK 465 ASN F 97 REMARK 465 PHE F 98 REMARK 465 ARG F 99 REMARK 465 ASP F 107 REMARK 465 VAL F 108 REMARK 465 SER F 109 REMARK 465 GLY F 110 REMARK 465 GLY F 111 REMARK 465 ARG F 112 REMARK 465 CYS F 113 REMARK 465 SER F 114 REMARK 465 GLY F 115 REMARK 465 SER F 116 REMARK 465 HIS F 117 REMARK 465 HIS F 118 REMARK 465 HIS F 119 REMARK 465 HIS F 120 REMARK 465 HIS F 121 REMARK 465 HIS F 122 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 LYS L 66 60.67 65.74 REMARK 500 ARG L 77 72.01 51.38 REMARK 500 SER L 129 -168.15 -78.37 REMARK 500 ASP L 153 -97.02 55.92 REMARK 500 ASN L 154 12.62 -140.97 REMARK 500 PHE H 103 -119.62 62.65 REMARK 500 THR H 143 -159.62 60.43 REMARK 500 ASN A 26 -86.14 158.12 REMARK 500 ASN A 27 38.09 -99.72 REMARK 500 ILE A 58 73.52 52.85 REMARK 500 LYS A 94 -11.28 72.72 REMARK 500 ASP A 96 51.38 -91.33 REMARK 500 VAL A 193 105.41 40.72 REMARK 500 PHE B 103 -119.72 61.12 REMARK 500 SER B 110 72.34 51.07 REMARK 500 PRO B 155 -159.91 -85.13 REMARK 500 SER C 67 117.49 -160.16 REMARK 500 HIS C 191 161.83 170.59 REMARK 500 PHE D 103 -120.19 62.16 REMARK 500 PRO D 155 -159.93 -85.33 REMARK 500 SER D 211 -0.41 66.28 REMARK 500 MET E 20 -3.91 67.88 REMARK 500 ASN E 56 58.41 -95.92 REMARK 500 GLN E 58 17.36 57.64 REMARK 500 ARG E 75 -173.75 61.87 REMARK 500 GLN E 80 -8.23 72.40 REMARK 500 ARG F 103 71.00 57.58 REMARK 500 REMARK 500 REMARK: NULL DBREF 8SI1 L 2 216 PDB 8SI1 8SI1 2 216 DBREF 8SI1 H 1 224 PDB 8SI1 8SI1 1 224 DBREF 8SI1 A 2 216 PDB 8SI1 8SI1 2 216 DBREF 8SI1 B 1 224 PDB 8SI1 8SI1 1 224 DBREF 8SI1 C 2 216 PDB 8SI1 8SI1 2 216 DBREF 8SI1 D 1 224 PDB 8SI1 8SI1 1 224 DBREF 8SI1 E 2 113 UNP Q647G9 CONG_ARAHY 34 145 DBREF 8SI1 G 2 113 UNP Q647G9 CONG_ARAHY 34 145 DBREF 8SI1 F 2 113 UNP Q647G9 CONG_ARAHY 34 145 SEQADV 8SI1 MET E 1 UNP Q647G9 INITIATING METHIONINE SEQADV 8SI1 GLY E 59 UNP Q647G9 ARG 91 CONFLICT SEQADV 8SI1 SER E 91 UNP Q647G9 ASN 123 CONFLICT SEQADV 8SI1 SER E 114 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 GLY E 115 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 SER E 116 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS E 117 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS E 118 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS E 119 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS E 120 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS E 121 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS E 122 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 MET G 1 UNP Q647G9 INITIATING METHIONINE SEQADV 8SI1 GLY G 59 UNP Q647G9 ARG 91 CONFLICT SEQADV 8SI1 SER G 91 UNP Q647G9 ASN 123 CONFLICT SEQADV 8SI1 SER G 114 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 GLY G 115 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 SER G 116 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS G 117 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS G 118 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS