HEADER CELL INVASION 16-OCT-23 8ULF TITLE CRYSTAL STRUCTURE OF PLASMODIUM VIVAX CELTOS IN COMPLEX WITH ANTIBODY TITLE 2 7G7 COMPND MOL_ID: 1; COMPND 2 MOLECULE: PV CELL-TRAVERSAL PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: 7G7 HEAVY CHAIN; COMPND 7 CHAIN: H, I, J, K; COMPND 8 ENGINEERED: YES; COMPND 9 MOL_ID: 3; COMPND 10 MOLECULE: 7G7 LIGHT CHAIN; COMPND 11 CHAIN: L, M, N, O; COMPND 12 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM VIVAX; SOURCE 3 ORGANISM_COMMON: MALARIA PARASITE P. VIVAX; SOURCE 4 ORGANISM_TAXID: 5855; SOURCE 5 GENE: PVCELTOS; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 MOL_ID: 2; SOURCE 9 ORGANISM_SCIENTIFIC: MUS MUSCULUS; SOURCE 10 ORGANISM_COMMON: MOUSE; SOURCE 11 ORGANISM_TAXID: 10090; SOURCE 12 EXPRESSION_SYSTEM: HOMO SAPIENS; SOURCE 13 EXPRESSION_SYSTEM_COMMON: HUMAN; SOURCE 14 EXPRESSION_SYSTEM_TAXID: 9606; SOURCE 15 MOL_ID: 3; SOURCE 16 ORGANISM_SCIENTIFIC: MUS MUSCULUS; SOURCE 17 ORGANISM_COMMON: MOUSE; SOURCE 18 ORGANISM_TAXID: 10090; SOURCE 19 EXPRESSION_SYSTEM: HOMO SAPIENS; SOURCE 20 EXPRESSION_SYSTEM_COMMON: HUMAN; SOURCE 21 EXPRESSION_SYSTEM_TAXID: 9606 KEYWDS CELL-TRAVERSAL PROTEIN, OOKINETES, SPOROZOITES, TRANSMISSION- KEYWDS 2 BLOCKING, MEMBRANE DISRUPTION, CELL INVASION EXPDTA X-RAY DIFFRACTION AUTHOR W.K.TANG,N.H.TOLIA REVDAT 1 11-SEP-24 8ULF 0 JRNL AUTH W.K.TANG,N.D.SALINAS,S.K.KOLLI,S.XU,D.V.URUSOVA,H.KUMAR, JRNL AUTH 2 J.R.JIMAH,P.A.SUBRAMANI,M.M.OGBONDAH,S.J.BARNES,J.H.ADAMS, JRNL AUTH 3 N.H.TOLIA JRNL TITL MULTISTAGE PROTECTIVE ANTI-CELTOS MONOCLONAL ANTIBODIES WITH JRNL TITL 2 CROSS-SPECIES STERILE PROTECTION AGAINST MALARIA. JRNL REF NAT COMMUN V. 15 7487 2024 JRNL REFN ESSN 2041-1723 JRNL PMID 39209843 JRNL DOI 10.1038/S41467-024-51701-2 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) : 48.00 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 3.990 REMARK 3 COMPLETENESS FOR RANGE (%) : 90.6 REMARK 3 NUMBER OF REFLECTIONS : 39227 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.278 REMARK 3 R VALUE (WORKING SET) : 0.275 REMARK 3 FREE R VALUE : 0.295 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.440 REMARK 3 FREE R VALUE TEST SET COUNT : 2132 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 48.0000 - 7.7000 0.86 2647 140 0.2001 0.2353 REMARK 3 2 7.7000 - 6.1200 0.89 2770 146 0.2689 0.2713 REMARK 3 3 6.1200 - 5.3500 0.83 2564 135 0.2792 0.2918 REMARK 3 4 5.3500 - 4.8600 0.85 2632 138 0.2377 0.2486 REMARK 3 5 4.8600 - 4.5100 0.87 2712 143 0.2448 0.2826 REMARK 3 6 4.5100 - 4.2400 0.88 2686 141 0.2727 0.2937 REMARK 3 7 4.2400 - 4.0300 0.89 2779 146 0.2991 0.3500 REMARK 3 8 4.0300 - 3.8600 0.88 2704 143 0.3398 0.3588 REMARK 3 9 3.8600 - 3.7100 0.78 2421 127 0.3309 