HEADER RNA 01-NOV-24 9E7E TITLE CRYSTAL STRUCTURE OF HIV-1 RRE SLII A31CG39C MUTANT IN COMPLEX WITH TITLE 2 FAB BL3-6 COMPND MOL_ID: 1; COMPND 2 MOLECULE: BL3-6 FAB HEAVY CHAIN; COMPND 3 CHAIN: H, A, D, G; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: BL3-6 FAB LIGHT CHAIN; COMPND 7 CHAIN: L, B, E, I; COMPND 8 ENGINEERED: YES; COMPND 9 MOL_ID: 3; COMPND 10 MOLECULE: REV RESPONSE ELEMENT SLII A31C/G39C; COMPND 11 CHAIN: R, C, F, O; COMPND 12 ENGINEERED: YES; COMPND 13 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_TAXID: 9606; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 MOL_ID: 2; SOURCE 7 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 8 ORGANISM_TAXID: 9606; SOURCE 9 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 10 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 11 MOL_ID: 3; SOURCE 12 SYNTHETIC: YES; SOURCE 13 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; SOURCE 14 ORGANISM_TAXID: 11676 KEYWDS HIV-1, REPLICATION, FAB, CHAPERONE, REV RESPONSE ELEMENT, RNA EXPDTA X-RAY DIFFRACTION AUTHOR M.OJHA,D.KOIRALA REVDAT 1 28-MAY-25 9E7E 0 JRNL AUTH M.OJHA,D.KOIRALA JRNL TITL CRYSTAL STRUCTURE OF HIV-1 RRE SLII A31CG39C MUTANT IN JRNL TITL 2 COMPLEX WITH FAB BL3-6 JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. 2.75 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) : 2.75 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 49.66 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.960 REMARK 3 COMPLETENESS FOR RANGE (%) : 96.6 REMARK 3 NUMBER OF REFLECTIONS : 160531 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.251 REMARK 3 R VALUE (WORKING SET) : 0.250 REMARK 3 FREE R VALUE : 0.293 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 2.430 REMARK 3 FREE R VALUE TEST SET COUNT : 3904 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 49.6600 - 8.3500 0.96 5538 142 0.2043 0.2173 REMARK 3 2 8.3500 - 6.6300 0.98 5740 142 0.2395 0.2781 REMARK 3 3 6.6300 - 5.7900 0.98 5650 140 0.2392 0.2690 REMARK 3 4 5.7900 - 5.2700 0.98 5617 142 0.2256 0.2867 REMARK 3 5 5.2700 - 4.8900 0.98 5754 139 0.2039 0.2716 REMARK 3 6 4.8900 - 4.6000 0.99 5696 144 0.1960 0.2200 REMARK 3 7 4.6000 - 4.3700 0.98 5656 140 0.1976 0.2511 REMARK 3 8 4.3700 - 4.1800 0.98 5711 143 0.2169 0.2718 REMARK 3 9 4.1800 - 4.0200 0.97 5624 137 0.2210 0.2836 REMARK 3 10 4.0200 - 3.8800 0.97 5641 141 0.2430 0.3374 REMARK 3 11 3.8800 - 3.7600 0.97 5660 139 0.2531 0.2804 REMARK 3 12 3.7600 - 3.6500 0.97 5602 139 0.2669 0.3268 REMARK 3 13 3.6500 - 3.5600 0.97 5613 137 0.2853 0.3863 REMARK 3 14 3.5600 - 3.4700 0.97 5612 140 0.2969 0.3543 REMARK 3 15 3.4700 - 3.3900 0.97 5544 140 0.2960 0.2873 REMARK 3 16 3.3900 - 3.3200 0.97 5649 142 0.2912 0.3302 REMARK 3 17 3.3200 - 3.2500 0.97 5600 136 0.2992 0.3668 REMARK 3 18 3.2500 - 3.1900 0.97 5576 143 0.3200 0.3482 REMARK 3 19 3.1900 - 3.1300 0.96 5570 140 0.3212 0.3411 REMARK 3 20 3.1300 - 3.0800 0.96 5581 139 0.3273 0.3748 REMARK 3 21 3.0800 - 3.0300 0.96 5492 136 0.3378 0.3890 REMARK 3 22 3.0300 - 2.9800 0.95 5539 139 0.3755 0.4569 REMARK 3 23 2.9800 - 2.9400 0.96 5574 143 0.3478 0.3642 REMARK 3 24 2.9400 - 2.9000 0.95 5461 136 0.3530 0.3647 REMARK 3 25 2.9000 - 2.8600 0.95 5613 137 0.3423 0.4018 REMARK 3 26 2.8600 - 2.8200 0.94 5334 134 0.3593 0.3786 REMARK 3 27 2.8200 - 2.7900 0.95 5483 136 0.3602 0.3805 REMARK 3 28 2.7900 - 2.7500 0.93 5497 138 0.3782 0.3869 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) : 0.514 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 34.823 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 65.30 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 132.1 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 : 0.010 20492 REMARK 3 ANGLE : 1.356 29212 REMARK 3 CHIRALITY : 0.064 3516 REMARK 3 PLANARITY : 0.011 2652 REMARK 3 DIHEDRAL : 18.627 8312 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 59 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 3 THROUGH 36 ) REMARK 3 ORIGIN FOR THE GROUP (A): -27.7821 -1.4492 -10.5565 REMARK 3 T TENSOR REMARK 3 T11: 0.4576 T22: 0.5410 REMARK 3 T33: 0.6263 T12: 0.1476 REMARK 3 T13: -0.1139 T23: 0.1356 REMARK 3 L TENSOR REMARK 3 L11: 8.8201 L22: 6.0615 REMARK 3 L33: 3.0569 L12: 5.4877 REMARK 3 L13: -3.0921 L23: -0.3130 REMARK 3 S TENSOR REMARK 3 S11: 0.0609 S12: -0.3037 S13: -1.0612 REMARK 3 S21: -0.5543 S22: -0.0839 S23: -0.7594 REMARK 3 S31: 0.1746 S32: 0.1983 S33: 0.0037 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 37 THROUGH 136 ) REMARK 3 ORIGIN FOR THE GROUP (A): -32.9167 1.1490 -4.0419 REMARK 3 T TENSOR REMARK 3 T11: 0.6054 T22: 0.5040 REMARK 3 T33: 0.4991 T12: -0.0507 REMARK 3 T13: -0.0366 T23: -0.0016 REMARK 3 L TENSOR REMARK 3 L11: 5.3732 L22: 1.3179 REMARK 3 L33: 1.3995 L12: 2.0503 REMARK 3 L13: -0.0353 L23: 0.0481 REMARK 3 S TENSOR REMARK 3 S11: 0.6545 S12: -0.7533 S13: 0.0653 REMARK 3 S21: 0.3218 S22: -0.4528 S23: -0.0525 REMARK 3 S31: -0.3321 S32: -0.0279 S33: -0.1911 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 137 THROUGH 157 ) REMARK 3 ORIGIN FOR THE GROUP (A): -72.1355 0.7783 -14.1167 REMARK 3 T TENSOR REMARK 3 T11: 0.7392 T22: 0.8420 REMARK 3 T33: 0.7577 T12: 0.3624 REMARK 3 T13: -0.1131 T23: 0.0228 REMARK 3 L TENSOR REMARK 3 L11: 3.6046 L22: 2.2123 REMARK 3 L33: 3.0359 L12: 1.5657 REMARK 3 L13: -2.3243 L23: 0.5292 REMARK 3 S TENSOR REMARK 3 S11: -0.7793 S12: -1.3391 S13: 0.1256 REMARK 3 S21: 0.2911 S22: 0.9469 S23: 1.1069 REMARK 3 S31: -1.2347 S32: -0.7003 S33: -0.1338 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 158 THROUGH 187 ) REMARK 3 ORIGIN FOR THE GROUP (A): -58.7789 -2.3202 -14.8044 REMARK 3 T TENSOR REMARK 3 T11: 0.4254 T22: 0.5731 REMARK 3 T33: 0.5112 T12: 0.2190 REMARK 3 T13: -0.0033 T23: 0.0305 REMARK 3 L TENSOR REMARK 3 L11: 3.4289 L22: 3.8578 REMARK 3 L33: 1.6072 L12: 0.9273 REMARK 3 L13: -1.2786 L23: 1.6338 REMARK 3 S TENSOR REMARK 3 S11: 0.0860 S12: -0.0509 S13: 0.3006 REMARK 3 S21: -0.8364 S22: -0.4150 S23: -0.2987 REMARK 3 S31: 0.0867 S32: 0.0142 S33: 0.3213 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 188 THROUGH 228 ) REMARK 3 ORIGIN FOR THE GROUP (A): -67.7011 -4.9207 -19.6182 REMARK 3 T TENSOR REMARK 3 T11: 0.6941 T22: 0.8239 REMARK 3 T33: 0.6484 T12: 0.3114 REMARK 3 T13: -0.1190 T23: 0.0491 REMARK 3 L TENSOR REMARK 3 L11: 4.0799 L22: 5.3122 REMARK 3 L33: 3.4109 L12: 0.2843 REMARK 3 L13: 0.7862 L23: -0.4405 REMARK 3 S TENSOR REMARK 3 S11: 0.1415 S12: 0.7248 S13: 0.3544 REMARK 3 S21: -0.7571 S22: -0.0056 S23: 0.8348 REMARK 3 S31: -0.1305 S32: -0.9299 S33: -0.1286 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 1 THROUGH 39 ) REMARK 3 ORIGIN FOR THE GROUP (A): -39.4646 21.6172 -1.1521 REMARK 3 T TENSOR REMARK 3 T11: 1.0323 T22: 0.6231 REMARK 3 T33: 0.9352 T12: -0.0773 REMARK 3 T13: 0.1918 T23: -0.3304 REMARK 3 L TENSOR REMARK 3 L11: 3.6397 L22: 1.7018 REMARK 3 L33: 0.6152 L12: 0.8191 REMARK 3 L13: -0.4937 L23: 0.6090 REMARK 3 S TENSOR REMARK 3 S11: 0.4818 S12: -1.1934 S13: 1.0974 REMARK 3 S21: 0.3379 S22: -0.2325 S23: 0.4325 REMARK 3 S31: -0.7594 S32: -0.2719 S33: -0.0031 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 40 THROUGH 114 ) REMARK 3 ORIGIN FOR THE GROUP (A): -39.1124 20.6326 -7.8422 REMARK 3 T TENSOR REMARK 3 T11: 1.0414 T22: 0.3814 REMARK 3 T33: 1.0464 T12: 0.0507 REMARK 3 T13: 0.1794 T23: -0.1041 REMARK 3 L TENSOR REMARK 3 L11: 3.4875 L22: 0.1516 REMARK 3 L33: 1.4161 L12: -0.6803 REMARK 3 L13: -0.7728 L23: 0.0249 REMARK 3 S TENSOR REMARK 3 S11: 0.2732 S12: -0.0785 S13: 1.0387 REMARK 3 S21: 0.1568 S22: -0.2052 S23: 0.3514 REMARK 3 S31: -1.1182 S32: 0.0683 S33: -0.0008 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 115 THROUGH 173 ) REMARK 3 ORIGIN FOR THE GROUP (A): -67.1700 5.2998 -5.8409 REMARK 3 T TENSOR REMARK 3 T11: 0.6943 T22: 0.9074 REMARK 3 T33: 0.7037 T12: 0.4038 REMARK 3 T13: -0.0951 T23: -0.1703 REMARK 3 L TENSOR REMARK 3 L11: 3.4056 L22: 4.9528 REMARK 3 L33: 1.7466 L12: 0.1206 REMARK 3 L13: 0.1976 L23: -0.9007 REMARK 3 S TENSOR REMARK 3 S11: 0.1541 S12: -0.8638 S13: 0.4271 REMARK 3 S21: -0.0790 S22: -0.1985 S23: 0.2312 REMARK 3 S31: -0.6507 S32: -0.5115 S33: -0.0589 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 174 THROUGH 215 ) REMARK 3 ORIGIN FOR THE GROUP (A): -74.0192 4.0863 -2.0722 REMARK 3 T TENSOR REMARK 3 T11: 0.5677 T22: 1.0750 REMARK 3 T33: 0.8887 T12: 0.4991 REMARK 3 T13: -0.0390 T23: -0.1139 REMARK 3 L TENSOR REMARK 3 L11: 1.4623 L22: 5.5541 REMARK 3 L33: 3.0182 L12: 0.2295 REMARK 3 L13: -0.4822 L23: -1.7253 REMARK 3 S TENSOR REMARK 3 S11: -0.0103 S12: -0.6909 S13: 0.8012 REMARK 3 S21: 0.5857 S22: 0.4250 S23: 0.8948 REMARK 3 S31: -0.4736 S32: -1.3869 S33: -0.3532 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 1 THROUGH 15 ) REMARK 3 ORIGIN FOR THE GROUP (A): -6.6031 22.9754 30.4798 REMARK 3 T TENSOR REMARK 3 T11: 2.2502 T22: 2.5208 REMARK 3 T33: 1.5648 T12: 