G 119 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS G 120 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS G 121 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS G 122 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 MET F 1 UNP Q647G9 INITIATING METHIONINE SEQADV 8SI1 GLY F 59 UNP Q647G9 ARG 91 CONFLICT SEQADV 8SI1 SER F 91 UNP Q647G9 ASN 123 CONFLICT SEQADV 8SI1 SER F 114 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 GLY F 115 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 SER F 116 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS F 117 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS F 118 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS F 119 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS F 120 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS F 121 UNP Q647G9 EXPRESSION TAG SEQADV 8SI1 HIS F 122 UNP Q647G9 EXPRESSION TAG SEQRES 1 L 215 SER TYR VAL LEU THR GLN PRO PRO SER MET SER VAL ALA SEQRES 2 L 215 PRO GLY THR THR ALA SER ILE PRO CYS GLY ALA ASN ASN SEQRES 3 L 215 ILE ALA LYS LYS ARG VAL HIS TRP TYR ARG GLN LYS PRO SEQRES 4 L 215 GLY GLN ALA PRO VAL VAL VAL VAL SER ASP ASP GLU ASP SEQRES 5 L 215 ARG SER SER VAL ILE PRO ASP ARG PHE SER GLY SER LYS SEQRES 6 L 215 SER GLY ASP THR ALA THR LEU THR ILE SER ARG VAL GLU SEQRES 7 L 215 ALA GLY ASP GLU GLY ASP TYR TYR CYS GLN VAL TRP ASP SEQRES 8 L 215 SER LYS THR ASP HIS VAL VAL PHE GLY GLY GLY THR LYS SEQRES 9 L 215 VAL THR VAL LEU ARG THR VAL ALA ALA PRO SER VAL PHE SEQRES 10 L 215 ILE PHE PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR SEQRES 11 L 215 ALA SER VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG SEQRES 12 L 215 GLU ALA LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SEQRES 13 L 215 SER GLY ASN SER GLN GLU SER VAL THR GLU GLN ASP SER SEQRES 14 L 215 LYS ASP SER THR TYR SER LEU SER SER THR LEU THR LEU SEQRES 15 L 215 SER LYS ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS SEQRES 16 L 215 GLU VAL THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SEQRES 17 L 215 SER PHE ASN ARG GLY GLU CYS SEQRES 1 H 224 GLN VAL GLN LEU VAL GLN SER GLY PRO ASP VAL ARG LYS SEQRES 2 H 224 PRO GLY ALA THR VAL LYS VAL SER CYS GLN THR SER GLY SEQRES 3 H 224 TYR ARG PHE THR ASP TYR GLU MET ASN TRP VAL ARG GLN SEQRES 4 H 224 ALA PRO GLY GLN GLY LEU GLU TRP ILE GLY LEU ILE ASN SEQRES 5 H 224 PRO HIS SER GLY ASP THR ALA TYR ALA GLN LYS PHE GLN SEQRES 6 H 224 GLY ARG VAL THR MET THR SER ASP THR SER ASP SER THR SEQRES 7 H 224 VAL TYR LEU GLU LEU SER GLY LEU THR PRO ASP ASP THR SEQRES 8 H 224 ALA VAL TYR TYR CYS ALA ARG SER GLN GLY THR PHE GLU SEQRES 9 H 224 VAL TYR TYR PHE VAL SER TRP GLY GLN GLY SER LEU VAL SEQRES 10 H 224 THR VAL SER SER ALA SER THR LYS GLY PRO SER VAL PHE SEQRES 11 H 224 PRO LEU ALA PRO SER SER LYS SER THR SER GLY GLY THR SEQRES 12 H 224 ALA ALA LEU GLY CYS LEU VAL LYS ASP TYR PHE PRO GLU SEQRES 13 H 224 PRO VAL THR VAL SER TRP