0.3830 REMARK 3 10 3.7100 - 3.5800 0.83 2563 135 0.3335 0.3757 REMARK 3 11 3.5800 - 3.4700 0.86 2688 142 0.3560 0.4046 REMARK 3 12 3.4700 - 3.3700 0.86 2600 136 0.3721 0.3870 REMARK 3 13 3.3700 - 3.2800 0.88 2745 145 0.4096 0.3763 REMARK 3 14 3.2800 - 3.2000 0.88 2754 145 0.4137 0.4630 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) : NULL REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 50.621 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 130.3 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 TWINNING INFORMATION. REMARK 3 FRACTION: NULL REMARK 3 OPERATOR: NULL REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : 0.003 17324 REMARK 3 ANGLE : 0.639 23596 REMARK 3 CHIRALITY : 0.042 2684 REMARK 3 PLANARITY : 0.004 2976 REMARK 3 DIHEDRAL : 5.018 2348 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 70 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 54 THROUGH 71 ) REMARK 3 ORIGIN FOR THE GROUP (A): -0.9978 17.1610 -37.1761 REMARK 3 T TENSOR REMARK 3 T11: 2.1839 T22: 2.9541 REMARK 3 T33: 1.5654 T12: -1.6285 REMARK 3 T13: 0.1612 T23: 0.4482 REMARK 3 L TENSOR REMARK 3 L11: 3.1376 L22: 2.3548 REMARK 3 L33: 0.9456 L12: 0.2909 REMARK 3 L13: -1.2333 L23: -0.6741 REMARK 3 S TENSOR REMARK 3 S11: -0.2735 S12: 1.4972 S13: 0.4511 REMARK 3 S21: -0.4941 S22: 0.3537 S23: 0.2268 REMARK 3 S31: 0.0986 S32: -0.5481 S33: -0.0661 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 72 THROUGH 93 ) REMARK 3 ORIGIN FOR THE GROUP (A): -0.5874 6.5016 -30.7980 REMARK 3 T TENSOR REMARK 3 T11: 1.5704 T22: 2.9698 REMARK 3 T33: 1.2333 T12: -1.4751 REMARK 3 T13: 0.2246 T23: -0.1053 REMARK 3 L TENSOR REMARK 3 L11: 4.7663 L22: 4.4087 REMARK 3 L33: 0.6965 L12: 2.9434 REMARK 3 L13: -0.8872 L23: -1.1456 REMARK 3 S TENSOR REMARK 3 S11: -0.3503 S12: 0.5660 S13: 0.1036 REMARK 3 S21: -0.1482 S22: -0.3212 S23: 0.2271 REMARK 3 S31: 0.4464 S32: -0.2027 S33: -0.7395 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 94 THROUGH 163 ) REMARK 3 ORIGIN FOR THE GROUP (A): -0.9980 18.0245 -19.6167 REMARK 3 T TENSOR REMARK 3 T11: 0.3828 T22: 2.2092 REMARK 3 T33: 1.4751 T12: -0.0947 REMARK 3 T13: 0.1152 T23: -0.1416 REMARK 3 L TENSOR REMARK 3 L11: 2.2251 L22: 4.4039 REMARK 3 L33: 4.0970 L12: -1.2743 REMARK 3 L13: -2.0293 L23: -0.7350 REMARK 3 S TENSOR REMARK 3 S11: -0.3337 S12: -1.1911 S13: 0.0180 REMARK 3 S21: -0.4266 S22: 1.0655 S23: 0.5212 REMARK 3 S31: -0.5368 S32: 1.2145 S33: -0.9755 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN 'A' AND (RESID 164 THROUGH 175 ) REMARK 3 ORIGIN FOR THE GROUP (A): -6.4216 28.7225 -12.0961 REMARK 3 T TENSOR REMARK 3 T11: 0.8118 T22: 1.8061 REMARK 3 T33: 1.9111 T12: -0.2179 REMARK 3 T13: 0.3120 T23: -0.2783 REMARK 3 L