0.0069 REMARK 3 T13: -0.1745 T23: 0.5125 REMARK 3 L TENSOR REMARK 3 L11: 4.5729 L22: 5.4181 REMARK 3 L33: 3.3474 L12: -1.1019 REMARK 3 L13: -0.9219 L23: 2.5253 REMARK 3 S TENSOR REMARK 3 S11: -0.7521 S12: 0.9755 S13: 0.1624 REMARK 3 S21: 2.0453 S22: -0.6101 S23: -1.5374 REMARK 3 S31: 1.9128 S32: 1.6094 S33: 0.7742 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 16 THROUGH 35 ) REMARK 3 ORIGIN FOR THE GROUP (A): -4.1523 3.9724 30.7607 REMARK 3 T TENSOR REMARK 3 T11: 4.1363 T22: 4.2174 REMARK 3 T33: 4.9509 T12: 0.4460 REMARK 3 T13: -1.8188 T23: -1.0269 REMARK 3 L TENSOR REMARK 3 L11: 3.6989 L22: 2.6341 REMARK 3 L33: 5.5262 L12: -1.8052 REMARK 3 L13: -0.6327 L23: -2.7808 REMARK 3 S TENSOR REMARK 3 S11: -1.3586 S12: 0.4322 S13: -1.5579 REMARK 3 S21: -3.5756 S22: 0.4194 S23: 3.2719 REMARK 3 S31: 1.4508 S32: -0.2945 S33: 0.3763 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 36 THROUGH 45 ) REMARK 3 ORIGIN FOR THE GROUP (A): 2.8904 19.9009 17.4219 REMARK 3 T TENSOR REMARK 3 T11: 1.4967 T22: 2.7476 REMARK 3 T33: 1.7135 T12: -0.4025 REMARK 3 T13: -0.3425 T23: 0.2729 REMARK 3 L TENSOR REMARK 3 L11: 7.4198 L22: 5.3865 REMARK 3 L33: 8.3683 L12: 1.5211 REMARK 3 L13: 6.0959 L23: 5.3631 REMARK 3 S TENSOR REMARK 3 S11: -1.4995 S12: -0.9000 S13: -0.0205 REMARK 3 S21: 1.5197 S22: 0.1370 S23: -1.6034 REMARK 3 S31: -0.4560 S32: 2.7663 S33: 1.5642 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 46 THROUGH 60 ) REMARK 3 ORIGIN FOR THE GROUP (A): -8.6239 15.9415 1.9175 REMARK 3 T TENSOR REMARK 3 T11: 0.8876 T22: 0.9811 REMARK 3 T33: 0.9579 T12: -0.3590 REMARK 3 T13: 0.0142 T23: -0.1463 REMARK 3 L TENSOR REMARK 3 L11: 5.1050 L22: 4.3873 REMARK 3 L33: 2.6552 L12: 0.8779 REMARK 3 L13: -0.9327 L23: -2.1380 REMARK 3 S TENSOR REMARK 3 S11: 0.2718 S12: -1.1329 S13: 0.1204 REMARK 3 S21: 0.5344 S22: 0.0698 S23: -1.1044 REMARK 3 S31: -1.0046 S32: 0.4325 S33: -0.4693 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: CHAIN 'R' AND (RESID 61 THROUGH 72 ) REMARK 3 ORIGIN FOR THE GROUP (A): -13.4235 27.6419 28.1424 REMARK 3 T TENSOR REMARK 3 T11: 1.8446 T22: 1.7417 REMARK 3 T33: 1.0813 T12: 0.0770 REMARK 3 T13: -0.0223 T23: -0.2332 REMARK 3 L TENSOR REMARK 3 L11: 6.8576 L22: 7.2466 REMARK 3 L33: 4.6289 L12: 6.1381 REMARK 3 L13: -2.1066 L23: -4.5118 REMARK 3 S TENSOR REMARK 3 S11: 0.6566 S12: 0.2868 S13: -1.0397 REMARK 3 S21: 0.7738 S22: 0.3494 S23: -1.0780 REMARK 3 S31: -1.7401 S32: -0.5336 S33: -0.0805 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 3 THROUGH 20 ) REMARK 3 ORIGIN FOR THE GROUP (A): -46.5520 -8.8556 -35.3945 REMARK 3 T TENSOR REMARK 3 T11: 0.9361 T22: 0.2925 REMARK 3 T33: 0.5864 T12: 0.0796 REMARK 3 T13: -0.2569 T23: 0.0712 REMARK 3 L TENSOR REMARK 3 L11: 8.7221 L22: 1.9569 REMARK 3 L33: 5.7109 L12: -1.9469 REMARK 3 L13: -0.9711 L23: -0.4716 REMARK 3 S TENSOR REMARK 3 S11: 0.0471 S12: -0.7737 S13: -0.4186 REMARK 3 S21: -0.0172 S22: 0.3761 S23: -0.4303 REMARK 3 S31: -1.0509 S32: -0.0863 S33: 0.0210 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 21 THROUGH 102 ) REMARK 3 ORIGIN FOR THE GROUP (A): -51.4295 -7.3566 -43.6157 REMARK 3 T TENSOR REMARK 3 T11: 0.9957 T22: 0.3153 REMARK 3 T33: 0.5203 T12: 0.0901 REMARK 3 T13: -0.0098 T23: -0.0398 REMARK 3 L TENSOR REMARK 3 L11: 3.4357 L22: 3.2953 REMARK 3 L33: 5.3482 L12: 0.3318 REMARK 3 L13: 1.9640 L23: 0.5052 REMARK 3 S TENSOR REMARK 3 S11: 0.0230 S12: 0.1384 S13: -0.2449 REMARK 3 S21: -0.5141 S22: 0.1257 S23: -0.3006 REMARK 3 S31: -0.9525 S32: -0.2997 S33: -0.1491 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 103 THROUGH 189 ) REMARK 3 ORIGIN FOR THE GROUP (A): -26.4559 -4.4168 -35.4332 REMARK 3 T TENSOR REMARK 3 T11: 0.9449 T22: 0.4031 REMARK 3 T33: 0.7623 T12: -0.1736 REMARK 3 T13: 0.1596 T23: -0.2785 REMARK 3 L TENSOR REMARK 3 L11: 2.4049 L22: 1.9219 REMARK 3 L33: 3.5172 L12: 0.7788 REMARK 3 L13: 2.3397 L23: 0.4608 REMARK 3 S TENSOR REMARK 3 S11: -0.3082 S12: 0.3041 S13: -0.8639 REMARK 3 S21: -0.6397 S22: 0.7162 S23: -0.5130 REMARK 3 S31: -0.8360 S32: 0.4831 S33: -0.3933 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 190 THROUGH 228 ) REMARK 3 ORIGIN FOR THE GROUP (A): -11.6046 -5.6406 -25.5896 REMARK 3 T TENSOR REMARK 3 T11: 0.6064 T22: 0.6242 REMARK 3 T33: 1.3160 T12: 0.0324 REMARK 3 T13: 0.1033 T23: -0.3144 REMARK 3 L TENSOR REMARK 3 L11: 7.9876 L22: 2.5875 REMARK 3 L33: 3.4310 L12: 2.5403 REMARK 3 L13: -1.0448 L23: -0.7513 REMARK 3 S TENSOR REMARK 3 S11: -0.3602 S12: -0.0168 S13: -2.3047 REMARK 3 S21: -0.0845 S22: 0.4308 S23: -1.1005 REMARK 3 S31: 0.2811 S32: 0.7227 S33: 0.1061 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 1 THROUGH 26 ) REMARK 3 ORIGIN FOR THE GROUP (A): -36.6158 12.5615 -53.5123 REMARK 3 T TENSOR REMARK 3 T11: 2.9085 T22: 0.8528 REMARK 3 T33: 0.5987 T12: -0.5933 REMARK 3 T13: -0.1123 T23: 0.4548 REMARK 3 L TENSOR REMARK 3 L11: 1.0422 L22: 0.8022 REMARK 3 L33: 0.1047 L12: 0.4259 REMARK 3 L13: 0.0644 L23: 0.2329 REMARK 3 S TENSOR REMARK 3 S11: -0.4641 S12: 0.6804 S13: 0.2048 REMARK 3 S21: -0.2861 S22: -0.0492 S23: -0.6148 REMARK 3 S31: -0.3992 S32: 0.0807 S33: 0.2500 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 27 THROUGH 39 ) REMARK 3 ORIGIN FOR THE GROUP (A): -46.8733 8.9896 -53.1317 REMARK 3 T TENSOR REMARK 3 T11: 2.5924 T22: 0.6580 REMARK 3 T33: 0.3161 T12: -0.1644 REMARK 3 T13: -0.5877 T23: 0.2955 REMARK 3 L TENSOR REMARK 3 L11: 0.7673 L22: 0.1277 REMARK 3 L33: 1.9851 L12: 0.2144 REMARK 3 L13: -1.2277 L23: -0.3132 REMARK 3 S TENSOR REMARK 3 S11: -0.4490 S12: 0.8501 S13: 0.2724 REMARK 3 S21: -0.9632 S22: 0.1760 S23: -0.1566 REMARK 3 S31: -0.2806 S32: -0.2683 S33: -0.0802 REMARK 3 TLS GROUP : 21 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 40 THROUGH 62 ) REMARK 3 ORIGIN FOR THE GROUP (A): -46.4337 13.7541 -42.2218 REMARK 3 T TENSOR REMARK 3 T11: 2.3291 T22: -0.4350 REMARK 3 T33: 0.3160 T12: 0.3930 REMARK 3 T13: -0.6287 T23: 0.5980 REMARK 3 L TENSOR REMARK 3 L11: 2.3022 L22: 0.8154 REMARK 3 L33: 0.4840 L12: -0.2528 REMARK 3 L13: 1.0214 L23: -0.3347 REMARK 3 S TENSOR REMARK 3 S11: -0.8960 S12: 0.1052 S13: 0.7102 REMARK 3 S21: -0.9955 S22: 0.3043 S23: 0.0645 REMARK 3 S31: -1.7926 S32: -0.0996 S33: 0.3855 REMARK 3 TLS GROUP : 22 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 63 THROUGH 103 ) REMARK 3 ORIGIN FOR THE GROUP (A): -42.5304 11.9452 -50.4217 REMARK 3 T TENSOR REMARK 3 T11: 2.9156 T22: 0.0932 REMARK 3 T33: 0.0183 T12: -0.4441 REMARK 3 T13: -0.5285 T23: -0.5570 REMARK 3 L TENSOR REMARK 3 L11: 1.7246 L22: 1.2010 REMARK 3 L33: 1.4972 L12: -1.3902 REMARK 3 L13: 0.6357 L23: -0.3618 REMARK 3 S TENSOR REMARK 3 S11: -1.1150 S12: 0.2542 S13: 0.9736 REMARK 3 S21: -0.4603 S22: -0.0356 S23: -0.3797 REMARK 3 S31: -0.9042 S32: -0.1187 S33: -0.3606 REMARK 3 TLS GROUP : 23 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 104 THROUGH 114 ) REMARK 3 ORIGIN FOR THE GROUP (A): -21.5020 15.5346 -42.9067 REMARK 3 T TENSOR REMARK 3 T11: 2.4882 T22: 0.9220 REMARK 3 T33: 1.1965 T12: -1.0828 REMARK 3 T13: -0.1379 T23: 0.3717 REMARK 3 L TENSOR REMARK 3 L11: 1.6433 L22: 2.5584 REMARK 3 L33: 0.0007 L12: -0.5163 REMARK 3 L13: 0.0376 L23: 0.0727 REMARK 3 S TENSOR REMARK 3 S11: 0.1914 S12: -0.0164 S13: 0.6022 REMARK 3 S21: 0.2203 S22: -0.0385 S23: -0.8848 REMARK 3 S31: -0.9735 S32: 0.8804 S33: 0.4399 REMARK 3 TLS GROUP : 24 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 115 THROUGH 129 ) REMARK 3 ORIGIN FOR THE GROUP (A): -6.2849 -9.7611 -36.7525 REMARK 3 T TENSOR REMARK 3 T11: 1.0167 T22: 1.5387 REMARK 3 T33: 1.9412 T12: -0.1665 REMARK 3 T13: 0.6226 T23: -0.8281 REMARK 3 L TENSOR REMARK 3 L11: 0.8947 L22: 2.2405 REMARK 3 L33: 2.3831 L12: -0.3344 REMARK 3 L13: 1.1362 L23: 0.9994 REMARK 3 S TENSOR REMARK 3 S11: -0.4461 S12: 0.6893 S13: -1.5187 REMARK 3 S21: -0.5787 S22: 0.6796 S23: -0.7362 REMARK 3 S31: -0.0829 S32: 1.4566 S33: -0.6612 REMARK 3 TLS GROUP : 25 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 130 THROUGH 151 ) REMARK 3 ORIGIN FOR THE GROUP (A): -12.5644 1.5487 -45.4949 REMARK 3 T TENSOR REMARK 3 T11: 1.6555 T22: 2.2210 REMARK 3 T33: 1.0460 T12: -0.9376 REMARK 3 T13: 0.6741 T23: -0.3597 REMARK 3 L TENSOR REMARK 3 L11: 1.7799 L22: 1.3925 REMARK 3 L33: 0.9733 L12: -0.0448 REMARK 3 L13: 1.1691 L23: -0.5416 REMARK 3 S TENSOR REMARK 3 S11: -0.7254 S12: 2.4222 S13: -0.6663 REMARK 3 S21: -1.7753 S22: 0.3951 S23: -0.6259 REMARK 3 S31: -0.2327 S32: 0.9673 S33: 0.1125 REMARK 3 TLS GROUP : 26 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 152 THROUGH 164 ) REMARK 3 ORIGIN FOR THE GROUP (A): -11.7591 -6.2708 -50.7777 REMARK 3 T TENSOR REMARK 3 T11: 1.4445 T22: 2.5230 REMARK 3 T33: 1.0001 T12: -0.3466 REMARK 3 T13: 0.6864 T23: -0.8017 REMARK 3 L TENSOR REMARK 3 L11: 4.7044 L22: 0.9250 REMARK 3 L33: 2.8680 L12: -1.1487 REMARK 3 L13: -3.5572 L23: 0.5197 REMARK 3 S TENSOR REMARK 3 S11: 0.1018 S12: 1.7252 S13: -1.1457 REMARK 3 