ASN SER GLY ALA LEU THR SER SEQRES 14 H 224 GLY VAL HIS THR PHE PRO ALA VAL LEU GLN SER SER GLY SEQRES 15 H 224 LEU TYR SER LEU SER SER VAL VAL THR VAL PRO SER SER SEQRES 16 H 224 SER LEU GLY THR GLN THR TYR ILE CYS ASN VAL ASN HIS SEQRES 17 H 224 LYS PRO SER ASN THR LYS VAL ASP LYS LYS VAL GLU PRO SEQRES 18 H 224 LYS SER CYS SEQRES 1 A 215 SER TYR VAL LEU THR GLN PRO PRO SER MET SER VAL ALA SEQRES 2 A 215 PRO GLY THR THR ALA SER ILE PRO CYS GLY ALA ASN ASN SEQRES 3 A 215 ILE ALA LYS LYS ARG VAL HIS TRP TYR ARG GLN LYS PRO SEQRES 4 A 215 GLY GLN ALA PRO VAL VAL VAL VAL SER ASP ASP GLU ASP SEQRES 5 A 215 ARG SER SER VAL ILE PRO ASP ARG PHE SER GLY SER LYS SEQRES 6 A 215 SER GLY ASP THR ALA THR LEU THR ILE SER ARG VAL GLU SEQRES 7 A 215 ALA GLY ASP GLU GLY ASP TYR TYR CYS GLN VAL TRP ASP SEQRES 8 A 215 SER LYS THR ASP HIS VAL VAL PHE GLY GLY GLY THR LYS SEQRES 9 A 215 VAL THR VAL LEU ARG THR VAL ALA ALA PRO SER VAL PHE SEQRES 10 A 215 ILE PHE PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR SEQRES 11 A 215 ALA SER VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG SEQRES 12 A 215 GLU ALA LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SEQRES 13 A 215 SER GLY ASN SER GLN GLU SER VAL THR GLU GLN ASP SER SEQRES 14 A 215 LYS ASP SER THR TYR SER LEU SER SER THR LEU THR LEU SEQRES 15 A 215 SER LYS ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS SEQRES 16 A 215 GLU VAL THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SEQRES 17 A 215 SER PHE ASN ARG GLY GLU CYS SEQRES 1 B 224 GLN VAL GLN LEU VAL GLN SER GLY PRO ASP VAL ARG LYS SEQRES 2 B 224 PRO GLY ALA THR VAL LYS VAL SER CYS GLN THR SER GLY SEQRES 3 B 224 TYR ARG PHE THR ASP TYR GLU MET ASN TRP VAL ARG GLN SEQRES 4 B 224 ALA PRO GLY GLN GLY LEU GLU TRP ILE GLY LEU ILE ASN SEQRES 5 B 224 PRO HIS SER GLY ASP THR ALA TYR ALA GLN LYS PHE GLN SEQRES 6 B 224 GLY ARG VAL THR MET THR SER ASP THR SER ASP SER THR SEQRES 7 B 224 VAL TYR LEU GLU LEU SER GLY LEU THR PRO ASP ASP THR SEQRES 8 B 224 ALA VAL TYR TYR CYS ALA ARG SER GLN GLY THR PHE GLU SEQRES 9 B 224 VAL TYR TYR PHE VAL SER TRP GLY GLN GLY SER LEU VAL SEQRES 10 B 224 THR VAL SER SER ALA SER THR LYS GLY PRO SER VAL PHE SEQRES 11 B 224 PRO LEU ALA PRO SER SER LYS SER THR SER GLY GLY THR SEQRES 12 B 224 ALA ALA LEU GLY CYS LEU VAL LYS ASP TYR PHE PRO GLU SEQRES 13 B 224 PRO VAL THR VAL SER TRP ASN SER GLY ALA LEU THR SER SEQRES 14 B 224 GLY VAL HIS THR PHE PRO ALA VAL LEU GLN SER SER GLY SEQRES 15 B 224 LEU TYR SER LEU SER SER VAL VAL THR VAL PRO SER SER SEQRES 16 B 224 SER LEU GLY THR GLN THR TYR ILE CYS ASN VAL ASN HIS SEQRES 17 B 224 LYS PRO SER ASN THR LYS VAL ASP LYS LYS VAL GLU PRO SEQRES 18 B 224 LYS SER CYS SEQRES 1 C 215 SER TYR VAL LEU THR GLN PRO PRO SER MET SER VAL ALA SEQRES 2 C 215 PRO GLY THR THR ALA SER ILE PRO CYS GLY ALA ASN ASN SEQRES 3 C 215 ILE ALA LYS LYS ARG VAL HIS TRP TYR ARG GLN LYS PRO SEQRES 4 C 215 GLY GLN ALA PRO VAL VAL VAL VAL SER ASP ASP