TENSOR REMARK 3 L11: 1.1893 L22: 1.7492 REMARK 3 L33: 6.0648 L12: 1.2616 REMARK 3 L13: 0.7490 L23: -0.7538 REMARK 3 S TENSOR REMARK 3 S11: -0.0135 S12: -0.3705 S13: -0.5628 REMARK 3 S21: 0.2638 S22: 0.1702 S23: 0.4556 REMARK 3 S31: -1.2539 S32: 0.0526 S33: -0.3403 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 19 THROUGH 41 ) REMARK 3 ORIGIN FOR THE GROUP (A): -31.5207 18.0393 -2.3651 REMARK 3 T TENSOR REMARK 3 T11: 0.9373 T22: 1.9643 REMARK 3 T33: 0.8115 T12: -0.4135 REMARK 3 T13: -0.0084 T23: 0.1244 REMARK 3 L TENSOR REMARK 3 L11: 9.1404 L22: 6.7149 REMARK 3 L33: 5.5886 L12: 0.1585 REMARK 3 L13: -1.9232 L23: 3.0168 REMARK 3 S TENSOR REMARK 3 S11: 0.1941 S12: -2.1601 S13: 0.2934 REMARK 3 S21: 2.8458 S22: -0.7521 S23: -0.0343 REMARK 3 S31: 0.8619 S32: 0.6845 S33: 0.5510 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 42 THROUGH 75 ) REMARK 3 ORIGIN FOR THE GROUP (A): -22.7709 17.1871 -11.7352 REMARK 3 T TENSOR REMARK 3 T11: 0.8415 T22: 1.0045 REMARK 3 T33: 1.2147 T12: 0.1413 REMARK 3 T13: -0.1862 T23: -0.2350 REMARK 3 L TENSOR REMARK 3 L11: 3.8984 L22: 5.3904 REMARK 3 L33: 3.5839 L12: 1.3302 REMARK 3 L13: -0.1564 L23: 0.1787 REMARK 3 S TENSOR REMARK 3 S11: -0.1223 S12: -1.4769 S13: -2.3836 REMARK 3 S21: -0.2680 S22: 0.5004 S23: 0.3160 REMARK 3 S31: -0.8203 S32: 0.0696 S33: -0.3077 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 76 THROUGH 94 ) REMARK 3 ORIGIN FOR THE GROUP (A): -21.5965 25.9777 -8.8753 REMARK 3 T TENSOR REMARK 3 T11: 0.8352 T22: 1.2539 REMARK 3 T33: 1.3416 T12: -0.3599 REMARK 3 T13: 0.1414 T23: -0.1173 REMARK 3 L TENSOR REMARK 3 L11: 5.2051 L22: 2.0541 REMARK 3 L33: 3.8844 L12: -0.7697 REMARK 3 L13: 0.7945 L23: 1.5440 REMARK 3 S TENSOR REMARK 3 S11: 0.0919 S12: -0.7729 S13: 1.6931 REMARK 3 S21: -0.3127 S22: -0.0383 S23: -0.2282 REMARK 3 S31: -1.0435 S32: 1.5368 S33: -0.1789 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 95 THROUGH 110 ) REMARK 3 ORIGIN FOR THE GROUP (A): -30.6688 26.3007 -6.1250 REMARK 3 T TENSOR REMARK 3 T11: 0.6134 T22: 1.3559 REMARK 3 T33: 1.0385 T12: -0.0982 REMARK 3 T13: 0.1579 T23: 0.0404 REMARK 3 L TENSOR REMARK 3 L11: 5.5851 L22: 4.1623 REMARK 3 L33: 5.7245 L12: 2.0121 REMARK 3 L13: -0.6702 L23: -0.5314 REMARK 3 S TENSOR REMARK 3 S11: 0.4321 S12: -0.5018 S13: 1.5957 REMARK 3 S21: 0.4870 S22: -0.8041 S23: 0.5815 REMARK 3 S31: -0.4975 S32: 1.4977 S33: 0.3274 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 111 THROUGH 150 ) REMARK 3 ORIGIN FOR THE GROUP (A): -34.5715 16.0883 -9.7823 REMARK 3 T TENSOR REMARK 3 T11: 0.7610 T22: 1.6387 REMARK 3 T33: 1.0165 T12: 0.4363 REMARK 3 T13: 0.2066 T23: 0.2504 REMARK 3 L TENSOR REMARK 3 L11: 4.4769 L22: 4.3037 REMARK 3 L33: 3.6263 L12: 2.6681 REMARK 3 