S21: -0.6629 S22: -0.3284 S23: -0.3990 REMARK 3 S31: 0.1023 S32: 1.0113 S33: 1.0019 REMARK 3 TLS GROUP : 27 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 165 THROUGH 175 ) REMARK 3 ORIGIN FOR THE GROUP (A): -21.9005 10.4046 -36.8254 REMARK 3 T TENSOR REMARK 3 T11: 1.8052 T22: 1.5245 REMARK 3 T33: 0.6550 T12: -0.9972 REMARK 3 T13: 0.1981 T23: 0.0700 REMARK 3 L TENSOR REMARK 3 L11: 3.9033 L22: 2.0969 REMARK 3 L33: 3.6689 L12: 1.6362 REMARK 3 L13: -0.6072 L23: 0.7462 REMARK 3 S TENSOR REMARK 3 S11: -0.8792 S12: -0.0022 S13: -0.2527 REMARK 3 S21: 0.2612 S22: -0.4682 S23: -0.1319 REMARK 3 S31: -0.7459 S32: 0.7281 S33: -0.4998 REMARK 3 TLS GROUP : 28 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 176 THROUGH 198 ) REMARK 3 ORIGIN FOR THE GROUP (A): -5.7686 -9.0205 -46.8119 REMARK 3 T TENSOR REMARK 3 T11: 1.6842 T22: 1.8458 REMARK 3 T33: 1.5272 T12: -0.2485 REMARK 3 T13: 0.6914 T23: -0.5534 REMARK 3 L TENSOR REMARK 3 L11: 1.9732 L22: 0.0859 REMARK 3 L33: 1.9212 L12: -0.2811 REMARK 3 L13: 1.9270 L23: -0.3412 REMARK 3 S TENSOR REMARK 3 S11: 0.6299 S12: 0.8358 S13: -0.4892 REMARK 3 S21: -2.1555 S22: -0.1566 S23: -1.6091 REMARK 3 S31: 0.4697 S32: 1.2959 S33: -0.5536 REMARK 3 TLS GROUP : 29 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 199 THROUGH 215 ) REMARK 3 ORIGIN FOR THE GROUP (A): -2.2790 2.3304 -45.4193 REMARK 3 T TENSOR REMARK 3 T11: 1.3579 T22: 2.2867 REMARK 3 T33: 1.5225 T12: -0.3629 REMARK 3 T13: 0.7055 T23: -0.1973 REMARK 3 L TENSOR REMARK 3 L11: 2.4244 L22: 1.6096 REMARK 3 L33: 2.0918 L12: 1.2077 REMARK 3 L13: 0.2202 L23: 0.9256 REMARK 3 S TENSOR REMARK 3 S11: -0.3053 S12: 1.1512 S13: -0.4087 REMARK 3 S21: -0.9223 S22: 0.4756 S23: -1.6667 REMARK 3 S31: 0.2962 S32: 1.6317 S33: 0.2415 REMARK 3 TLS GROUP : 30 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 1 THROUGH 10 ) REMARK 3 ORIGIN FOR THE GROUP (A): -68.4132 9.3667 -86.5829 REMARK 3 T TENSOR REMARK 3 T11: 1.1998 T22: 1.4760 REMARK 3 T33: 1.4222 T12: -0.2835 REMARK 3 T13: -0.2165 T23: -0.1676 REMARK 3 L TENSOR REMARK 3 L11: 9.8474 L22: 4.9098 REMARK 3 L33: 4.6741 L12: -0.8382 REMARK 3 L13: -5.7030 L23: -2.1488 REMARK 3 S TENSOR REMARK 3 S11: -0.1527 S12: -0.9178 S13: 2.0605 REMARK 3 S21: -0.8285 S22: 0.2494 S23: 1.6310 REMARK 3 S31: 1.2728 S32: -0.6825 S33: -0.2287 REMARK 3 TLS GROUP : 31 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 11 THROUGH 35 ) REMARK 3 ORIGIN FOR THE GROUP (A): -80.3387 -12.5156 -77.5359 REMARK 3 T TENSOR REMARK 3 T11: 4.8431 T22: 2.4787 REMARK 3 T33: 2.7139 T12: 0.4563 REMARK 3 T13: -0.9647 T23: -0.8557 REMARK 3 L TENSOR REMARK 3 L11: 5.5624 L22: 4.5110 REMARK 3 L33: 6.1496 L12: -4.3315 REMARK 3 L13: 1.7344 L23: -3.8537 REMARK 3 S TENSOR REMARK 3 S11: 0.3873 S12: 0.4651 S13: -1.2140 REMARK 3 S21: 2.3307 S22: -1.5593 S23: 0.8830 REMARK 3 S31: 1.0759 S32: 0.0965 S33: 1.4145 REMARK 3 TLS GROUP : 32 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 36 THROUGH 55 ) REMARK 3 ORIGIN FOR THE GROUP (A): -75.4452 5.0250 -60.7771 REMARK 3 T TENSOR REMARK 3 T11: 1.4402 T22: 0.8677 REMARK 3 T33: 0.9364 T12: 0.2165 REMARK 3 T13: -0.1678 T23: 0.0454 REMARK 3 L TENSOR REMARK 3 L11: 7.0913 L22: 5.7540 REMARK 3 L33: 5.0740 L12: -3.7088 REMARK 3 L13: 0.8526 L23: -0.4969 REMARK 3 S TENSOR REMARK 3 S11: -1.3485 S12: 0.7493 S13: -0.3033 REMARK 3 S21: 0.0618 S22: 0.6897 S23: 0.8177 REMARK 3 S31: -0.8651 S32: -0.5806 S33: 0.2938 REMARK 3 TLS GROUP : 33 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 56 THROUGH 72 ) REMARK 3 ORIGIN FOR THE GROUP (A): -69.7960 9.2695 -75.4061 REMARK 3 T TENSOR REMARK 3 T11: 1.3279 T22: 1.1526 REMARK 3 T33: 0.9985 T12: 0.0217 REMARK 3 T13: -0.2467 T23: -0.0412 REMARK 3 L TENSOR REMARK 3 L11: 3.7404 L22: 0.1607 REMARK 3 L33: 5.5032 L12: -0.6485 REMARK 3 L13: -4.5479 L23: 0.6236 REMARK 3 S TENSOR REMARK 3 S11: -0.1378 S12: 1.1180 S13: -0.6775 REMARK 3 S21: -0.0614 S22: 0.1024 S23: -0.0669 REMARK 3 S31: -0.0067 S32: -1.5190 S33: -0.2650 REMARK 3 TLS GROUP : 34 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 1 THROUGH 10 ) REMARK 3 ORIGIN FOR THE GROUP (A): -82.8344 -27.0761 -26.6124 REMARK 3 T TENSOR REMARK 3 T11: 1.1454 T22: 1.4836 REMARK 3 T33: 0.8634 T12: 0.1232 REMARK 3 T13: -0.1581 T23: -0.1235 REMARK 3 L TENSOR REMARK 3 L11: 5.2843 L22: 2.8154 REMARK 3 L33: 2.7331 L12: -2.5904 REMARK 3 L13: -2.5939 L23: -0.1706 REMARK 3 S TENSOR REMARK 3 S11: -0.1199 S12: -0.3602 S13: 0.8302 REMARK 3 S21: -0.0572 S22: -0.1309 S23: 0.3328 REMARK 3 S31: 1.3559 S32: 0.4783 S33: 0.2138 REMARK 3 TLS GROUP : 35 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 11 THROUGH 20 ) REMARK 3 ORIGIN FOR THE GROUP (A): -86.9516 -49.6850 -20.3238 REMARK 3 T TENSOR REMARK 3 T11: 2.7871 T22: 1.4733 REMARK 3 T33: 3.0852 T12: -0.2537 REMARK 3 T13: -0.4809 T23: -0.1331 REMARK 3 L TENSOR REMARK 3 L11: 3.7604 L22: 0.0635 REMARK 3 L33: 6.0766 L12: 0.2575 REMARK 3 L13: 4.7921 L23: 0.3644 REMARK 3 S TENSOR REMARK 3 S11: 1.6301 S12: -1.3626 S13: -2.6928 REMARK 3 S21: -0.0901 S22: 1.0849 S23: -1.0211 REMARK 3 S31: 2.5350 S32: -0.3027 S33: -2.3594 REMARK 3 TLS GROUP : 36 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 21 THROUGH 25 ) REMARK 3 ORIGIN FOR THE GROUP (A): -76.2171 -47.3055 -13.0348 REMARK 3 T TENSOR REMARK 3 T11: 3.5217 T22: 2.3624 REMARK 3 T33: 3.3572 T12: -0.5315 REMARK 3 T13: -0.6028 T23: -0.4096 REMARK 3 L TENSOR REMARK 3 L11: 3.6628 L22: 1.6130 REMARK 3 L33: 9.3107 L12: -0.5534 REMARK 3 L13: 3.4125 L23: -3.4875 REMARK 3 S TENSOR REMARK 3 S11: 0.9355 S12: -0.9743 S13: -1.6111 REMARK 3 S21: -0.5484 S22: 0.8875 S23: -0.8879 REMARK 3 S31: 1.6288 S32: 0.4742 S33: -2.0887 REMARK 3 TLS GROUP : 37 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 26 THROUGH 30 ) REMARK 3 ORIGIN FOR THE GROUP (A): -85.2612 -48.9807 -31.1422 REMARK 3 T TENSOR REMARK 3 T11: 2.4188 T22: 1.9434 REMARK 3 T33: 2.4642 T12: -0.2827 REMARK 3 T13: 0.2989 T23: -0.2021 REMARK 3 L TENSOR REMARK 3 L11: 6.4243 L22: 7.3869 REMARK 3 L33: 4.7756 L12: 4.6473 REMARK 3 L13: 0.5792 L23: 4.7164 REMARK 3 S TENSOR REMARK 3 S11: -0.1486 S12: -0.6604 S13: -1.0622 REMARK 3 S21: -1.7143 S22: -0.3315 S23: 0.3658 REMARK 3 S31: 0.1390 S32: -0.6476 S33: 0.1054 REMARK 3 TLS GROUP : 38 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 31 THROUGH 40 ) REMARK 3 ORIGIN FOR THE GROUP (A):-102.7886 -37.8755 -21.7619 REMARK 3 T TENSOR REMARK 3 T11: 2.2490 T22: 3.2102 REMARK 3 T33: 2.0612 T12: -0.2341 REMARK 3 T13: -0.8161 T23: -0.5565 REMARK 3 L TENSOR REMARK 3 L11: 0.0125 L22: 4.7066 REMARK 3 L33: 6.0134 L12: 0.2184 REMARK 3 L13: 0.1104 L23: 3.7555 REMARK 3 S TENSOR REMARK 3 S11: 0.2871 S12: -0.7949 S13: -0.4494 REMARK 3 S21: -2.4883 S22: -1.3112 S23: 2.3861 REMARK 3 S31: -0.3197 S32: -2.9757 S33: 1.5785 REMARK 3 TLS GROUP : 39 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 41 THROUGH 45 ) REMARK 3 ORIGIN FOR THE GROUP (A): -88.4866 -36.0642 -8.2677 REMARK 3 T TENSOR REMARK 3 T11: 0.9908 T22: 2.3274 REMARK 3 T33: 1.1697 T12: -0.4813 REMARK 3 T13: 0.0857 T23: 0.1571 REMARK 3 L TENSOR REMARK 3 L11: 3.1280 L22: 2.5933 REMARK 3 L33: 9.7751 L12: 1.2508 REMARK 3 L13: 0.1258 L23: 4.5372 REMARK 3 S TENSOR REMARK 3 S11: -0.1124 S12: -1.4848 S13: -0.7364 REMARK 3 S21: -0.5622 S22: -0.8524 S23: 0.2293 REMARK 3 S31: 0.5234 S32: -0.6598 S33: 0.4934 REMARK 3 TLS GROUP : 40 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 46 THROUGH 60 ) REMARK 3 ORIGIN FOR THE GROUP (A): -83.7972 -33.4112 5.0958 REMARK 3 T TENSOR REMARK 3 T11: 0.7196 T22: 1.7556 REMARK 3 T33: 0.9095 T12: -0.2135 REMARK 3 T13: -0.2738 T23: 0.1347 REMARK 3 L TENSOR REMARK 3 L11: 1.3127 L22: 1.2603 REMARK 3 L33: 0.7407 L12: -0.4954 REMARK 3 L13: -0.7059 L23: 0.9189 REMARK 3 S TENSOR REMARK 3 S11: -0.3534 S12: 0.6840 S13: -0.6182 REMARK 3 S21: -1.1199 S22: 0.9074 S23: 0.7432 REMARK 3 S31: -0.4283 S32: -1.4163 S33: -0.3561 REMARK 3 TLS GROUP : 41 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 61 THROUGH 65 ) REMARK 3 ORIGIN FOR THE GROUP (A): -90.6894 -26.1713 -17.1013 REMARK 3 T TENSOR REMARK 3 T11: 1.7492 T22: 2.9104 REMARK 3 T33: 1.2670 T12: 0.1513 REMARK 3 T13: -0.3118 T23: -0.0164 REMARK 3 L TENSOR REMARK 3 L11: 0.6528 L22: 0.6685 REMARK 3 L33: 4.0322 L12: -0.1426 REMARK 3 L13: -0.2487 L23: 1.6363 REMARK 3 S TENSOR REMARK 3 S11: 1.0119 S12: 1.3724 S13: 0.2756 REMARK 3 S21: -1.0333 S22: -0.0861 S23: -0.6493 REMARK 3 S31: -1.0376 S32: -1.4301 S33: -0.4641 REMARK 3 TLS GROUP : 42 REMARK 3 SELECTION: CHAIN 'F' AND (RESID 66 THROUGH 72 ) REMARK 3 ORIGIN FOR THE GROUP (A): -74.8225 -27.9459 -26.9933 REMARK 3 T TENSOR REMARK 3 T11: 1.2903 T22: 1.9059 REMARK 3 T33: 0.8951 T12: 0.2066 REMARK 3 T13: -0.0286 T23: -0.0483 REMARK 3 L TENSOR REMARK 3 L11: 3.1485 L22: 2.2542 REMARK 3 L33: 2.9047 L12: -1.1185 REMARK 3 L13: -1.5197 L23: 0.2757 REMARK 3 S TENSOR REMARK 3 S11: 0.7454 S12: 1.3001 S13: 0.2259 REMARK 3 S21: -0.2637 S22: -0.2188 S23: -0.6312 REMARK 3 S31: -0.4920 S32: -1.5368 S33: -0.7000 REMARK 3 TLS GROUP : 43 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 3 THROUGH 36 ) REMARK 3 ORIGIN FOR THE GROUP (A): -62.2646 -40.6024 22.9892 REMARK 3 T TENSOR REMARK 3 T11: 0.3592 T22: 0.6229 REMARK 3 T33: 0.4983 T12: -0.1168 REMARK 3 T13: -0.0927 T23: 0.0328 REMARK 3 L TENSOR REMARK 3 L11: 7.4158 L22: 2.9746 REMARK 3 L33: 4.5709 L12: -0.4844 REMARK 3 L13: 0.1633 L23: -1.5435 REMARK 3 S TENSOR REMARK 3 S11: 0.3700 S12: -0.0548 S13: -0.6556 REMARK 3 S21: -0.3012 S22: -0.1242 S23: 0.3505 REMARK 3 S31: 0.6453 S32: -0.8393 S33: -0.2922 REMARK 3 TLS GROUP : 44 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 37 THROUGH 102 ) REMARK 3 ORIGIN FOR THE GROUP (A): -59.7128 -40.8703 13.9506 REMARK 3 T TENSOR REMARK 3 T11: 0.3260 T22: 0.6475 REMARK 3 T33: 0.5700 T12: -0.0529 REMARK 3 T13: -0.0255 T23: -0.0770 REMARK 3 L TENSOR REMARK 3 L11: 3.7260 L22: 2.8910 REMARK 3 L33: 3.4040 L12: -1.4870 REMARK 3 L13: 0.6715 L23: -0.1217 REMARK 3 S TENSOR REMARK 3 S11: 0.0600 S12: 0.9884 S13: -0.1637 REMARK 3 S21: -0.3543 S22: -0.0301 S23: -0.1193 REMARK 3 S31: 0.3763 S32: -0.0950 S33: -0.0507 REMARK 3 TLS GROUP : 45 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 103 THROUGH 157 ) REMARK 3 ORIGIN FOR THE GROUP (A): -41.7081 -31.1095 22.7563 REMARK 3 T TENSOR REMARK 3 T11: 0.2552 T22: 0.8191 REMARK 3 T33: 0.6401 T12: 0.2011 REMARK 3 T13: -0.2371 T23: -0.1283 REMARK 3 L TENSOR REMARK 3 L11: 2.7333 L22: 3.0145 REMARK 3 L33: 3.6307 L12: 0.2867 REMARK 3 L13: 1.4142 L23: 0.3500 REMARK 3 S TENSOR REMARK 3 S11: -0.1811 S12: 0.3357 S13: -0.3747 REMARK 3 S21: 0.4760 S22: 0.3582 S23: -0.6323 REMARK 3 S31: 0.2618 S32: 0.4971 S33: -0.2909 REMARK 3 TLS GROUP : 46 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 158 THROUGH 228 ) REMARK 3 ORIGIN FOR THE GROUP (A): -28.0680 -29.8644 31.7097 REMARK 3 T TENSOR REMARK 3 T11: 0.5271 T22: 1.1663 REMARK 3 T33: 0.9307 T12: 0.0695 REMARK 3 T13: -0.2641 T23: 0.0112 REMARK 3 L TENSOR REMARK 3 L11: 2.5259 L22: 3.5066 REMARK 3 L33: 2.8852 L12: -1.5488 REMARK 3 L13: -1.7826 L23: -0.7927 REMARK 3 S TENSOR REMARK 3 S11: -0.1161 S12: 0.0551 S13: -0.6526 REMARK 3 S21: 1.4998 S22: 0.2441 S23: -0.8865 REMARK 3 S31: 0.0288 S32: 0.8412 S33: -0.0591 REMARK 3 TLS GROUP : 47 REMARK 3 SELECTION: CHAIN 'E' AND (RESID 1 THROUGH 76 ) REMARK 3 ORIGIN FOR THE GROUP (A): -59.1098 -18.4534 9.8451 REMARK 3 T TENSOR REMARK 3 T11: 0.2585 T22: 0.6963 REMARK 3 T33: 0.5806 T12: 0.0545 REMARK 3 T13: -0.0543 T23: 0.0667 REMARK 3 L TENSOR REMARK 3 L11: 1.0424 L22: 2.8191 REMARK 3 L33: 5.0833 L12: -0.2948 REMARK 3 L13: -0.2938 L23: -0.3454 REMARK 3 S TENSOR REMARK 3 S11: -0.0222 S12: 0.5622 S13: 0.1057 REMARK 3 S21: -0.1217 S22: -0.1908 S23: 0.0229 REMARK 3 S31: -0.4462 S32: -0.0612 S33: 0.1847 REMARK 3 TLS GROUP : 48 REMARK 3 SELECTION: CHAIN 'E' AND (RESID 77 THROUGH 114 ) REMARK 3 ORIGIN FOR THE GROUP (A): -51.9225 -18.6779 13.3551 REMARK 3 T TENSOR REMARK 3 T11: 0.3583 T22: 0.8022 REMARK 3 T33: 0.5750 T12: -0.0795 REMARK 3 T13: -0.1185 T23: 0.0409 REMARK 3 L TENSOR REMARK 3 L11: 2.2038 L22: 1.0381 REMARK 3 L33: 1.2826 L12: 0.5943 REMARK 3 L13: -0.2831 L23: -0.0688 REMARK 3 S TENSOR REMARK 3 S11: -0.4104 S12: 0.4069 S13: 0.1845 REMARK 3 S21: -0.3587 S22: 0.1100 S23: -0.0832 REMARK 3 S31: -0.3907 S32: 0.4551 S33: 0.1020 REMARK 3 TLS GROUP : 49 REMARK 3 SELECTION: CHAIN 'E' AND (RESID 115 THROUGH 215 ) REMARK 3 ORIGIN FOR THE GROUP (A): -22.4536 -24.6290 16.7644 REMARK 3 T TENSOR REMARK 3 T11: 0.4706 T22: 1.9875 REMARK 3 T33: 1.1729 T12: -0.3041 REMARK 3 T13: 0.1088 T23: -0.2124 REMARK 3 L TENSOR REMARK 3 L11: 3.5519 L22: 3.4944 REMARK 3 L33: 1.5879 L12: -0.8522 REMARK 3 L13: -0.0111 L23: 0.2066 REMARK 3 S TENSOR REMARK 3 S11: -0.5709 S12: 1.3128 S13: -0.8719 REMARK 3 S21: -0.6369 S22: 0.7117 S23: -1.0343 REMARK 3 S31: -0.2501 S32: 1.2302 S33: 0.0657 REMARK 3 TLS GROUP : 50 REMARK 3 SELECTION: CHAIN 'O' AND (RESID 1 THROUGH 10 ) REMARK 3 ORIGIN FOR THE GROUP (A): -27.4985 -14.0032 91.0186 REMARK 3 T TENSOR REMARK 3 T11: 0.7529 T22: 1.7088 REMARK 3 T33: 1.0165 T12: 0.1389 REMARK 3 T13: -0.0819 T23: -0.0955 REMARK 3 L TENSOR REMARK 3 L11: 3.3244 L22: 8.7083 REMARK 3 L33: 1.8470 L12: -2.1347 REMARK 3 L13: -0.9039 L23: 0.7508 REMARK 3 S TENSOR REMARK 3 S11: 0.1382 S12: 2.5560 S13: -0.1448 REMARK 3 S21: -1.2089 S22: -1.0062 S23: 0.7153 REMARK 3 S31: 0.4098 S32: -0.3573 S33: 0.6413 REMARK 3 TLS GROUP : 51 REMARK 3 SELECTION: CHAIN 'O' AND (RESID 11 THROUGH 40 ) REMARK 3 ORIGIN FOR THE GROUP (A): -10.3302 -29.4494 86.1764 REMARK 3 T TENSOR REMARK 3 T11: 3.2435 T22: 5.2424 REMARK 3 T33: 3.8290 T12: -0.7897 REMARK 3 T13: -1.0780 T23: -1.5569 REMARK 3 L TENSOR REMARK 3 L11: 4.1642 L22: 5.4613 REMARK 3 L33: 5.3035 L12: -4.5736 REMARK 3 L13: 0.5837 L23: -2.1469 REMARK 3 S TENSOR REMARK 3 S11: -0.6565 S12: 1.3982 S13: -2.3847 REMARK 3 S21: -1.1036 S22: 0.1266 S23: 3.4528 REMARK 3 S31: 2.1613 S32: -2.9701 S33: 0.3450 REMARK 3 TLS GROUP : 52 REMARK 3 SELECTION: CHAIN 'O' AND (RESID 41 THROUGH 60 ) REMARK 3 ORIGIN FOR THE GROUP (A): -25.5487 -18.5499 64.2109 REMARK 3 T TENSOR REMARK 3 T11: 1.5562 T22: 2.4728 REMARK 3 T33: 1.4351 T12: -0.1094 REMARK 3 T13: -0.5402 T23: -0.4943 REMARK 3 L TENSOR REMARK 3 L11: 3.0081 L22: 4.3903 REMARK 3 L33: 7.2596 L12: 1.5341 REMARK 3 L13: 2.6602 L23: 0.9841 REMARK 3 S TENSOR REMARK 3 S11: -0.3607 S12: -3.0116 S13: 0.0644 REMARK 3 S21: 1.1335 S22: 0.6116 S23: -1.6792 REMARK 3 S31: -2.3793 S32: -0.7637 S33: -0.0514 REMARK 3 TLS GROUP : 53 REMARK 3 SELECTION: CHAIN 'O' AND (RESID 61 THROUGH 72 ) REMARK 3 ORIGIN FOR THE GROUP (A): -29.5732 -14.2866 87.9176 REMARK 3 T TENSOR REMARK 3 T11: 0.9757 T22: 2.6337 REMARK 3 T33: 1.1955 T12: -0.3758 REMARK 3 T13: -0.2160 T23: 0.0335 REMARK 3 L TENSOR REMARK 3 L11: 4.8374 L22: 5.4422 REMARK 3 L33: 0.9069 L12: 1.6134 REMARK 3 L13: -0.6127 L23: -2.1596 REMARK 3 S TENSOR REMARK 3 S11: -1.6198 S12: 1.4558 S13: -0.8474 REMARK 3 S21: -0.6940 S22: 0.0041 S23: -0.8979 REMARK 3 S31: -0.7496 S32: 1.0099 S33: 1.3956 REMARK 3 TLS GROUP : 54 REMARK 3 SELECTION: CHAIN 'G' AND (RESID 3 THROUGH 115 ) REMARK 3 ORIGIN FOR THE GROUP (A): -46.2795 -33.5792 55.2615 REMARK 3 T TENSOR REMARK 3 T11: 0.9895 T22: 0.9996 REMARK 3 T33: 0.9442 T12: 0.0601 REMARK 3 T13: -0.0192 T23: 0.1148 REMARK 3 L TENSOR REMARK 3 L11: 2.8486 L22: 4.2237 REMARK 3 L33: 2.1066 L12: -0.2437 REMARK 3 L13: 1.2800 L23: 2.0046 REMARK 3 S TENSOR REMARK 3 S11: 0.0654 S12: -0.1512 S13: 0.4229 REMARK 3 S21: -0.5366 S22: -0.4523 S23: -0.3829 REMARK 3 S31: 0.0188 S32: -0.1188 S33: 0.3489 REMARK 3 TLS GROUP : 55 REMARK 3 SELECTION: CHAIN 'G' AND (RESID 116 THROUGH 228 ) REMARK 3 ORIGIN FOR THE GROUP (A): -77.1748 -42.8533 42.5730 REMARK 3 T TENSOR REMARK 3 T11: 0.5463 T22: 0.7090 REMARK 3 T33: 0.7479 T12: 0.0848 REMARK 3 T13: -0.0986 T23: 0.1692 REMARK 3 L TENSOR REMARK 3 L11: 3.2224 L22: 6.9597 REMARK 3 L33: 9.2346 L12: -0.0285 REMARK 3 L13: -0.9280 L23: 1.8440 REMARK 3 S TENSOR REMARK 3 S11: 0.1986 S12: 0.2295 S13: -0.2458 REMARK 3 S21: 0.6740 S22: 0.5346 S23: 0.3468 REMARK 3 S31: 1.2271 S32: -0.7995 S33: -0.5128 REMARK 3 TLS GROUP : 56 REMARK 3 SELECTION: CHAIN 'I' AND (RESID 1 THROUGH 49 ) REMARK 3 ORIGIN FOR THE GROUP (A): -58.7339 -16.5180 56.9492 REMARK 3 T TENSOR REMARK 3 T11: 1.0191 T22: 0.8223 REMARK 3 T33: 1.1221 T12: -0.0606 REMARK 3 T13: -0.0283 T23: -0.1563 REMARK 3 L TENSOR REMARK 3 L11: 8.1924 L22: 5.2749 REMARK 3 L33: 3.1011 L12: 0.3128 REMARK 3 L13: 1.5523 L23: -1.4937 REMARK 3 S TENSOR REMARK 3 S11: -0.5275 S12: -0.0239 S13: 0.6556 REMARK 3 S21: 0.2358 S22: -0.2573 S23: 0.2653 REMARK 3 S31: -0.6583 S32: -1.0350 S33: 0.1767 REMARK 3 TLS GROUP : 57 REMARK 3 SELECTION: CHAIN 'I' AND (RESID 50 THROUGH 114 ) REMARK 3 ORIGIN FOR THE GROUP (A): -59.2069 -15.0666 53.0320 REMARK 3 T TENSOR REMARK 3 T11: 1.3170 T22: 1.0836 REMARK 3 T33: 1.1453 T12: 0.0386 REMARK 3 T13: -0.0201 T23: -0.0866 REMARK 3 L TENSOR REMARK 3 L11: 3.4223 L22: 1.2443 REMARK 3 L33: -0.0508 L12: 0.9059 REMARK 3 L13: 0.1429 L23: 0.0444 REMARK 3 S TENSOR REMARK 3 S11: 0.0221 S12: 0.0519 S13: 0.8526 REMARK 3 S21: 0.7279 S22: -0.1678 S23: 0.0733 REMARK 3 S31: 0.1606 S32: -0.0714 S33: 0.1868 REMARK 3 TLS GROUP : 58 REMARK 3 SELECTION: CHAIN 'I' AND (RESID 115 THROUGH 175 ) REMARK 3 ORIGIN FOR THE GROUP (A): -84.8826 -34.9364 51.1329 REMARK 3 T TENSOR REMARK 3 T11: 0.7448 T22: 1.3358 REMARK 3 T33: 0.9061 T12: 0.2344 REMARK 3 T13: 0.3034 T23: 0.2848 REMARK 3 L TENSOR REMARK 3 L11: 4.4422 L22: 6.7698 REMARK 3 L33: 5.8819 L12: -0.0826 REMARK 3 L13: -0.9971 L23: 2.5481 REMARK 3 S TENSOR REMARK 3 S11: -0.0421 S12: -0.4348 S13: -0.3151 REMARK 3 S21: 0.7474 S22: -0.0225 S23: 0.5932 REMARK 3 S31: -0.1989 S32: -2.2748 S33: 0.1184 REMARK 3 TLS GROUP : 59 REMARK 3 SELECTION: CHAIN 'I' AND (RESID 176 THROUGH 215 ) REMARK 3 ORIGIN