GLU ASP SEQRES 5 C 215 ARG SER SER VAL ILE PRO ASP ARG PHE SER GLY SER LYS SEQRES 6 C 215 SER GLY ASP THR ALA THR LEU THR ILE SER ARG VAL GLU SEQRES 7 C 215 ALA GLY ASP GLU GLY ASP TYR TYR CYS GLN VAL TRP ASP SEQRES 8 C 215 SER LYS THR ASP HIS VAL VAL PHE GLY GLY GLY THR LYS SEQRES 9 C 215 VAL THR VAL LEU ARG THR VAL ALA ALA PRO SER VAL PHE SEQRES 10 C 215 ILE PHE PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR SEQRES 11 C 215 ALA SER VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG SEQRES 12 C 215 GLU ALA LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SEQRES 13 C 215 SER GLY ASN SER GLN GLU SER VAL THR GLU GLN ASP SER SEQRES 14 C 215 LYS ASP SER THR TYR SER LEU SER SER THR LEU THR LEU SEQRES 15 C 215 SER LYS ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS SEQRES 16 C 215 GLU VAL THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SEQRES 17 C 215 SER PHE ASN ARG GLY GLU CYS SEQRES 1 D 224 GLN VAL GLN LEU VAL GLN SER GLY PRO ASP VAL ARG LYS SEQRES 2 D 224 PRO GLY ALA THR VAL LYS VAL SER CYS GLN THR SER GLY SEQRES 3 D 224 TYR ARG PHE THR ASP TYR GLU MET ASN TRP VAL ARG GLN SEQRES 4 D 224 ALA PRO GLY GLN GLY LEU GLU TRP ILE GLY LEU ILE ASN SEQRES 5 D 224 PRO HIS SER GLY ASP THR ALA TYR ALA GLN LYS PHE GLN SEQRES 6 D 224 GLY ARG VAL THR MET THR SER ASP THR SER ASP SER THR SEQRES 7 D 224 VAL TYR LEU GLU LEU SER GLY LEU THR PRO ASP ASP THR SEQRES 8 D 224 ALA VAL TYR TYR CYS ALA ARG SER GLN GLY THR PHE GLU SEQRES 9 D 224 VAL TYR TYR PHE VAL SER TRP GLY GLN GLY SER LEU VAL SEQRES 10 D 224 THR VAL SER SER ALA SER THR LYS GLY PRO SER VAL PHE SEQRES 11 D 224 PRO LEU ALA PRO SER SER LYS SER THR SER GLY GLY THR SEQRES 12 D 224 ALA ALA LEU GLY CYS LEU VAL LYS ASP TYR PHE PRO GLU SEQRES 13 D 224 PRO VAL THR VAL SER TRP ASN SER GLY ALA LEU THR SER SEQRES 14 D 224 GLY VAL HIS THR PHE PRO ALA VAL LEU GLN SER SER GLY SEQRES 15 D 224 LEU TYR SER LEU SER SER VAL VAL THR VAL PRO SER SER SEQRES 16 D 224 SER LEU GLY THR GLN THR TYR ILE CYS ASN VAL ASN HIS SEQRES 17 D 224 LYS PRO SER ASN THR LYS VAL ASP LYS LYS VAL GLU PRO SEQRES 18 D 224 LYS SER CYS SEQRES 1 E 122 MET SER CYS GLU ARG GLN VAL ASP ARG VAL ASN LEU LYS SEQRES 2 E 122 PRO CYS GLU GLN HIS ILE MET GLN ARG ILE MET GLY GLU SEQRES 3 E 122 GLN GLU GLN TYR ASP SER TYR ASP ILE ARG SER THR ARG SEQRES 4 E 122 SER SER ASP GLN GLN GLN ARG CYS CYS ASP GLU LEU ASN SEQRES 5 E 122 GLU MET GLU ASN THR GLN GLY CYS MET CYS GLU ALA LEU SEQRES 6 E 122 GLN GLN ILE MET GLU ASN GLN CYS ASP ARG LEU GLN ASP SEQRES 7 E 122 ARG GLN MET VAL GLN GLN PHE LYS ARG GLU LEU MET SER SEQRES 8 E 122 LEU PRO GLN GLN CYS ASN PHE ARG ALA PRO GLN ARG CYS SEQRES 9 E 122 ASP LEU ASP VAL SER GLY GLY ARG CYS SER GLY SER HIS SEQRES 10 E 122 HIS HIS HIS HIS HIS SEQRES 1 G 122 MET SER CYS GLU ARG GLN VAL ASP ARG VAL ASN LEU LYS SEQRES 2 G 122 PRO CYS GLU GLN HIS ILE MET GLN ARG ILE MET GLY GLU SEQRES 3 G 122 GLN GLU GLN TYR ASP SER TYR ASP ILE ARG SER THR ARG SEQRES 