L13: -0.5195 L23: -1.8173 REMARK 3 S TENSOR REMARK 3 S11: -0.0246 S12: -0.4378 S13: -0.1133 REMARK 3 S21: -0.2362 S22: -0.4728 S23: -0.7791 REMARK 3 S31: 0.6026 S32: 2.4597 S33: -0.0989 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 151 THROUGH 214 ) REMARK 3 ORIGIN FOR THE GROUP (A): -59.2102 8.3526 -6.9510 REMARK 3 T TENSOR REMARK 3 T11: 0.6554 T22: 0.9449 REMARK 3 T33: 1.3986 T12: 0.2477 REMARK 3 T13: -0.0392 T23: 0.2600 REMARK 3 L TENSOR REMARK 3 L11: 8.8771 L22: 2.6288 REMARK 3 L33: 4.3606 L12: -0.4262 REMARK 3 L13: -2.4828 L23: 1.4045 REMARK 3 S TENSOR REMARK 3 S11: -0.5337 S12: -0.2959 S13: 0.7250 REMARK 3 S21: 0.5655 S22: 0.3401 S23: 0.6420 REMARK 3 S31: 0.2894 S32: 0.2929 S33: 0.2640 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 215 THROUGH 239 ) REMARK 3 ORIGIN FOR THE GROUP (A): -59.1104 6.5901 2.7539 REMARK 3 T TENSOR REMARK 3 T11: 0.9202 T22: 1.5787 REMARK 3 T33: 1.3169 T12: 0.0393 REMARK 3 T13: 0.2854 T23: 0.1309 REMARK 3 L TENSOR REMARK 3 L11: 2.5487 L22: 5.3177 REMARK 3 L33: 1.8056 L12: 3.3836 REMARK 3 L13: 0.6913 L23: 2.1399 REMARK 3 S TENSOR REMARK 3 S11: 0.1356 S12: -1.5721 S13: 0.8051 REMARK 3 S21: 1.0562 S22: -0.6440 S23: 0.7488 REMARK 3 S31: 1.1824 S32: 0.5559 S33: 0.0430 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 22 THROUGH 83 ) REMARK 3 ORIGIN FOR THE GROUP (A): -31.5268 9.0790 -28.2733 REMARK 3 T TENSOR REMARK 3 T11: 0.7050 T22: 1.1995 REMARK 3 T33: 1.3532 T12: -0.0357 REMARK 3 T13: 0.0112 T23: -0.4193 REMARK 3 L TENSOR REMARK 3 L11: 7.1364 L22: 5.2130 REMARK 3 L33: 5.7308 L12: 2.2198 REMARK 3 L13: 1.8335 L23: -0.8688 REMARK 3 S TENSOR REMARK 3 S11: -0.2085 S12: 2.0100 S13: -1.7702 REMARK 3 S21: -1.3454 S22: 0.4243 S23: -0.5093 REMARK 3 S31: 0.2317 S32: 0.2979 S33: -0.0324 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 84 THROUGH 95 ) REMARK 3 ORIGIN FOR THE GROUP (A): -28.4921 10.0993 -35.8668 REMARK 3 T TENSOR REMARK 3 T11: 2.0870 T22: 3.2028 REMARK 3 T33: 0.7196 T12: -0.7266 REMARK 3 T13: 0.1409 T23: -0.5640 REMARK 3 L TENSOR REMARK 3 L11: 1.8550 L22: 0.9570 REMARK 3 L33: 2.8868 L12: -0.0161 REMARK 3 L13: -0.0495 L23: -0.8323 REMARK 3 S TENSOR REMARK 3 S11: -0.6406 S12: 0.5878 S13: 0.0212 REMARK 3 S21: -0.0899 S22: 0.0012 S23: -0.2797 REMARK 3 S31: -0.5913 S32: 1.7765 S33: -0.6456 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 96 THROUGH 170 ) REMARK 3 ORIGIN FOR THE GROUP (A): -51.6431 11.7613 -20.3835 REMARK 3 T TENSOR REMARK 3 T11: 0.7443 T22: 0.9242 REMARK 3 T33: 1.0298 T12: 0.0520 REMARK 3 T13: -0.1118 T23: 0.0504 REMARK 3 L TENSOR REMARK 3 L11: 6.1935 L22: 3.9366 REMARK 3 L33: 4.1461 L12: 2.7877 REMARK 3 L13: -2.0061 L23: 1.3443 REMARK 3 S TENSOR REMARK 3 S11: -0.4412 S12: 1.3494 S13: -0.6095 REMARK 3 S21: -0.6963 S22: 0.2929 S23: 0.4576 REMARK 3 S31: -0.0598 S32: -0.3416 S33: 0.0604 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 171 THROUGH 193 ) REMARK 3 ORIGIN FOR THE GROUP (A): -60.0193 14.3752 -18.9252 REMARK 3 T TENSOR REMARK 3 T11: 1.0603 T22: 1.1299 REMARK 3 T33: 1.3264 T12: -0.2511 REMARK 3 T13: -0.2747 T23: 0.0416 REMARK 3 L TENSOR REMARK 3 L11: 8.1953 L22: 2.8010 REMARK 3 L33: 4.1498 L12: -2.3973 REMARK 3 L13: -0.8820 L23: -2.0264 REMARK 3 S TENSOR REMARK 3 S11: -0.7776 S12: 2.5470 S13: 1.8743 REMARK 3 S21: 1.8481 S22: -0.1842 S23: -1.1257 REMARK 3 S31: -0.8515 S32: -0.2579 S33: 0.8686 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 194 THROUGH 230 ) REMARK 3 ORIGIN FOR THE GROUP (A): -71.5121 16.4213 -16.0744 REMARK 3 T TENSOR REMARK 3 T11: 0.5215 T22: 1.9117 REMARK 3 T33: 1.7128 T12: 0.0300 REMARK 3 T13: -0.0406 T23: 0.5676 REMARK 3 L TENSOR REMARK 3 L11: 3.6899 L22: 3.8977 REMARK 3 L33: 1.2518 L12: 0.7465 REMARK 3 L13: 1.1230 L23: -0.0917 REMARK 3 S TENSOR REMARK 3 S11: 0.7509 S12: 0.9868 S13: 1.0533 REMARK 3 S21: -0.5884 S22: -1.1464 S23: 1.6285 REMARK 3 S31: -0.3130 S32: -1.2981 S33: 0.2960 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 54 THROUGH 71 ) REMARK 3 ORIGIN FOR THE GROUP (A): 6.0323 16.9680 -8.3733 REMARK 3 T TENSOR REMARK 3 T11: 2.1478 T22: 3.1356 REMARK 3 T33: 1.7239 T12: -1.6143 REMARK 3 T13: 1.0066 T23: -0.9157 REMARK 3 L TENSOR REMARK 3 L11: 0.5871 L22: 0.2202 REMARK 3 L33: 1.1418 L12: -0.1972 REMARK 3 L13: -0.5446 L23: -0.1184 REMARK 3 S TENSOR REMARK 3 S11: -0.2236 S12: -0.2703 S13: -0.4990 REMARK 3 S21: 0.2374 S22: -0.2232 S23: 0.0899 REMARK 3 S31: 0.0107 S32: 0.6223 S33: 0.0166 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 72 THROUGH 91 ) REMARK 3 ORIGIN FOR THE GROUP (A): 6.7975 7.9454 -14.9952 REMARK 3 T TENSOR REMARK 3 T11: 1.3833 T22: 2.9051 REMARK 3 T33: 2.3952 T12: 0.9031 REMARK 3 T13: -0.3067 T23: 0.5691 REMARK 3 L TENSOR REMARK 3 L11: 6.4481 L22: 2.9507 REMARK 3 L33: 5.8457 L12: 0.3063 REMARK 3 L13: -1.3958 L23: 0.0085 REMARK 3 S TENSOR REMARK 3 S11: -1.6441 S12: -0.7027 S13: 0.6918 REMARK 3 S21: 0.8592 S22: -0.4817 S23: -1.3293 REMARK 3 S31: -0.5766 S32: 1.1182 S33: 1.3161 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: CHAIN 'B' AND (RESID 92 THROUGH 175 ) REMARK 3 ORIGIN FOR THE GROUP (A): 6.9506 19.0749 -26.7359 REMARK 3 T TENSOR REMARK 3 T11: 0.5018 T22: 1.7639 REMARK 3 T33: 2.1575 T12: 0.1347 REMARK 3 T13: 0.1693 T23: 0.4984 REMARK 3 L TENSOR REMARK 3 L11: 5.4194 L22: 2.4610 REMARK 3 L33: 3.5422 L12: -1.2465 REMARK 3 L13: -0.4327 L23: 0.4327 REMARK 3 S TENSOR REMARK 3 S11: -0.0877 S12: -0.8528 S13: -2.2458 REMARK 3 S21: 0.4475 S22: 0.4038 S23: 0.4187 REMARK 