FOR THE GROUP (A): -93.4230 -38.4098 53.3825 REMARK 3 T TENSOR REMARK 3 T11: 1.0143 T22: 2.0476 REMARK 3 T33: 1.8099 T12: 0.0104 REMARK 3 T13: 0.6072 T23: 0.3053 REMARK 3 L TENSOR REMARK 3 L11: 3.0815 L22: 1.2591 REMARK 3 L33: 5.5102 L12: -0.3968 REMARK 3 L13: 0.1911 L23: 2.2238 REMARK 3 S TENSOR REMARK 3 S11: 0.4807 S12: -1.2973 S13: 0.1677 REMARK 3 S21: 1.3771 S22: -0.4766 S23: 2.3495 REMARK 3 S31: 0.3348 S32: -2.6874 S33: 0.3914 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" and (resid 3 through 89 or REMARK 3 resid 91 through 139 or resid 141 through REMARK 3 228)) 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" and (resid 3 through 89 or REMARK 3 resid 91 through 139 or resid 141 through REMARK 3 228)) 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 3 through 89 or REMARK 3 resid 91 through 139 or resid 141 through REMARK 3 228)) 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 3 through 24 or REMARK 3 resid 26 through 100 or resid 102 through REMARK 3 107 or resid 109 through 122 or resid 124 REMARK 3 through 214)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "E" and (resid 3 through 24 or REMARK 3 resid 26 through 100 or resid 102 through REMARK 3 107 or resid 109 through 122 or resid 124 REMARK 3 through 214)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "I" and (resid 3 through 24 or REMARK 3 resid 26 through 100 or resid 102 through REMARK 3 107 or resid 109 through 122 or resid 124 REMARK 3 through 214)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "L" and (resid 3 through 24 or REMARK 3 resid 26 through 100 or resid 102 through REMARK 3 107 or resid 109 through 122 or resid 124 REMARK 3 through 214)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 9E7E COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-NOV-24. REMARK 100 THE DEPOSITION ID IS D_1000289687. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 05-OCT-24 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 5.0-6.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : NSLS-II REMARK 200 BEAMLINE : 17-ID-2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.97934 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : PIXEL REMARK 200 DETECTOR MANUFACTURER : DECTRIS EIGER X 16M REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : AIMLESS REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 160531 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.750 REMARK 200 RESOLUTION RANGE LOW (A) : 106.640 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.0 REMARK 200 DATA REDUNDANCY : 3.600 REMARK 200 R MERGE (I) : 0.10500 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 15.8000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.75 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.80 REMARK 200 COMPLETENESS FOR SHELL (%) : 97.6 REMARK 200 DATA REDUNDANCY IN SHELL : 3.80 REMARK 200 R MERGE FOR SHELL (I) : 1.63400 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 0.900 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHENIX REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 57.61 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.90 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M AMMONIUM CITRATE DIBASIC, 20% REMARK 280 PEG 3,350, PH 5.1, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE REMARK 280 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2, 3, 4 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: H, L, R 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, C REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 3 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: F, D, 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: 4 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: O, G, I 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 H 1 REMARK 465 ILE H 2 REMARK 465 ASP H 229 REMARK 465 LYS H 230 REMARK 465 THR H 231 REMARK 465 HIS H 232 REMARK 465 THR H 233 REMARK 465 GLU A 1 REMARK 465 ILE A 2 REMARK 465 ASP A 229 REMARK 465 LYS A 230 REMARK 465 THR A 231 REMARK 465 HIS A 232 REMARK 465 THR A 233 REMARK 465 GLU D 1 REMARK 465 ILE D 2 REMARK 465 ASP D 229 REMARK 465 LYS D 230 REMARK 465 THR D 231 REMARK 465 HIS D 232 REMARK 465 THR D 233 REMARK 465 GLU G 1 REMARK 465 ILE G 2 REMARK 465 ASP G 229 REMARK 465 LYS G 230 REMARK 465 THR G 231 REMARK 465 HIS G 232 REMARK 465 THR G 233 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 O ASP I 83 OH TYR I 87 2.02 REMARK 500 O PRO G 197 OG SER G 200 2.13 REMARK 500 NE ARG B 62 OD2 ASP B 83 2.14 REMARK 500 N6 A F 48 O4 U F 56 2.16 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 G R 34 C5 - C6 - N1 ANGL. DEV. = 3.4 DEGREES REMARK 500 G R 34 C8 - N9 - C4 ANGL. DEV. = 3.4 DEGREES REMARK 500 G R 34 N9 - C4 - C5 ANGL. DEV. = -2.5 DEGREES REMARK 500 G R 34 C5 - C6 - O6 ANGL. DEV. = -4.0 DEGREES REMARK 500 A R 50 O5' - P - OP1 ANGL. DEV. = -5.6 DEGREES REMARK 500 LEU A 14 CA - CB - CG ANGL. DEV. = 15.3 DEGREES REMARK 500 C C 3 C6 - N1 - C2 ANGL. DEV. = 2.9 DEGREES REMARK 500 G C 34 N3 - C4 - N9 ANGL. DEV. = -3.6 DEGREES REMARK 500 C C 37 C6 - N1 - C2 ANGL. DEV. = -2.7 DEGREES REMARK 500 C C 37 C5 - C6 - N1 ANGL. DEV. = 4.0 DEGREES REMARK 500 C C 37 N1 - C2 - O2 ANGL. DEV. = 4.0 DEGREES REMARK 500 G C 49 O3' - P - OP2 ANGL. DEV. = 9.0 DEGREES REMARK 500 G C 49 O5' - P - OP2 ANGL. DEV. = -5.8 DEGREES REMARK 500 A C 54 N1 - C6 - N6 ANGL. DEV. = -3.9 DEGREES REMARK 500 G F 2 N1 - C6 - O6 ANGL. DEV. = 3.8 DEGREES REMARK 500 U F 6 N3 - C2 - O2 ANGL. DEV. = -4.3 DEGREES REMARK 500 U F 8 C6 - N1 - C2 ANGL. DEV. = -3.6 DEGREES REMARK 500 A F 48 O5' - P - OP1 ANGL. DEV. = -7.0 DEGREES REMARK 500 A F 51 O5' - P - OP1 ANGL. DEV. = 8.8 DEGREES REMARK 500 A F 51 O4' - C1' - N9 ANGL. DEV. = -6.4 DEGREES REMARK 500 A F 51 N7 - C8 - N9 ANGL. DEV. = -3.3 DEGREES REMARK 500 A F 51 C8 - N9 - C4 ANGL. DEV. = 3.6 DEGREES REMARK 500 A F 67 N1 - C6 - N6 ANGL. DEV. = 3.8 DEGREES REMARK 500 G F 68 N9 - C4 - C5 ANGL. DEV. = 2.5 DEGREES REMARK 500 G F 68 C5 - C6 - O6 ANGL. DEV. = 3.6 DEGREES REMARK 500 CYS D 99 CA - CB - SG ANGL. DEV. = 8.5 DEGREES REMARK 500 LEU E 48 CB - CG - CD2 ANGL. DEV. = -10.6 DEGREES REMARK 500 G O 1 N3 - C4 - C5 ANGL. DEV. = -3.9 DEGREES REMARK 500 G O 1 N7 - C8 - N9 ANGL. DEV. = 3.1 DEGREES REMARK 500 G O 1 C8 - N9 - C4 ANGL. DEV. = -3.1 DEGREES REMARK 500 G O 1 N3 - C4 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 G O 1 C4 - N9 - C1' ANGL. DEV. = 9.1 DEGREES REMARK 500 C O 5 O3' - P - OP2 ANGL. DEV. = 8.5 DEGREES REMARK 500 C O 5 N3 - C2 - O2 ANGL. DEV. = -4.5 DEGREES REMARK 500 C O 46 C6 - N1 - C2 ANGL. DEV. = -3.3 DEGREES REMARK 500 G O 49 C4 - C5 - N7 ANGL. DEV. = 3.5 DEGREES REMARK 500 G O 49 C6 - C5 - N7 ANGL. DEV. = -3.8 DEGREES REMARK 500 G O 49 N1 - C6 - O6 ANGL. DEV. = 5.7 DEGREES REMARK 500 G O 49 C5 - C6 - O6 ANGL. DEV. = -4.9 DEGREES REMARK 500 A O 51 C8 - N9 - C4 ANGL. DEV. = -3.3 DEGREES REMARK 500 A O 51 N9 - C4 - C5 ANGL. DEV. = 2.7 DEGREES REMARK 500 C O 60 C6 - N1 - C2 ANGL. DEV. = -2.5 DEGREES REMARK 500 A O 63 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES REMARK 500 U O 64 O3' - P - OP1 ANGL. DEV. = 7.0 DEGREES REMARK 500 G O 68 C6 - C5 - N7 ANGL. DEV. = -3.6 DEGREES REMARK 500 U O 69 N1 - C2 - O2 ANGL. DEV. = 5.4 DEGREES REMARK 500 G O 70 C4 - C5 - N7 ANGL. DEV. = 2.6 DEGREES REMARK 500 C O 72 C6 - N1 - C2 ANGL. DEV. = -3.6 DEGREES REMARK 500 C O 72 N3 - C2 - O2 ANGL. DEV. = -5.7 DEGREES REMARK 500 CYS G 25 CA - CB - SG ANGL. DEV. = 9.6 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 53 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 VAL H 51 -52.18 -130.70 REMARK 500 TYR H 57 -15.16 74.14 REMARK 500 SER H 88 63.86 39.10 REMARK 500 SER H 108 31.31 -142.35 REMARK 500 LYS H 141 171.21 -59.79 REMARK 500 SER H 142 -106.60 44.89 REMARK 500 SER L 31 -126.57 55.48 REMARK 500 ALA L 52 -24.74 70.43 REMARK 500 SER L 53 -2.53 -143.94 REMARK 500 VAL A 51 -55.65 -128.96 REMARK 500 TYR A 57 -18.17 69.45 REMARK 500 LYS A 141 3.39 82.73 REMARK 500 ASP B 2 130.00 -33.97 REMARK 500 SER B 31 -132.37 57.86 REMARK 500 ALA B 52 -23.00 69.00 REMARK 500 SER B 53 -10.07 -140.89 REMARK 500 GLN B 101 2.61 -69.72 REMARK 500 VAL D 51 -57.47 -127.95 REMARK 500 TYR D 57 -18.72 71.34 REMARK 500 SER D 88 65.57 39.47 REMARK 500 LYS D 141 -2.29 71.03 REMARK 500 SER D 144 56.70 -100.19 REMARK 500 THR D 172 -31.45 -132.09 REMARK 500 SER E 31 -132.16 56.75 REMARK 500 ALA E 52 -27.22 71.10 REMARK 500 SER G 10 159.41 176.43 REMARK 500 VAL G 15 -166.83 -129.10 REMARK 500 SER G 33 1.39 -63.09 REMARK 500 VAL G 51 -47.27 -130.23 REMARK 500 TYR G 57 -9.95 68.12 REMARK 500 SER G 66 6.16 -65.99 REMARK 500 VAL G 67 3.05 -61.69 REMARK 500 ARG G 70 70.05 61.60 REMARK 500 SER G 88 41.98 35.35 REMARK 500 LEU G 89 157.32 -48.31 REMARK 500 SER G 108 32.45 -145.36 REMARK 500 SER G 124 158.96 179.99 REMARK 500 SER G 