4 G 122 SER SER ASP GLN GLN GLN ARG CYS CYS ASP GLU LEU ASN SEQRES 5 G 122 GLU MET GLU ASN THR GLN GLY CYS MET CYS GLU ALA LEU SEQRES 6 G 122 GLN GLN ILE MET GLU ASN GLN CYS ASP ARG LEU GLN ASP SEQRES 7 G 122 ARG GLN MET VAL GLN GLN PHE LYS ARG GLU LEU MET SER SEQRES 8 G 122 LEU PRO GLN GLN CYS ASN PHE ARG ALA PRO GLN ARG CYS SEQRES 9 G 122 ASP LEU ASP VAL SER GLY GLY ARG CYS SER GLY SER HIS SEQRES 10 G 122 HIS HIS HIS HIS HIS SEQRES 1 F 122 MET SER CYS GLU ARG GLN VAL ASP ARG VAL ASN LEU LYS SEQRES 2 F 122 PRO CYS GLU GLN HIS ILE MET GLN ARG ILE MET GLY GLU SEQRES 3 F 122 GLN GLU GLN TYR ASP SER TYR ASP ILE ARG SER THR ARG SEQRES 4 F 122 SER SER ASP GLN GLN GLN ARG CYS CYS ASP GLU LEU ASN SEQRES 5 F 122 GLU MET GLU ASN THR GLN GLY CYS MET CYS GLU ALA LEU SEQRES 6 F 122 GLN GLN ILE MET GLU ASN GLN CYS ASP ARG LEU GLN ASP SEQRES 7 F 122 ARG GLN MET VAL GLN GLN PHE LYS ARG GLU LEU MET SER SEQRES 8 F 122 LEU PRO GLN GLN CYS ASN PHE ARG ALA PRO GLN ARG CYS SEQRES 9 F 122 ASP LEU ASP VAL SER GLY GLY ARG CYS SER GLY SER HIS SEQRES 10 F 122 HIS HIS HIS HIS HIS HELIX 1 AA1 ASN L 27 LYS L 31 5 5 HELIX 2 AA2 GLU L 79 GLU L 83 5 5 HELIX 3 AA3 SER L 123 SER L 129 1 7 HELIX 4 AA4 LYS L 185 LYS L 190 1 6 HELIX 5 AA5 THR H 87 THR H 91 5 5 HELIX 6 AA6 TRP H 162 ALA H 166 5 5 HELIX 7 AA7 LYS H 209 ASN H 212 5 4 HELIX 8 AA8 GLU A 79 GLU A 83 5 5 HELIX 9 AA9 SER A 123 SER A 129 1 7 HELIX 10 AB1 LYS A 185 HIS A 191 1 7 HELIX 11 AB2 THR B 87 THR B 91 5 5 HELIX 12 AB3 TRP B 162 ALA B 166 5 5 HELIX 13 AB4 SER B 195 GLN B 200 1 6 HELIX 14 AB5 LYS B 209 ASN B 212 5 4 HELIX 15 AB6 ASN C 27 LYS C 31 5 5 HELIX 16 AB7 GLU C 79 GLU C 83 5 5 HELIX 17 AB8 SER C 123 SER C 129 1 7 HELIX 18 AB9 ALA C 186 HIS C 191 1 6 HELIX 19 AC1 THR D 87 THR D 91 5 5 HELIX 20 AC2 TRP D 162 ALA D 166 5 5 HELIX 21 AC3 PRO D 193 GLN D 200 1 8 HELIX 22 AC4 LYS D 209 ASN D 212 5 4 HELIX 23 AC5 CYS E 3 VAL E 10 1 8 HELIX 24 AC6 LEU E 12 GLN E 17 1 6 HELIX 25 AC7 GLN E 45 GLU E 53 1 9 HELIX 26 AC8 CYS E 60 GLN E 72 1 13 HELIX 27 AC9 MET E 81 SER E 91 1 11 HELIX 28 AD1 SER E 91 CYS E 96 1 6 HELIX 29 AD2 CYS G 3 VAL G 10 1 8 HELIX 30 AD3 LEU G 12 ILE G 23 1 12 HELIX 31 AD4 GLN G 44 CYS G 48 1 5 HELIX 32 AD5 CYS G 60 MET G 69 1 10 HELIX 33 AD6 MET G 81 CYS G 96 1 16 HELIX 34 AD7 GLU F 4 VAL F 10 1 7 HELIX 35 AD8 LEU F 12 ARG F 22 1 11 HELIX 36 AD9 GLN F 45 LEU F 51 1 7 HELIX 37 AE1 CYS F 60 GLN F 67 1 8 HELIX 38 AE2 PHE F 85 SER F 91 1 7 SHEET 1 AA1 5 SER L 10 VAL L 13 0 SHEET 2 AA1 5 THR L 104 VAL L 108 1 O LYS L 105 N MET L 11 SHEET 3 AA1 5 GLY L 84 ASP L 92 -1 N GLY L 84 O VAL L 106 SHEET 4 AA1 5 HIS L 34 GLN L 38 -1 N TYR L 36 O TYR L 87 SHEET 5 AA1 5 VAL L 45 VAL L 48 -1 O VAL L 45 N ARG L 37 SHEET 1 AA2 4 SER L 10 VAL L 13 0 SHEET 2 AA2 4 THR L 104 VAL L 108 1 O LYS L 105 N MET L 11 SHEET 3 AA2 4 GLY L 84 ASP L 92 -1 N GLY L 84 O VAL L 106 SHEET 4 AA2 4 HIS L 97 PHE L 100 -1 O HIS L 97 N ASP L 92 SHEET 1 AA3 3 ALA L 19 GLY L 24 0 SHEET 2 