3 S31: 0.0689 S32: 0.2908 S33: 0.0290 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: CHAIN 'I' AND (RESID 19 THROUGH 58 ) REMARK 3 ORIGIN FOR THE GROUP (A): 32.3360 16.0985 -39.6665 REMARK 3 T TENSOR REMARK 3 T11: 0.8068 T22: 0.9856 REMARK 3 T33: 1.1407 T12: 0.3132 REMARK 3 T13: -0.0664 T23: 0.1164 REMARK 3 L TENSOR REMARK 3 L11: 4.7210 L22: 8.1962 REMARK 3 L33: 7.5431 L12: 5.0000 REMARK 3 L13: -0.8265 L23: -3.3190 REMARK 3 S TENSOR REMARK 3 S11: -0.4283 S12: 0.4946 S13: -0.8323 REMARK 3 S21: -0.9054 S22: 0.4074 S23: -0.1015 REMARK 3 S31: 1.0519 S32: -0.8148 S33: 0.0238 REMARK 3 TLS GROUP : 21 REMARK 3 SELECTION: CHAIN 'I' AND (RESID 59 THROUGH 145 ) REMARK 3 ORIGIN FOR THE GROUP (A): 32.3355 21.2825 -35.1682 REMARK 3 T TENSOR REMARK 3 T11: 0.8599 T22: 0.9016 REMARK 3 T33: 1.4127 T12: 0.4512 REMARK 3 T13: -0.1679 T23: 0.1427 REMARK 3 L TENSOR REMARK 3 L11: 7.0596 L22: 2.6503 REMARK 3 L33: 4.9865 L12: -0.9032 REMARK 3 L13: -2.6193 L23: -0.2483 REMARK 3 S TENSOR REMARK 3 S11: 0.2331 S12: 0.3071 S13: 0.3457 REMARK 3 S21: -0.8651 S22: -0.0971 S23: 0.6408 REMARK 3 S31: -0.9739 S32: -0.6294 S33: -0.0747 REMARK 3 TLS GROUP : 22 REMARK 3 SELECTION: CHAIN 'I' AND (RESID 146 THROUGH 239 ) REMARK 3 ORIGIN FOR THE GROUP (A): 64.6194 8.2088 -41.4135 REMARK 3 T TENSOR REMARK 3 T11: 0.6627 T22: 0.9178 REMARK 3 T33: 1.3995 T12: 0.1153 REMARK 3 T13: 0.3135 T23: 0.0641 REMARK 3 L TENSOR REMARK 3 L11: 6.5417 L22: 1.2427 REMARK 3 L33: 5.4522 L12: 0.7475 REMARK 3 L13: -1.5242 L23: 0.5270 REMARK 3 S TENSOR REMARK 3 S11: 0.0102 S12: 0.2014 S13: -0.5895 REMARK 3 S21: -0.4822 S22: 0.1039 S23: -0.4316 REMARK 3 S31: 0.1386 S32: -0.0369 S33: -0.1918 REMARK 3 TLS GROUP : 23 REMARK 3 SELECTION: CHAIN 'M' AND (RESID 22 THROUGH 45 ) REMARK 3 ORIGIN FOR THE GROUP (A): 42.2543 12.1121 -12.1892 REMARK 3 T TENSOR REMARK 3 T11: 0.9203 T22: 1.3746 REMARK 3 T33: 1.2587 T12: 0.4281 REMARK 3 T13: 0.0358 T23: 0.0264 REMARK 3 L TENSOR REMARK 3 L11: 9.0700 L22: 6.5247 REMARK 3 L33: 4.6296 L12: -5.4821 REMARK 3 L13: 2.8675 L23: -4.2012 REMARK 3 S TENSOR REMARK 3 S11: -0.9049 S12: -3.3882 S13: -0.1469 REMARK 3 S21: 0.4602 S22: 0.8303 S23: 0.5675 REMARK 3 S31: -0.6873 S32: -0.8311 S33: -0.4159 REMARK 3 TLS GROUP : 24 REMARK 3 SELECTION: CHAIN 'M' AND (RESID 46 THROUGH 95 ) REMARK 3 ORIGIN FOR THE GROUP (A): 33.3940 7.7744 -17.8681 REMARK 3 T TENSOR REMARK 3 T11: 1.1957 T22: 1.5554 REMARK 3 T33: 1.5149 T12: 0.4347 REMARK 3 T13: 0.2513 T23: 0.6061 REMARK 3 L TENSOR REMARK 3 L11: 6.1127 L22: 5.9280 REMARK 3 L33: 1.2954 L12: -2.5573 REMARK 3 L13: 1.1328 L23: -0.3813 REMARK 3 S TENSOR REMARK 3 S11: -0.6589 S12: -2.2833 S13: -1.9140 REMARK 3 S21: -0.4898 S22: 0.6137 S23: 1.0853 REMARK 3 S31: -0.4895 