139 149.27 71.95 REMARK 500 SER G 140 2.71 59.82 REMARK 500 ASP G 156 64.75 61.45 REMARK 500 SER I 31 -130.15 56.73 REMARK 500 ALA I 52 -23.63 70.98 REMARK 500 SER I 53 -4.44 -143.24 REMARK 500 GLN I 101 7.12 -69.77 REMARK 500 REMARK 500 REMARK: NULL DBREF 9E7E H 1 233 PDB 9E7E 9E7E 1 233 DBREF 9E7E L 1 215 PDB 9E7E 9E7E 1 215 DBREF 9E7E R 1 72 GB 902798 U26942.1 7174 7241 DBREF 9E7E A 1 233 PDB 9E7E 9E7E 1 233 DBREF 9E7E B 1 215 PDB 9E7E 9E7E 1 215 DBREF 9E7E C 1 72 GB 902798 U26942.1 7174 7241 DBREF 9E7E F 1 72 GB 902798 U26942.1 7174 7241 DBREF 9E7E D 1 233 PDB 9E7E 9E7E 1 233 DBREF 9E7E E 1 215 PDB 9E7E 9E7E 1 215 DBREF 9E7E O 1 72 GB 902798 U26942.1 7174 7241 DBREF 9E7E G 1 233 PDB 9E7E 9E7E 1 233 DBREF 9E7E I 1 215 PDB 9E7E 9E7E 1 215 SEQADV 9E7E G R 1 GB 902798 A 7174 CONFLICT SEQADV 9E7E C R 31 GB 902798 A 7204 ENGINEERED MUTATION SEQADV 9E7E C R 39 GB 902798 G 7212 ENGINEERED MUTATION SEQADV 9E7E G R 49 GB 902798 U 7222 CONFLICT SEQADV 9E7E A R 50 GB 902798 U 7223 CONFLICT SEQADV 9E7E A R 52 GB 902798 INSERTION SEQADV 9E7E C R 53 GB 902798 INSERTION SEQADV 9E7E A R 54 GB 902798 INSERTION SEQADV 9E7E C R 55 GB 902798 INSERTION SEQADV 9E7E C R 72 GB 902798 A 7241 CONFLICT SEQADV 9E7E G C 1 GB 902798 A 7174 CONFLICT SEQADV 9E7E C C 31 GB 902798 A 7204 ENGINEERED MUTATION SEQADV 9E7E C C 39 GB 902798 G 7212 ENGINEERED MUTATION SEQADV 9E7E G C 49 GB 902798 U 7222 CONFLICT SEQADV 9E7E A C 50 GB 902798 U 7223 CONFLICT SEQADV 9E7E A C 52 GB 902798 INSERTION SEQADV 9E7E C C 53 GB 902798 INSERTION SEQADV 9E7E A C 54 GB 902798 INSERTION SEQADV 9E7E C C 55 GB 902798 INSERTION SEQADV 9E7E C C 72 GB 902798 A 7241 CONFLICT SEQADV 9E7E G F 1 GB 902798 A 7174 CONFLICT SEQADV 9E7E C F 31 GB 902798 A 7204 ENGINEERED MUTATION SEQADV 9E7E C F 39 GB 902798 G 7212 ENGINEERED MUTATION SEQADV 9E7E G F 49 GB 902798 U 7222 CONFLICT SEQADV 9E7E A F 50 GB 902798 U 7223 CONFLICT SEQADV 9E7E A F 52 GB 902798 INSERTION SEQADV 9E7E C F 53 GB 902798 INSERTION SEQADV 9E7E A F 54 GB 902798 INSERTION SEQADV 9E7E C F 55 GB 902798 INSERTION SEQADV 9E7E C F 72 GB 902798 A 7241 CONFLICT SEQADV 9E7E G O 1 GB 902798 A 7174 CONFLICT SEQADV 9E7E C O 31 GB 902798 A 7204 ENGINEERED MUTATION SEQADV 9E7E C O 39 GB 902798 G 7212 ENGINEERED MUTATION SEQADV 9E7E G O 49 GB 902798 U 7222 CONFLICT SEQADV 9E7E A O 50 GB 902798 U 7223 CONFLICT SEQADV 9E7E A O 52 GB 902798 INSERTION SEQADV 9E7E C O 53 GB 902798 INSERTION SEQADV 9E7E A O 54 GB 902798 INSERTION SEQADV 9E7E C O 55 GB 902798 INSERTION SEQADV 9E7E C O 72 GB 902798 A 7241 CONFLICT SEQRES 1 H 233 GLU ILE SER GLU VAL GLN LEU VAL GLU SER GLY GLY GLY SEQRES 2 H 233 LEU VAL GLN PRO GLY GLY SER LEU ARG LEU SER CYS ALA SEQRES 3 H 233 ALA SER GLY PHE TYR ILE SER TYR SER SER ILE HIS TRP SEQRES 4 H 233 VAL ARG GLN ALA PRO GLY LYS GLY LEU GLU TRP VAL ALA SEQRES 5 H 233 SER ILE SER PRO TYR SER GLY SER THR TYR TYR ALA ASP SEQRES 6 H 233 SER VAL LYS GLY ARG PHE THR ILE SER ALA ASP THR SER SEQRES 7 H 233 LYS ASN THR ALA TYR LEU GLN MET ASN SER LEU ARG ALA SEQRES 8 H 233 GLU ASP THR ALA VAL TYR TYR CYS ALA ARG GLN GLY TYR SEQRES 9 H 233 ARG ARG ARG SER GLY ARG GLY PHE ASP TYR TRP GLY GLN SEQRES 10 H 233 GLY THR LEU VAL THR VAL SER SER ALA SER THR LYS GLY SEQRES 11 H 233 PRO SER VAL PHE PRO LEU ALA PRO SER SER LYS SER THR SEQRES 12 H 233 SER GLY GLY THR ALA ALA LEU GLY CYS LEU VAL LYS ASP SEQRES 13 H 233 TYR PHE PRO GLU PRO VAL THR VAL SER TRP ASN SER GLY SEQRES 14 H 233 ALA LEU THR SER GLY VAL HIS THR PHE PRO ALA VAL LEU SEQRES 15 H 233 GLN SER SER GLY LEU TYR SER LEU SER SER VAL VAL THR SEQRES 16 H 233 VAL PRO SER SER SER LEU GLY THR GLN THR TYR ILE CYS SEQRES 17 H 233 ASN VAL ASN HIS LYS PRO SER ASN THR LYS VAL ASP LYS SEQRES 18 H 233 LYS VAL GLU PRO LYS SER CYS ASP LYS THR HIS THR SEQRES 1 L 215 SER ASP ILE GLN MET THR GLN SER PRO SER SER LEU SER SEQRES 2 L 215 ALA SER VAL GLY ASP ARG VAL THR ILE THR CYS ARG ALA SEQRES 3 L 215 SER GLN SER VAL SER SER ALA VAL ALA TRP TYR GLN GLN SEQRES 4 L 215 LYS PRO GLY LYS ALA PRO LYS LEU LEU ILE TYR SER ALA SEQRES 5 L 215 SER SER LEU TYR SER GLY VAL PRO SER ARG PHE SER GLY SEQRES 6 L 215 SER ARG SER GLY THR ASP PHE THR LEU THR ILE SER SER SEQRES 7 L 215 LEU GLN PRO GLU ASP PHE ALA THR TYR TYR CYS GLN GLN SEQRES 8 L 215 SER TYR SER PHE PRO SER THR PHE GLY GLN GLY THR LYS SEQRES 9 L 215 VAL GLU ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE SEQRES 10 L 215 ILE PHE PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR SEQRES 11 L 215 ALA SER VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG SEQRES 12 L 215 GLU ALA LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SEQRES 13 L 215 SER GLY ASN SER GLN GLU SER VAL THR GLU GLN ASP SER SEQRES 14 L 215 LYS ASP SER THR TYR SER LEU SER SER THR LEU THR LEU SEQRES 15 L 215 SER LYS ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS SEQRES 16 L 215 GLU VAL THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SEQRES 17 L 215 SER PHE ASN ARG GLY GLU CYS SEQRES 1 R 72 G G C A C U A U G G G C G SEQRES 2 R 72 C A G C G U C A A U G A C SEQRES 3 R 72 G C U G C C G G U A C A C SEQRES 4 R 72 G C C A G A C A A G A A A SEQRES 5 R 72 C A C U U G U C U G A U A SEQRES 6 R 72 U A G U G C C SEQRES 1 A 233 GLU ILE SER GLU VAL GLN LEU VAL GLU SER GLY GLY GLY SEQRES 2 A 233 LEU VAL GLN PRO GLY GLY SER LEU ARG LEU SER CYS ALA SEQRES 3 A 233 ALA SER GLY PHE TYR ILE SER TYR SER SER ILE HIS TRP SEQRES 4 A 233 VAL ARG GLN ALA PRO GLY LYS GLY LEU GLU TRP VAL ALA SEQRES 5 A 233 SER ILE SER PRO TYR SER GLY SER THR TYR TYR ALA ASP SEQRES 6 A 233 SER VAL LYS GLY ARG PHE THR ILE SER ALA ASP THR SER SEQRES 7 A 233 LYS ASN THR ALA TYR LEU GLN MET ASN SER LEU ARG ALA SEQRES 8 A 233 GLU ASP THR ALA VAL TYR TYR CYS ALA ARG GLN GLY TYR SEQRES 9 A 233 ARG ARG ARG SER GLY ARG GLY PHE ASP TYR TRP GLY GLN SEQRES 10 A 233 GLY THR LEU VAL THR VAL SER SER ALA SER THR LYS GLY SEQRES 11 A 233 PRO SER VAL PHE PRO LEU ALA PRO SER SER LYS SER THR SEQRES 12 A 233 SER GLY GLY THR ALA ALA LEU GLY CYS LEU VAL LYS ASP SEQRES 13 A 233 TYR PHE PRO GLU PRO VAL THR VAL SER TRP ASN SER GLY SEQRES 14 A 233 ALA LEU THR SER GLY VAL HIS THR PHE PRO ALA VAL LEU SEQRES 15 A 233 GLN SER SER GLY LEU TYR SER LEU SER SER VAL VAL THR SEQRES 16 A 233 VAL PRO SER SER SER LEU GLY THR GLN THR TYR ILE CYS SEQRES 17 A 233 ASN VAL ASN HIS LYS PRO SER ASN THR LYS VAL ASP LYS SEQRES 18 A 233 LYS VAL GLU PRO LYS SER CYS ASP LYS THR HIS THR SEQRES 1 B 215 SER ASP ILE GLN MET THR GLN SER PRO SER SER LEU SER SEQRES 2 B 215 ALA SER VAL GLY ASP ARG VAL THR ILE THR CYS ARG ALA SEQRES 3 B 215 SER GLN SER VAL SER SER ALA VAL ALA TRP TYR GLN GLN SEQRES 4 B 215 LYS PRO GLY LYS ALA PRO LYS LEU LEU ILE TYR SER ALA SEQRES 5 B 215 SER SER LEU TYR SER GLY VAL PRO SER ARG PHE SER GLY SEQRES 6 B 215 SER ARG SER GLY THR ASP PHE THR LEU THR ILE SER SER SEQRES 7 B 215 LEU GLN PRO GLU ASP PHE ALA THR TYR TYR CYS GLN GLN SEQRES 8 B 215 SER TYR SER PHE PRO SER THR PHE GLY GLN GLY THR LYS SEQRES 9 B 215 VAL GLU ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE SEQRES 10 B 215 ILE PHE PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR SEQRES 11 B 215 ALA SER VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG SEQRES 12 B 215 GLU ALA LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SEQRES 13 B 215 SER GLY ASN SER GLN GLU SER VAL THR GLU GLN ASP SER SEQRES 14 B 215 LYS ASP SER THR TYR SER LEU SER SER THR LEU THR LEU SEQRES 15 B 215 SER LYS ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS SEQRES 16 B 215 GLU VAL THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SEQRES 17 B 215 SER PHE ASN ARG GLY GLU CYS SEQRES 1 C 72 G G C A C U A U G G G C G SEQRES 2 C 72 C A G C G U C A A U G A C SEQRES 3 C 72 G C U G C C G G U A C A C SEQRES 4 C 72 G C C A G A C A A G A A A SEQRES 5 C 72 C A C U U G U C U G A U A SEQRES 6 C 72 U A G U G C C SEQRES 1 F 72 G G C A C U A U G G G C G SEQRES 2 F 72 C A G C G U C A A U G A C SEQRES 3 F 72 G C U G C C G G U A C A C SEQRES 4 F 72 G C C A G A C A A G A A A SEQRES 5 F 72 C A C U U G U C U G A U A SEQRES 6 F 72 U A G U G C C SEQRES 1 D 233 GLU ILE SER GLU VAL GLN LEU VAL GLU SER GLY GLY GLY SEQRES 2 D 233 LEU VAL GLN PRO GLY GLY SER LEU ARG LEU SER CYS ALA SEQRES 3 D 233 ALA SER GLY PHE TYR ILE SER TYR SER SER ILE HIS TRP SEQRES 4 D 233 VAL ARG GLN ALA PRO GLY LYS GLY LEU GLU TRP VAL ALA SEQRES 5 D 233 SER ILE SER PRO TYR SER GLY SER THR TYR TYR ALA ASP SEQRES 6 D 233 SER VAL LYS GLY ARG PHE THR ILE SER ALA ASP THR SER SEQRES 7 D 233 LYS ASN THR ALA TYR LEU GLN MET ASN SER LEU ARG ALA SEQRES 8 D 233 GLU ASP THR ALA VAL TYR TYR CYS ALA ARG GLN GLY TYR SEQRES 9 D 233 ARG ARG ARG SER GLY ARG GLY PHE ASP TYR TRP GLY GLN SEQRES 10 D 233 GLY THR LEU VAL THR VAL SER SER ALA SER THR LYS GLY SEQRES 11 D 233 PRO SER VAL PHE PRO LEU ALA PRO SER SER LYS SER THR SEQRES 12 D 233 SER GLY GLY THR ALA ALA LEU GLY CYS LEU