AA3 3 THR L 70 ILE L 75 -1 O ALA L 71 N CYS L 23 SHEET 3 AA3 3 PHE L 62 GLY L 64 -1 N SER L 63 O THR L 74 SHEET 1 AA4 4 VAL L 117 PHE L 120 0 SHEET 2 AA4 4 THR L 131 PHE L 141 -1 O LEU L 137 N PHE L 118 SHEET 3 AA4 4 TYR L 175 SER L 184 -1 O LEU L 183 N ALA L 132 SHEET 4 AA4 4 SER L 161 VAL L 165 -1 N GLN L 162 O THR L 180 SHEET 1 AA5 4 ALA L 155 GLN L 157 0 SHEET 2 AA5 4 LYS L 147 VAL L 152 -1 N TRP L 150 O GLN L 157 SHEET 3 AA5 4 TYR L 194 THR L 199 -1 O GLU L 197 N GLN L 149 SHEET 4 AA5 4 VAL L 207 PHE L 211 -1 O LYS L 209 N CYS L 196 SHEET 1 AA6 4 GLN H 3 GLN H 6 0 SHEET 2 AA6 4 VAL H 18 SER H 25 -1 O GLN H 23 N VAL H 5 SHEET 3 AA6 4 THR H 78 LEU H 83 -1 O LEU H 81 N VAL H 20 SHEET 4 AA6 4 VAL H 68 ASP H 73 -1 N THR H 71 O TYR H 80 SHEET 1 AA7 6 VAL H 11 ARG H 12 0 SHEET 2 AA7 6 SER H 115 VAL H 119 1 O THR H 118 N ARG H 12 SHEET 3 AA7 6 ALA H 92 GLN H 100 -1 N TYR H 94 O SER H 115 SHEET 4 AA7 6 MET H 34 GLN H 39 -1 N VAL H 37 O TYR H 95 SHEET 5 AA7 6 LEU H 45 ILE H 51 -1 O ILE H 48 N TRP H 36 SHEET 6 AA7 6 THR H 58 TYR H 60 -1 O ALA H 59 N LEU H 50 SHEET 1 AA8 4 VAL H 11 ARG H 12 0 SHEET 2 AA8 4 SER H 115 VAL H 119 1 O THR H 118 N ARG H 12 SHEET 3 AA8 4 ALA H 92 GLN H 100 -1 N TYR H 94 O SER H 115 SHEET 4 AA8 4 TYR H 107 TRP H 111 -1 O TYR H 107 N GLN H 100 SHEET 1 AA9 4 SER H 128 LEU H 132 0 SHEET 2 AA9 4 ALA H 144 TYR H 153 -1 O LEU H 149 N PHE H 130 SHEET 3 AA9 4 TYR H 184 VAL H 192 -1 O VAL H 190 N LEU H 146 SHEET 4 AA9 4 VAL H 171 THR H 173 -1 N HIS H 172 O VAL H 189 SHEET 1 AB1 4 SER H 128 LEU H 132 0 SHEET 2 AB1 4 ALA H 144 TYR H 153 -1 O LEU H 149 N PHE H 130 SHEET 3 AB1 4 TYR H 184 VAL H 192 -1 O VAL H 190 N LEU H 146 SHEET 4 AB1 4 VAL H 177 LEU H 178 -1 N VAL H 177 O SER H 185 SHEET 1 AB2 3 THR H 159 VAL H 160 0 SHEET 2 AB2 3 VAL H 206 HIS H 208 -1 O ASN H 207 N THR H 159 SHEET 3 AB2 3 THR H 213 VAL H 215 -1 O THR H 213 N HIS H 208 SHEET 1 AB3 5 SER A 10 VAL A 13 0 SHEET 2 AB3 5 THR A 104 VAL A 108 1 O LYS A 105 N MET A 11 SHEET 3 AB3 5 GLY A 84 TRP A 91 -1 N GLY A 84 O VAL A 106 SHEET 4 AB3 5 HIS A 34 GLN A 38 -1 N HIS A 34 O GLN A 89 SHEET 5 AB3 5 VAL A 45 VAL A 48 -1 O VAL A 45 N ARG A 37 SHEET 1 AB4 4 SER A 10 VAL A 13 0 SHEET 2 AB4 4 THR A 104 VAL A 108 1 O LYS A 105 N MET A 11 SHEET 3 AB4 4 GLY A 84 TRP A 91 -1 N GLY A 84 O VAL A 106 SHEET 4 AB4 4 VAL A 98 PHE A 100 -1 O VAL A 99 N VAL A 90 SHEET 1 AB5 3 ALA A 19 GLY A 24 0 SHEET 2 AB5 3 THR A 70 ILE A 75 -1 O ALA A 71 N CYS A 23 SHEET 3 AB5 3 PHE A 62 SER A 65 -1 N SER A 63 O THR A 74 SHEET 1 AB6 4 VAL A 117 PHE A 120 0 SHEET 2 AB6 4 THR A 131 PHE A 141 -1 O LEU A 137 N PHE A 118 SHEET 3 AB6 4 TYR A 175 SER A 184 -1 O LEU A 181 N VAL A 134 SHEET 4 AB6 4 SER A 161 VAL A 165 -1 N GLN A 162 O THR A 180 SHEET 1 AB7 4 ALA A 155 GLN A 157 0 SHEET 2 AB7 4 LYS A 147 VAL A 152 -1 N VAL A 152 O ALA A 155 SHEET 3 AB7 4 TYR A 194 THR A 199 -1 O GLU A 197 N GLN A 149 SHEET 4 AB7 4 VAL A 207 PHE A 211 -1 O LYS A 209 N CYS A 196 SHEET 