S32: -0.7811 S33: -0.1919 REMARK 3 TLS GROUP : 25 REMARK 3 SELECTION: CHAIN 'M' AND (RESID 96 THROUGH 133 ) REMARK 3 ORIGIN FOR THE GROUP (A): 42.7865 9.8540 -18.7805 REMARK 3 T TENSOR REMARK 3 T11: 0.7738 T22: 1.1296 REMARK 3 T33: 1.4839 T12: 0.3363 REMARK 3 T13: 0.2404 T23: 0.1326 REMARK 3 L TENSOR REMARK 3 L11: 4.2446 L22: 2.9626 REMARK 3 L33: 2.9673 L12: -1.3023 REMARK 3 L13: 1.7728 L23: -0.9517 REMARK 3 S TENSOR REMARK 3 S11: -0.8741 S12: -1.2187 S13: -0.5900 REMARK 3 S21: 0.7083 S22: 0.9184 S23: -1.1154 REMARK 3 S31: -0.6754 S32: -0.9716 S33: -0.2252 REMARK 3 TLS GROUP : 26 REMARK 3 SELECTION: CHAIN 'M' AND (RESID 134 THROUGH 148 ) REMARK 3 ORIGIN FOR THE GROUP (A): 74.2692 14.1601 -40.7031 REMARK 3 T TENSOR REMARK 3 T11: 0.6345 T22: 1.0964 REMARK 3 T33: 1.9488 T12: 0.1149 REMARK 3 T13: -0.2577 T23: -0.4434 REMARK 3 L TENSOR REMARK 3 L11: 6.1620 L22: 5.8675 REMARK 3 L33: 7.0167 L12: 3.6095 REMARK 3 L13: -5.0136 L23: -4.4255 REMARK 3 S TENSOR REMARK 3 S11: -0.4629 S12: 0.2866 S13: 0.6857 REMARK 3 S21: -0.6506 S22: 0.2750 S23: -0.7173 REMARK 3 S31: 0.3655 S32: 0.8617 S33: 0.2032 REMARK 3 TLS GROUP : 27 REMARK 3 SELECTION: CHAIN 'M' AND (RESID 149 THROUGH 183 ) REMARK 3 ORIGIN FOR THE GROUP (A): 70.2639 16.6579 -26.5282 REMARK 3 T TENSOR REMARK 3 T11: 0.8307 T22: 1.7173 REMARK 3 T33: 1.7020 T12: -0.1252 REMARK 3 T13: -0.3247 T23: -0.2008 REMARK 3 L TENSOR REMARK 3 L11: 5.0991 L22: 3.1945 REMARK 3 L33: 2.8144 L12: 1.5289 REMARK 3 L13: -1.2207 L23: -0.4166 REMARK 3 S TENSOR REMARK 3 S11: -0.4129 S12: -1.2615 S13: 1.8507 REMARK 3 S21: 0.4485 S22: 0.1400 S23: -1.2978 REMARK 3 S31: -1.1435 S32: 1.9158 S33: 0.3661 REMARK 3 TLS GROUP : 28 REMARK 3 SELECTION: CHAIN 'M' AND (RESID 184 THROUGH 207 ) REMARK 3 ORIGIN FOR THE GROUP (A): 66.9677 13.8811 -31.3225 REMARK 3 T TENSOR REMARK 3 T11: 1.3309 T22: 1.1623 REMARK 3 T33: 1.6295 T12: -0.2771 REMARK 3 T13: -0.3311 T23: 0.4516 REMARK 3 L TENSOR REMARK 3 L11: 2.7246 L22: 5.0083 REMARK 3 L33: 8.0532 L12: 2.1943 REMARK 3 L13: -4.5554 L23: -2.6005 REMARK 3 S TENSOR REMARK 3 S11: -1.3537 S12: -1.0879 S13: 0.8807 REMARK 3 S21: -0.3963 S22: 0.2218 S23: -0.9183 REMARK 3 S31: -0.9591 S32: 1.5123 S33: 0.3965 REMARK 3 TLS GROUP : 29 REMARK 3 SELECTION: CHAIN 'M' AND (RESID 208 THROUGH 217 ) REMARK 3 ORIGIN FOR THE GROUP (A): 80.2810 18.4517 -29.4404 REMARK 3 T TENSOR REMARK 3 T11: 1.6167 T22: 3.0063 REMARK 3 T33: 2.4066 T12: -0.8769 REMARK 3 T13: -1.2890 T23: 0.6662 REMARK 3 L TENSOR REMARK 3 L11: 7.6747 L22: 1.7746 REMARK 3 L33: 2.8316 L12: 1.3622 REMARK 3 L13: 0.3855 L23: 0.6805 REMARK 3 S TENSOR REMARK 3 S11: -0.5798 S12: 0.2386 S13: 2.3534 REMARK 3 S21: -0.5531 S22: -0.2380 S23: 0.1336 REMARK 3 S31: -0.6918 S32: 1.0789 S33: 