VAL LYS ASP SEQRES 13 D 233 TYR PHE PRO GLU PRO VAL THR VAL SER TRP ASN SER GLY SEQRES 14 D 233 ALA LEU THR SER GLY VAL HIS THR PHE PRO ALA VAL LEU SEQRES 15 D 233 GLN SER SER GLY LEU TYR SER LEU SER SER VAL VAL THR SEQRES 16 D 233 VAL PRO SER SER SER LEU GLY THR GLN THR TYR ILE CYS SEQRES 17 D 233 ASN VAL ASN HIS LYS PRO SER ASN THR LYS VAL ASP LYS SEQRES 18 D 233 LYS VAL GLU PRO LYS SER CYS ASP LYS THR HIS THR SEQRES 1 E 215 SER ASP ILE GLN MET THR GLN SER PRO SER SER LEU SER SEQRES 2 E 215 ALA SER VAL GLY ASP ARG VAL THR ILE THR CYS ARG ALA SEQRES 3 E 215 SER GLN SER VAL SER SER ALA VAL ALA TRP TYR GLN GLN SEQRES 4 E 215 LYS PRO GLY LYS ALA PRO LYS LEU LEU ILE TYR SER ALA SEQRES 5 E 215 SER SER LEU TYR SER GLY VAL PRO SER ARG PHE SER GLY SEQRES 6 E 215 SER ARG SER GLY THR ASP PHE THR LEU THR ILE SER SER SEQRES 7 E 215 LEU GLN PRO GLU ASP PHE ALA THR TYR TYR CYS GLN GLN SEQRES 8 E 215 SER TYR SER PHE PRO SER THR PHE GLY GLN GLY THR LYS SEQRES 9 E 215 VAL GLU ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE SEQRES 10 E 215 ILE PHE PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR SEQRES 11 E 215 ALA SER VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG SEQRES 12 E 215 GLU ALA LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SEQRES 13 E 215 SER GLY ASN SER GLN GLU SER VAL THR GLU GLN ASP SER SEQRES 14 E 215 LYS ASP SER THR TYR SER LEU SER SER THR LEU THR LEU SEQRES 15 E 215 SER LYS ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS SEQRES 16 E 215 GLU VAL THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SEQRES 17 E 215 SER PHE ASN ARG GLY GLU CYS SEQRES 1 O 72 G G C A C U A U G G G C G SEQRES 2 O 72 C A G C G U C A A U G A C SEQRES 3 O 72 G C U G C C G G U A C A C SEQRES 4 O 72 G C C A G A C A A G A A A SEQRES 5 O 72 C A C U U G U C U G A U A SEQRES 6 O 72 U A G U G C C SEQRES 1 G 233 GLU ILE SER GLU VAL GLN LEU VAL GLU SER GLY GLY GLY SEQRES 2 G 233 LEU VAL GLN PRO GLY GLY SER LEU ARG LEU SER CYS ALA SEQRES 3 G 233 ALA SER GLY PHE TYR ILE SER TYR SER SER ILE HIS TRP SEQRES 4 G 233 VAL ARG GLN ALA PRO GLY LYS GLY LEU GLU TRP VAL ALA SEQRES 5 G 233 SER ILE SER PRO TYR SER GLY SER THR TYR TYR ALA ASP SEQRES 6 G 233 SER VAL LYS GLY ARG PHE THR ILE SER ALA ASP THR SER SEQRES 7 G 233 LYS ASN THR ALA TYR LEU GLN MET ASN SER LEU ARG ALA SEQRES 8 G 233 GLU ASP THR ALA VAL TYR TYR CYS ALA ARG GLN GLY TYR SEQRES 9 G 233 ARG ARG ARG SER GLY ARG GLY PHE ASP TYR TRP GLY GLN SEQRES 10 G 233 GLY THR LEU VAL THR VAL SER SER ALA SER THR LYS GLY SEQRES 11 G 233 PRO SER VAL PHE PRO LEU ALA PRO SER SER LYS SER THR SEQRES 12 G 233 SER GLY GLY THR ALA ALA LEU GLY CYS LEU VAL LYS ASP SEQRES 13 G 233 TYR PHE PRO GLU PRO VAL THR VAL SER TRP ASN SER GLY SEQRES 14 G 233 ALA LEU THR SER GLY VAL HIS THR PHE PRO ALA VAL LEU SEQRES 15 G 233 GLN SER SER GLY LEU TYR SER LEU SER SER VAL VAL THR SEQRES 16 G 233 VAL PRO SER SER SER LEU GLY THR GLN THR TYR ILE CYS SEQRES 17 G 233 ASN VAL ASN HIS LYS PRO SER ASN THR LYS VAL ASP LYS SEQRES 18 G 233 LYS VAL GLU PRO LYS SER CYS ASP LYS THR HIS THR SEQRES 1 I 215 SER ASP ILE GLN MET THR GLN SER PRO SER SER LEU SER SEQRES 2 I 215 ALA SER VAL GLY ASP ARG VAL THR ILE THR CYS ARG ALA SEQRES 3 I 215 SER GLN SER VAL SER SER ALA VAL ALA TRP TYR GLN GLN SEQRES 4 I 215 LYS PRO GLY LYS ALA PRO LYS LEU LEU ILE TYR SER ALA SEQRES 5 I 215 SER SER LEU TYR SER GLY VAL PRO SER ARG PHE SER GLY SEQRES 6 I 215 SER ARG SER GLY THR ASP PHE THR LEU THR ILE SER SER SEQRES 7 I 215 LEU GLN PRO GLU ASP PHE ALA THR TYR TYR CYS GLN GLN SEQRES 8 I 215 SER TYR SER PHE PRO SER THR PHE GLY GLN GLY THR LYS SEQRES 9 I 215 VAL GLU ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE SEQRES 10 I 215 ILE PHE PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR SEQRES 11 I 215 ALA SER VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG SEQRES 12 I 215 GLU ALA LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SEQRES 13 I 215 SER GLY ASN SER GLN GLU SER VAL THR GLU GLN ASP SER SEQRES 14 I 215 LYS ASP SER THR TYR SER LEU SER SER THR LEU THR LEU SEQRES 15 I 215 SER LYS ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS SEQRES 16 I 215 GLU VAL THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SEQRES 17 I 215 SER PHE ASN ARG GLY GLU CYS FORMUL 13 HOH *160(H2 O) HELIX 1 AA1 TYR H 31 SER H 35 5 5 HELIX 2 AA2 ASP H 65 LYS H 68 5 4 HELIX 3 AA3 ARG H 90 THR H 94 5 5 HELIX 4 AA4 TYR H 104 GLY H 109 1 6 HELIX 5 AA5 SER H 168 ALA H 170 5 3 HELIX 6 AA6 SER H 199 LEU H 201 5 3 HELIX 7 AA7 LYS H 213 ASN H 216 5 4 HELIX 8 AA8 GLN L 80 PHE L 84 5 5 HELIX 9 AA9 SER L 122 LYS L 127 1 6 HELIX 10 AB1 LYS L 184 LYS L 189 1 6 HELIX 11 AB2 TYR A 31 SER A 35 5 5 HELIX 12 AB3 ARG A 90 THR A 94 5 5 HELIX 13 AB4 TYR A 104 GLY A 109 1 6 HELIX 14 AB5 SER A 168 ALA A 170 5 3 HELIX 15 AB6 LYS A 213 ASN A 216 5 4 HELIX 16 AB7 GLN B 80 PHE B 84 5 5 HELIX 17 AB8 SER B 122 LYS B 127 1 6 HELIX 18 AB9 LYS B 184 LYS B 189 1 6 HELIX 19 AC1 TYR D 31 SER D 35 5 5 HELIX 20 AC2 ARG D 90 THR D 94 5 5 HELIX 21 AC3 TYR D 104 GLY D 109 1 6 HELIX 22 AC4 SER D 168 ALA D 170 5 3 HELIX 23 AC5 GLN E 80 PHE E 84 5 5 HELIX 24 AC6 SER E 122 SER E 128 1 7 HELIX 25 AC7 LYS E 184 LYS E 189 1 6 HELIX 26 AC8 TYR G 31 SER G 35 5 5 HELIX 27 AC9 ASP G 65 GLY G 69 5 5 HELIX 28 AD1 ARG G 90 THR G 94 5 5 HELIX 29 AD2 TYR G 104 GLY G 109 1 6 HELIX 30 AD3 SER G 168 ALA G 170 5 3 HELIX 31 AD4 GLN I 80 PHE I 84 5 5 HELIX 32 AD5 SER I 122 LYS I 127 1 6 HELIX 33 AD6 LYS I 184 GLU I 188 1 5 SHEET 1 AA1 4 GLN H 6 SER H 10 0 SHEET 2 AA1 4 LEU H 21 SER H 28 -1 O ALA H 26 N VAL H 8 SHEET 3 AA1 4 THR H 81 MET H 86 -1 O ALA H 82 N CYS H 25 SHEET 4 AA1 4 PHE H 71 ASP H 76 -1 N SER H 74 O TYR H 83 SHEET 1 AA2 6 GLY H 13 VAL H 15 0 SHEET 2 AA2 6 LEU H 120 VAL H 123 1 O THR H 122 N GLY H 13 SHEET 3 AA2 6 ALA H 95 GLN H 102 -1 N ALA H 95 O VAL H 121 SHEET 4 AA2 6 ILE H 37 GLN H 42 -1 N HIS H 38 O ALA H 100 SHEET 5 AA2 6 GLU H 49 ILE H 54 -1 O ALA H 52 N TRP H 39 SHEET 6 AA2 6 THR H 61 TYR H 63 -1 O TYR H 62 N SER H 53 SHEET 1 AA3 4 GLY H 13 VAL H 15 0 SHEET 2 AA3 4 LEU H 120 VAL H 123 1 O THR H 122 N GLY H 13 SHEET 3 AA3 4 ALA H 95 GLN H 102 -1 N ALA H 95 O VAL H 121 SHEET 4 AA3 4 PHE H 112 TRP H 115 -1 O TYR H 114 N ARG H 101 SHEET 1 AA4 4 SER H 132 LEU H 136 0 SHEET 2 AA4 4 THR H 147 TYR H 157 -1 O GLY H 151 N LEU H 136 SHEET 3 AA4 4 TYR H 188 PRO H 197 -1 O SER H 192 N CYS H 152 SHEET 4 AA4 4 VAL H 175 THR H 177 -1 N HIS H 176 O VAL H 193 SHEET 1 AA5 4 SER H 132 LEU H 136 0 SHEET 2 AA5 4 THR H 147 TYR H 157 -1 O GLY H 151 N LEU H 136 SHEET 3 AA5 4 TYR H 188 PRO H 197 -1 O SER H 192 N CYS H 152 SHEET 4 AA5 4 VAL H 181 LEU H 182 -1 N VAL H 181 O SER H 189 SHEET 1 AA6 3 THR H 163 TRP H 166 0 SHEET 2 AA6 3 ILE H 207 HIS H 212 -1 O ASN H 211 N THR H 163 SHEET 3 AA6 3 THR H 217 LYS H 222 -1 O VAL H 219 N VAL H 210 SHEET 1 AA7 4 MET L 5 SER L 8 0 SHEET 2 AA7 4 VAL L 20 ALA L 26 -1 O ARG L 25 N THR L 6 SHEET 3 AA7 4 ASP L 71 ILE L 76 -1 O LEU L 74 N ILE L 22 SHEET 4 AA7 4 PHE L 63 SER L 68 -1 N SER L 68 O ASP L 71 SHEET 1 AA8 6 SER L 11 ALA L 14 0 SHEET 2 AA8 6 THR L 103 ILE L 107 1 O LYS L 104 N LEU L 12 SHEET 3 AA8 6 THR L 86 GLN L 91 -1 N TYR L 87 O THR L 103 SHEET 4 AA8 6 VAL L 34 GLN L 39 -1 N GLN L 39 O THR L 86 SHEET 5 AA8 6 LYS L 46 TYR L 50 -1 O LYS L 46 N GLN L 38 SHEET 6 AA8 6 SER L 54 LEU L 55 -1 O SER L 54 N TYR L 50 SHEET 1 AA9 4 SER L 11 ALA L 14 0 SHEET 2 AA9 4 THR L 103 ILE L 107 1 O LYS L 104 N LEU L 12 SHEET 3 AA9 4 THR L 86 GLN L 91 -1 N TYR L 87 O THR L 103 SHEET 4 AA9 4 THR L 98 PHE L 99 -1 O THR L 98 N GLN L 91 SHEET 1 AB1 4 SER L 115 PHE L 119 0 SHEET 2 AB1 4 THR L 130 PHE L 140 -1 O VAL L 134 N PHE L 119 SHEET 3 AB1 4 TYR L 174 SER L 183 -1 O LEU L 180 N VAL L 133 SHEET 4 AB1 4 SER L 160 VAL L 164 -1 N GLN L 161 O THR L 179 SHEET 1 AB2 4 ALA L 154 LEU L 155 0 SHEET 2 AB2 4 ALA L 145 VAL L 151 -1 N VAL L 151 O ALA L 154 SHEET 3 AB2 4 VAL L 192 HIS L 199 -1 O THR L 198 N LYS L 146 SHEET 4 AB2 4 VAL L 206 ASN L 211 -1 O LYS L 208 N CYS L 195 SHEET 1 AB3 4 GLN A 6 SER A 10 0 SHEET 2 AB3 4 LEU A 21 SER A 28 -1 O SER A 24 N SER A 10 SHEET 3 AB3 4 THR A 81 MET A 86 -1 O MET A 86 N LEU A 21 SHEET 4 AB3 4 PHE A 71 ASP A 76 -1 N ASP A 76 O THR A 81 SHEET 1 AB4 6 GLY A 13 VAL A 15 0 SHEET 2 AB4 6 THR A 119 VAL A 123 1 O THR A 122 N VAL A 15 SHEET 3 AB4 6 ALA A 95 GLN A 102 -1 N ALA A 95 O VAL A 121 SHEET 4 AB4 6 ILE A 37 GLN A 42 -1 N VAL A 40 O TYR A 98 SHEET 5 AB4 6 LEU A 48 ILE A 54 -1 O ALA A 52 N TRP A 39 SHEET 6 AB4 6 THR A 61 TYR A 63 -1 O TYR A 62 N SER A 53 SHEET 1 AB5 4 GLY A 13 VAL A 15 0 SHEET 2 AB5 4 THR A 119 VAL A 123 1 O THR A 122 N VAL A 15 SHEET 3 AB5 4 ALA A 95 GLN A 102 -1 N ALA A 95 O VAL A 121 SHEET 4 AB5 4 PHE A 112 TRP A 115 -1 O TYR A 114 N ARG A 101 SHEET 1 AB6 4 SER A 132 LEU A 136 0 SHEET 2 AB6 4 THR A 147 TYR A 157 -1 O LEU A 153 N PHE A 134 SHEET 3 AB6 4 TYR A 188 PRO A 197 -1 O VAL A 194 N LEU A 150 SHEET 4 AB6 4 VAL A 175 THR A 177 -1 N HIS A 176 O VAL A 193 SHEET 1 AB7 4 THR A 143 SER A 144 0 SHEET 2 AB7 4 THR A 147 TYR A 157 -1 O THR A 147 N SER A 144 SHEET 3 AB7 4 TYR A 188 PRO A 197 -1 O VAL A 194 N LEU A 150 SHEET 4 AB7 4 VAL A 181 LEU A 182 -1 N VAL A 181 O SER A 189 SHEET 1 AB8 3 THR A 163 TRP A 166 0 SHEET 2 AB8 3 ILE A 207 HIS A 212 -1 O ASN A 209 N SER A 165 SHEET 3 AB8 3 THR A 217 LYS A 222 -1 O VAL A 219 N VAL A 210 SHEET 1 AB9 4 MET B 5 SER B 8 0 SHEET 2 AB9 4 VAL B 20 ALA B 26 -1 O THR B 23 N SER B 8 SHEET 3 AB9 4 ASP B 71 ILE B 76 -1 O LEU B 74 N ILE B 22 SHEET 4 AB9 4 PHE B 63 SER B 68 -1 N SER B 68 O ASP B 71 SHEET 1 AC1 6 SER B 11 ALA B 14 0 SHEET 2 AC1 6 THR B 103 ILE B 107 1 O GLU B 106 N ALA B 14 SHEET 3 AC1 6 THR B 86 GLN B 91 -1 N TYR B 87 O THR B 103 SHEET 4 AC1 6 VAL B 34 GLN B 39 -1 N GLN B 39 O THR B 86 SHEET 5 AC1 6 LYS B 46 TYR B 50 -1 O ILE B 49 N TRP B 36 SHEET 6 AC1 6 SER B 54 LEU B 55 -1 O SER B 54 N TYR B 50 SHEET 1 AC2 4 SER B 11 ALA B 14 0 SHEET 2 AC2 4 THR B 103 ILE B 107 1 O GLU B 106 N ALA B 14 SHEET 3 AC2 4 THR B 86 GLN B 91 -1 N TYR B 87 O THR B 103 SHEET 4 AC2 4 THR B 98 PHE B 99 -1 O THR B 98 N GLN B 91 SHEET 1 AC3 4 SER B 115 PHE B 119 0 SHEET 2 AC3 4 THR B 130 PHE B 140 -1 O VAL B 134 N PHE B 119 SHEET 3 AC3 4 TYR B 174 SER B 183 -1 O LEU B 180 N VAL B 133 SHEET 4 AC3 4 SER B 160 VAL B 164 -1 N GLN B 161 O THR B 179 SHEET 1 AC4 4 ALA B 154 LEU B 155 0 SHEET 2 AC4 4 LYS B 146 VAL B 151 -1 N VAL B 151 O ALA B 154 SHEET 3 AC4 4 VAL B 192 THR B 198 -1 O GLU B 196 N GLN B 148 SHEET 4 AC4 4 VAL B 206 ASN B 211 -1 O PHE B 210 N TYR B 193 SHEET 1 AC5 4 GLN D 6 SER D 10 0 SHEET 2 AC5 4 LEU D 21 SER D 28 -1 O SER D 24 N SER D 10 SHEET 3 AC5 4 THR D 81 MET D 86 -1 O MET D 86 N LEU D 21 SHEET 4 AC5 4 PHE D 71 ASP D 76 -1 N ASP D 76 O THR D 81 SHEET 1 AC6 6 GLY D 13 VAL D 15 0 SHEET 2 AC6 6 THR D 119 VAL D 123 1 O THR D 122 N VAL D 15 SHEET 3 AC6 6 ALA D 95 GLN D 102 -1 N ALA D 95 O VAL D 121 SHEET 4 AC6 6 ILE D 37 GLN D 42 -1 N HIS D 38 O ALA D 100 SHEET 5 AC6 6 GLU D 49 ILE D 54 -1 O GLU D 49 N ARG D 41 SHEET 6 AC6 6 THR D 61 TYR D 63 -1 O TYR D 62 N SER D 53 SHEET 1 AC7 4 GLY D 13 VAL D 15 0 SHEET 2 AC7 4 THR D 119 VAL D 123 1 O THR D 122 N VAL D 15 SHEET 3 AC7 4 ALA D 95 GLN D 102 -1 N ALA D 95 O VAL D 121 SHEET 4 AC7 4 PHE D 112 TRP D 115 -1 O TYR D 114 N ARG D 101 SHEET 1 AC8 4 SER D 132 LEU D 136 0 SHEET 2 AC8 4 THR D 147 TYR D 157 -1 O GLY D 151 N LEU D 136 SHEET 3 AC8 4 TYR D 188 PRO D 197 -1 O TYR D 188 N TYR D 157 SHEET 4 AC8 4 VAL D 175 THR D 177 -1 N HIS D 176 O VAL D 193 SHEET 1 AC9 4 SER D 132 LEU D 136 0 SHEET 2 AC9 4 THR D 147 TYR D 157 -1 O GLY D 151 N LEU D 136 SHEET 3 AC9 4 TYR D 188 PRO D 197 -1 O TYR D 188 N TYR D 157 SHEET 4 AC9 4 VAL D 181 LEU D 182 -1 N VAL D 181 O SER D 189 SHEET 1 AD1 3 THR D 163 TRP D 166 0 SHEET 2 AD1 3 TYR D 206 HIS D 212 -1 O ASN D 209 N SER D 165 SHEET 3 AD1 3 THR D 217 VAL D 223 -1 O VAL D 219 N VAL D 210 SHEET 1 AD2 4 MET E 5 SER E 8 0 SHEET 2 AD2 4 VAL E 20 ALA E 26 -1 O THR E 23 N SER E 8 SHEET 3 AD2 4 ASP E 71 ILE E 76 -1 O LEU E 74 N ILE E 22 SHEET 4 AD2 4 PHE E 63 SER E 68 -1 N SER E 64 O THR E 75 SHEET 1 AD3 6 SER E 11 ALA E 14 0 SHEET 2 AD3 6 THR E 103 ILE E 107 1 O LYS E 104 N LEU E 12 SHEET 3 AD3 6 THR E 86 GLN E 91 -1 N TYR E 87 O THR E 103 SHEET 4 AD3 6 VAL E 34 GLN E 39 -1 N GLN E 39 O THR E 86 SHEET 5 AD3 6 PRO E 45 TYR E 50 -1 O LEU E 48 N TRP E 36 SHEET 6 AD3 6 SER E 54 LEU E 55 -1 O SER E 54 N TYR E 50 SHEET 1 AD4 4 SER E 11 ALA E 14 0 SHEET 2 AD4 4 THR E 103 ILE E 107 1 O LYS E 104 N LEU E 12 SHEET 3 AD4 4 THR E 86 GLN E 91 -1 N TYR E 87 O THR E 103 SHEET 4 AD4 4 THR E 98 PHE E 99 -1 O THR E 98 N GLN E 91 SHEET 1 AD5 4 SER E 115 PHE E 119 0 SHEET 2 AD5 4 THR E 130 PHE E 140 -1 O LEU E 136 N PHE E 117 SHEET 3 AD5 4 TYR E 174 SER E 183 -1 O TYR E 174 N PHE E 140 SHEET 4 AD5 4 SER E 160 VAL E 164 -1 N GLN E 161 O THR E 179 SHEET 1 AD6 4 ALA E 154 LEU E 155 0 SHEET 2 AD6 4 LYS E 146 VAL E 151 -1 N VAL E 151 O ALA E 154 SHEET 3 AD6 4 VAL E 192 THR E 198 -1 O ALA E 194 N LYS E 150 SHEET 4 AD6 4 VAL E 206 ASN E 211 -1 O VAL E 206 N VAL E 197 SHEET 1 AD7 4 GLN G 6 SER G 10 0 SHEET 2 AD7 4 ARG G 22 SER G 28 -1 O ALA G 26 N VAL G 8 SHEET 3 AD7 4 LEU G 84 MET G 86 -1 O LEU G 84 N LEU G 23 SHEET 4 AD7 4 PHE G 71 ILE G 73 -1 N THR G 72 O GLN G 85 SHEET 1 AD8 6 LEU G 14 VAL G 15 0 SHEET 2 AD8 6 LEU G 120 VAL G 123 1 O THR G 122 N VAL G 15 SHEET 3 AD8 6 ALA G 95 GLN G 102 -1 N ALA G 95 O VAL G 121 SHEET 4 AD8 6 SER G 36 GLN G 42 -1 N VAL G 40 O TYR G 98 SHEET 5 AD8 6 ALA G 52 SER G 55 -1 O ILE G 54 N ILE G 37 SHEET 6 AD8 6 SER G 60 TYR G 63 -1 O TYR G 62 N SER G 53 SHEET 1 AD9 4 LEU G 48 GLU G 49 0 SHEET 2 AD9 4 SER G 36 GLN G 42 -1 N ARG G 41 O GLU G 49 SHEET 3 AD9 4 ALA G 95 GLN G 102 -1 O TYR G 98 N VAL G 40 SHEET 4 AD9 4 PHE G 112 TRP G 115 -1 O TYR G 114 N ARG G 101 SHEET 1 AE1 4 SER G 132 LEU G 136 0 SHEET 2 AE1 4 THR G 147 TYR G 157 -1 O LEU G 153 N PHE G 134 SHEET 3 AE1 4 TYR G 188 PRO G 197 -1 O VAL G 194 N LEU G 150 SHEET 4 AE1 4 HIS G 176 THR G 177 -1 N HIS G 176 O VAL G 193 SHEET 1 AE2 4 SER G 132 LEU G 136 0 SHEET 2 AE2 4 THR G 147 TYR G 157 -1 O LEU G 153 N PHE G 134 SHEET 3 AE2 4 TYR G 188 PRO G 197 -1 O VAL G 194 N LEU G 150 SHEET 4 AE2 4 VAL G 181 LEU G 182 -1 N VAL G 181 O SER G 189 SHEET 1 AE3 3 THR G 163 TRP G 166 0 SHEET 2 AE3 3 TYR G 206 HIS G 212 -1 O ASN G 209 N SER G 165 SHEET 3 AE3 3 THR G 217 VAL G 223 -1 O VAL G 219 N VAL G 210 SHEET 1 AE4 4 GLN I 7 SER I 8 0 SHEET 2 AE4 4 VAL I 20 ARG I 25 -1 O THR I 23 N SER I 8 SHEET 3 AE4 4 ASP I 71 ILE I 76 -1 O LEU I 74 N ILE I 22 SHEET 4 AE4 4 PHE I 63 SER I 68 -1 N SER I 64 O THR I 75 SHEET 1 AE5 6 SER I 11 ALA I 14 0 SHEET 2 AE5 6 THR I 103 ILE I 107 1 O GLU I 106 N LEU I 12 SHEET 3 AE5 6 THR I 86 GLN I 91 -1 N TYR I 87 O THR I 103 SHEET 4 AE5 6 VAL I 34 GLN I 39 -1 N GLN I 39 O THR I 86 SHEET 5 AE5 6 LYS I 46 TYR I 50 -1 O LYS I 46 N GLN I 38 SHEET 6 AE5 6 SER I 54 LEU I 55 -1 O SER I 54 N TYR I 50 SHEET 1 AE6 4 SER I 115 PHE I 119 0 SHEET 2 AE6 4 THR I 130 PHE I 140 -1 O VAL I 134 N PHE I 119 SHEET 3 AE6 4 TYR I 174 SER I 183 -1 O LEU I 176 N LEU I 137 SHEET 4 AE6 4 SER I 160 VAL I 164 -1 N SER I 163 O SER I 177 SHEET 1 AE7 4 ALA I 154 LEU I 155 0 SHEET 2 AE7 4 LYS I 146 VAL I 151 -1 N VAL I 151 O ALA I 154 SHEET 3 AE7 4 VAL I 192 THR I 198 -1 O GLU I 196 N GLN I 148 SHEET 4 AE7 4 VAL I 206 ASN I 211 -1 O PHE I 210 N TYR I 193 SSBOND 1 CYS H 25 CYS H 99 1555 1555 2.06 SSBOND 2 CYS H 152 CYS H 208 1555 1555 2.03 SSBOND 3 CYS L 24 CYS L 89 1555 1555 2.09 SSBOND 4 CYS L 135 CYS L 195 1555 1555 2.02 SSBOND 5 CYS A 25 CYS A 99 1555 1555 2.07 SSBOND 6 CYS A 152 CYS A 208 1555 1555 2.02 SSBOND 7 CYS B 24 CYS B 89 1555 1555 2.07 SSBOND 8 CYS B 135 CYS B 195 1555 1555 2.03 SSBOND 9 CYS D 25 CYS D 99 1555 1555 2.03 SSBOND 10 CYS D 152 CYS D 208 1555 1555 2.03 SSBOND 11 CYS E 24 CYS E 89 1555 1555 2.09 SSBOND 12 CYS E 135 CYS E 195 1555 1555 2.05 SSBOND 13 CYS G 25 CYS G 99 1555 1555 2.11 SSBOND 14 CYS G 152 CYS G 208 1555 1555 2.04 SSBOND 15 CYS I 24 CYS I 89 1555 1555 2.07 SSBOND 16 CYS I 135 CYS I 195 1555 1555 2.05 CISPEP 1 PHE H 158 PRO H 159 0 -2.82 CISPEP 2 GLU H 160 PRO H 161 0 -3.93 CISPEP 3 SER L 8 PRO L 9 0 -8.88 CISPEP 4 PHE L 95 PRO L 96 0 2.60 CISPEP 5 TYR L 141 PRO L 142 0 3.33 CISPEP 6 PHE A 158 PRO A 159 0 -5.17 CISPEP 7 GLU A 160 PRO A 161 0 -2.10 CISPEP 8 SER B 8 PRO B 9 0 -7.73 CISPEP 9 PHE B 95 PRO B 96 0 3.51 CISPEP 10 TYR B 141 PRO B 142 0 4.99 CISPEP 11 PHE D 158 PRO D 159 0 -4.73 CISPEP 12 GLU D 160 PRO D 161 0 -1.63 CISPEP 13 SER E 8 PRO E 9 0 -8.77 CISPEP 14 PHE E 95 PRO E 96 0 0.43 CISPEP 15 TYR E 141 PRO E 142 0 1.76 CISPEP 16 PHE G 158 PRO G 159 0 -12.79 CISPEP 17 GLU G 160 PRO G 161 0 -9.89 CISPEP 18 SER I 8 PRO I 9 0 -12.19 CISPEP 19 PHE I 95 PRO I 96 0 4.67 CISPEP 20 TYR I 141 PRO I 142 0 6.37 CRYST1 84.369 95.645 111.239 77.48 76.34 74.25 P 1 4 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.011853 -0.003343 -0.002367 0.00000 SCALE2 0.000000 0.010863 -0.001798 0.00000 SCALE3 0.000000 0.000000 0.009377 0.00000 MTRIX1 1 0.958060 -0.285979 -0.018366 -14.99591 1 MTRIX2 1 0.284998 0.957551 -0.043269 -20.96747 1 MTRIX3 1 0.029961 0.036220 0.998895 60.92572 1 MTRIX1 2 -0.999960 -0.008243 -0.003350 -80.13323 1 MTRIX2 2 -0.006419 0.929054 -0.369888 -9.03710 1 MTRIX3 2 0.006162 -0.369852 -0.929070 -46.29681 1 MTRIX1 3 0.963373 -0.267303 -0.021472 -15.19294 1 MTRIX2 3 0.266446 0.963177 -0.036004 -21.46937 1 MTRIX3 3 0.030305 0.028964 0.999121 61.10956 1 MTRIX1 4 -0.986125 -0.112394 0.122165 -91.97378 1 MTRIX2 4 -0.145300 0.940296 -0.307784 -48.71498 1 MTRIX3 4 -0.080278 -0.321264 -0.943581 8.95584 1 MTRIX1 5 -0.999685 -0.022204 -0.011699 -79.96350 1 MTRIX2 5 -0.016344 0.929725 -0.367891 -9.35882 1 MTRIX3 5 0.019046 -0.367584 -0.929795 -45.96752 1