1 AB8 4 GLN B 3 GLN B 6 0 SHEET 2 AB8 4 VAL B 18 SER B 25 -1 O GLN B 23 N VAL B 5 SHEET 3 AB8 4 THR B 78 LEU B 83 -1 O LEU B 81 N VAL B 20 SHEET 4 AB8 4 VAL B 68 ASP B 73 -1 N THR B 71 O TYR B 80 SHEET 1 AB9 6 VAL B 11 ARG B 12 0 SHEET 2 AB9 6 SER B 115 VAL B 119 1 O THR B 118 N ARG B 12 SHEET 3 AB9 6 ALA B 92 GLN B 100 -1 N TYR B 94 O SER B 115 SHEET 4 AB9 6 MET B 34 GLN B 39 -1 N VAL B 37 O TYR B 95 SHEET 5 AB9 6 LEU B 45 ILE B 51 -1 O ILE B 48 N TRP B 36 SHEET 6 AB9 6 THR B 58 TYR B 60 -1 O ALA B 59 N LEU B 50 SHEET 1 AC1 4 VAL B 11 ARG B 12 0 SHEET 2 AC1 4 SER B 115 VAL B 119 1 O THR B 118 N ARG B 12 SHEET 3 AC1 4 ALA B 92 GLN B 100 -1 N TYR B 94 O SER B 115 SHEET 4 AC1 4 TYR B 107 TRP B 111 -1 O VAL B 109 N ARG B 98 SHEET 1 AC2 4 SER B 128 LEU B 132 0 SHEET 2 AC2 4 ALA B 144 TYR B 153 -1 O GLY B 147 N LEU B 132 SHEET 3 AC2 4 TYR B 184 VAL B 192 -1 O VAL B 190 N LEU B 146 SHEET 4 AC2 4 VAL B 171 THR B 173 -1 N HIS B 172 O VAL B 189 SHEET 1 AC3 4 SER B 128 LEU B 132 0 SHEET 2 AC3 4 ALA B 144 TYR B 153 -1 O GLY B 147 N LEU B 132 SHEET 3 AC3 4 TYR B 184 VAL B 192 -1 O VAL B 190 N LEU B 146 SHEET 4 AC3 4 VAL B 177 LEU B 178 -1 N VAL B 177 O SER B 185 SHEET 1 AC4 2 TYR B 202 ILE B 203 0 SHEET 2 AC4 2 LYS B 218 VAL B 219 -1 O VAL B 219 N TYR B 202 SHEET 1 AC5 2 VAL B 206 HIS B 208 0 SHEET 2 AC5 2 THR B 213 VAL B 215 -1 O THR B 213 N HIS B 208 SHEET 1 AC6 5 SER C 10 VAL C 13 0 SHEET 2 AC6 5 THR C 104 VAL C 108 1 O LYS C 105 N MET C 11 SHEET 3 AC6 5 GLY C 84 ASP C 92 -1 N GLY C 84 O VAL C 106 SHEET 4 AC6 5 HIS C 34 GLN C 38 -1 N TYR C 36 O TYR C 87 SHEET 5 AC6 5 VAL C 45 VAL C 48 -1 O VAL C 45 N ARG C 37 SHEET 1 AC7 4 SER C 10 VAL C 13 0 SHEET 2 AC7 4 THR C 104 VAL C 108 1 O LYS C 105 N MET C 11 SHEET 3 AC7 4 GLY C 84 ASP C 92 -1 N GLY C 84 O VAL C 106 SHEET 4 AC7 4 HIS C 97 PHE C 100 -1 O HIS C 97 N ASP C 92 SHEET 1 AC8 3 ALA C 19 GLY C 24 0 SHEET 2 AC8 3 THR C 70 ILE C 75 -1 O ALA C 71 N CYS C 23 SHEET 3 AC8 3 PHE C 62 SER C 67 -1 N SER C 63 O THR C 74 SHEET 1 AC9 4 VAL C 117 PHE C 120 0 SHEET 2 AC9 4 ALA C 132 PHE C 141 -1 O LEU C 137 N PHE C 118 SHEET 3 AC9 4 TYR C 175 LEU C 183 -1 O LEU C 181 N VAL C 134 SHEET 4 AC9 4 SER C 161 VAL C 165 -1 N GLN C 162 O THR C 180 SHEET 1 AD1 4 ALA C 155 LEU C 156 0 SHEET 2 AD1 4 LYS C 147 VAL C 152 -1 N VAL C 152 O ALA C 155 SHEET 3 AD1 4 VAL C 193 THR C 199 -1 O GLU C 197 N GLN C 149 SHEET 4 AD1 4 VAL C 207 ASN C 212 -1 O LYS C 209 N CYS C 196 SHEET 1 AD2 4 GLN D 3 GLN D 6 0 SHEET 2 AD2 4 VAL D 18 SER D 25 -1 O GLN D 23 N VAL D 5 SHEET 3 AD2 4 THR D 78 LEU D 83 -1 O LEU D 81 N VAL D 20 SHEET 4 AD2 4 VAL D 68 ASP D 73 -1 N THR D 71 O TYR D 80 SHEET 1 AD3 6 VAL D 11 ARG D 12 0 SHEET 2 AD3 6 SER D 115 VAL D 119 1 O THR D 118 N ARG D 12 SHEET 3 AD3 6 ALA D 92 GLN D 100 -1 N TYR D 94 O SER D 115 SHEET 4 AD3 6 MET D 34 GLN D 39 -1 N VAL D 37 O TYR D 95 SHEET 5 AD3 6 LEU D 45 ILE D 51 -1 O ILE D 48 N TRP D 36 SHEET 6 AD3 6 THR D 58 TYR D 60 -1 O ALA D 59 N LEU D 50 SHEET 1 AD4 4 VAL D 11 ARG D 12 0 SHEET 2 AD4 4 SER D 115 VAL D 119 1 O THR D 118 N ARG D 12 SHEET 3 AD4 4 ALA D 92 GLN D 100 -1 N TYR D 94 O SER D 115 SHEET 4 AD4 4 TYR D 107 TRP D 111 -1 O TYR D 107 N GLN D 100 SHEET 1 AD5 4 SER D 128 LEU D 132 0 SHEET 2 AD5 4 ALA D 145 TYR D 153 -1 O LEU D 149 N PHE D 130 SHEET 3 AD5 4 TYR D 184 THR D 191 -1 O VAL D 190 N LEU D 146 SHEET 4 AD5 4 VAL D 171 THR D 173 -1 N HIS D 172 O VAL D 189 SHEET 1 AD6 4 SER D 128 LEU D 132 0 SHEET 2 AD6 4 ALA D 145 TYR D 153 -1 O LEU D 149 N PHE D 130 SHEET 3 AD6 4 TYR D 184 THR D 191 -1 O VAL D 190 N LEU D 146 SHEET 4 AD6 4 VAL D 177 LEU D 178 -1 N VAL D 177 O SER D 185 SHEET 1 AD7 3 THR D 159 VAL D 160 0 SHEET 2 AD7 3 VAL D 206 HIS D 208 -1 O ASN D 207 N THR D 159 SHEET 3 AD7 3 THR D 213 VAL D 215 -1 O THR D 213 N HIS D 208 SSBOND 1 CYS L 23 CYS L 88 1555 1555 2.03 SSBOND 2 CYS H 22 CYS H 96 1555 1555 2.03 SSBOND 3 CYS H 148 CYS H 204 1555 1555 2.03 SSBOND 4 CYS A 23 CYS A 88 1555 1555 2.03 SSBOND 5 CYS A 136 CYS A 196 1555 1555 2.03 SSBOND 6 CYS B 22 CYS B 96 1555 1555 2.03 SSBOND 7 CYS B 148 CYS B 204 1555 1555 2.03 SSBOND 8 CYS C 23 CYS C 88 1555 1555 2.03 SSBOND 9 CYS C 136 CYS C 196 1555 1555 2.03 SSBOND 10 CYS D 22 CYS D 96 1555 1555 2.03 SSBOND 11 CYS D 148 CYS D 204 1555 1555 2.03 SSBOND 12 CYS E 3 CYS E 60 1555 1555 2.03 SSBOND 13 CYS E 15 CYS E 47 1555 1555 2.03 SSBOND 14 CYS E 48 CYS E 96 1555 1555 2.03 SSBOND 15 CYS E 62 CYS E 104 1555 1555 2.03 SSBOND 16 CYS G 3 CYS G 60 1555 1555 2.03 SSBOND 17 CYS G 15 CYS G 47 1555 1555 2.03 SSBOND 18 CYS G 62 CYS G 104 1555 1555 2.03 SSBOND 19 CYS F 3 CYS F 60 1555 1555 2.03 SSBOND 20 CYS F 15 CYS F 47 1555 1555 2.03 SSBOND 21 CYS F 62 CYS F 104 1555 1555 2.03 CISPEP 1 TYR L 142 PRO L 143 0 2.59 CISPEP 2 PHE H 154 PRO H 155 0 0.46 CISPEP 3 TYR A 142 PRO A 143 0 2.49 CISPEP 4 PHE B 154 PRO B 155 0 0.42 CISPEP 5 TYR C 142 PRO C 143 0 3.10 CISPEP 6 PHE D 154 PRO D 155 0 1.00 CISPEP 7 GLU E 53 MET E 54 0 -2.56 CRYST1 105.550 155.313 286.360 90.00 90.00 90.00 C 2 2 21 24 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.009474 0.000000 0.000000 0.00000 SCALE2 0.000000 0.006439 0.000000 0.00000 SCALE3 0.000000 0.000000 0.003492 0.00000 MTRIX1 1 0.017561 0.619834 -0.784536 -14.53674 1 MTRIX2 1 0.693215 0.557898 0.456293 -30.22449 1 MTRIX3 1 0.720517 -0.551865 -0.419881 -68.15260 1 MTRIX1 2 -0.022703 0.763729 0.645138 68.70281 1 MTRIX2 2 0.715330 0.463217 -0.523194 -11.67406 1 MTRIX3 2 -0.698418 0.449609 -0.556835 -32.42135 1 MTRIX1 3 -0.016946 0.583052 -0.812258 -14.41346 1 MTRIX2 3 0.700848 0.586322 0.406250 -31.33800 1 MTRIX3 3 0.713109 -0.562385 -0.418567 -68.17391 1 MTRIX1 4 -0.032829 0.772608 0.634034 68.93993 1 MTRIX2 4 0.729308 0.452283 -0.513371 -11.93555 1 MTRIX3 4 -0.683397 0.445553 -0.578318 -33.21534 1 MTRIX1 5 0.022012 0.508078 -0.861030 -19.56581 1 MTRIX2 5 0.654654 0.643592 0.396507 -27.61218 1 MTRIX3 5 0.755608 -0.572404 -0.318448 -67.74436 1