0.8062 REMARK 3 TLS GROUP : 30 REMARK 3 SELECTION: CHAIN 'M' AND (RESID 218 THROUGH 230 ) REMARK 3 ORIGIN FOR THE GROUP (A): 76.2514 9.8770 -21.6002 REMARK 3 T TENSOR REMARK 3 T11: 1.7130 T22: 2.4709 REMARK 3 T33: 1.9477 T12: -0.6192 REMARK 3 T13: -0.8208 T23: 0.3649 REMARK 3 L TENSOR REMARK 3 L11: 2.3631 L22: 4.2447 REMARK 3 L33: 1.8492 L12: 0.2799 REMARK 3 L13: 1.4536 L23: 1.2593 REMARK 3 S TENSOR REMARK 3 S11: -0.2101 S12: 0.0708 S13: 0.8636 REMARK 3 S21: 0.4704 S22: 0.1162 S23: 0.6731 REMARK 3 S31: -0.0617 S32: -0.0089 S33: 0.6295 REMARK 3 TLS GROUP : 31 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 54 THROUGH 71 ) REMARK 3 ORIGIN FOR THE GROUP (A): -85.3092 56.2801 -8.3740 REMARK 3 T TENSOR REMARK 3 T11: 2.1505 T22: 3.1972 REMARK 3 T33: 1.6406 T12: -1.5453 REMARK 3 T13: 0.9515 T23: -0.9769 REMARK 3 L TENSOR REMARK 3 L11: 1.0105 L22: 0.2916 REMARK 3 L33: 1.1193 L12: -0.1109 REMARK 3 L13: -0.7430 L23: -0.1507 REMARK 3 S TENSOR REMARK 3 S11: -0.2526 S12: -0.2306 S13: -0.4671 REMARK 3 S21: 0.2330 S22: -0.2649 S23: 0.1772 REMARK 3 S31: 0.1054 S32: 0.5364 S33: -0.0350 REMARK 3 TLS GROUP : 32 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 72 THROUGH 91 ) REMARK 3 ORIGIN FOR THE GROUP (A): -84.5479 47.2385 -14.9898 REMARK 3 T TENSOR REMARK 3 T11: 1.3669 T22: 2.9372 REMARK 3 T33: 2.2633 T12: 0.8289 REMARK 3 T13: -0.3067 T23: 0.4930 REMARK 3 L TENSOR REMARK 3 L11: 6.9549 L22: 3.1590 REMARK 3 L33: 5.7508 L12: -0.2749 REMARK 3 L13: -0.8611 L23: -0.1446 REMARK 3 S TENSOR REMARK 3 S11: -1.5252 S12: -0.6779 S13: 0.6024 REMARK 3 S21: 0.8155 S22: -0.5966 S23: -1.3733 REMARK 3 S31: -0.6857 S32: 1.0864 S33: 1.2692 REMARK 3 TLS GROUP : 33 REMARK 3 SELECTION: CHAIN 'C' AND (RESID 92 THROUGH 175 ) REMARK 3 ORIGIN FOR THE GROUP (A): -84.3961 58.4295 -26.7277 REMARK 3 T TENSOR REMARK 3 T11: 0.4836 T22: 1.8278 REMARK 3 T33: 2.0984 T12: 0.1261 REMARK 3 T13: 0.1580 T23: 0.5209 REMARK 3 L TENSOR REMARK 3 L11: 5.7420 L22: 2.5320 REMARK 3 L33: 3.6165 L12: -1.3221 REMARK 3 L13: -0.5801 L23: 0.1715 REMARK 3 S TENSOR REMARK 3 S11: -0.0661 S12: -0.9102 S13: -2.2476 REMARK 3 S21: 0.5644 S22: 0.2996 S23: 0.4551 REMARK 3 S31: 0.0096 S32: 0.2736 S33: -0.0149 REMARK 3 TLS GROUP : 34 REMARK 3 SELECTION: CHAIN 'J' AND (RESID 19 THROUGH 35 ) REMARK 3 ORIGIN FOR THE GROUP (A): -53.2447 57.1418 -42.7311 REMARK 3 T TENSOR REMARK 3 T11: 0.9132 T22: 0.9189 REMARK 3 T33: 1.2290 T12: 0.3320 REMARK 3 T13: -0.0265 T23: 0.0120 REMARK 3 L TENSOR REMARK 3 L11: 8.3354 L22: 6.8066 REMARK 3 L33: 6.5036 L12: 7.5347 REMARK 3 L13: -4.1282 L23: -3.9709 REMARK 3 S TENSOR REMARK 3 S11: -0.4492 S12: 0.2686 S13: -1.2271 REMARK 3 S21: -1.5565 S22: -0.1074 S23: -0.6811 REMARK 3 S31: 0.9483 S32: -0.1002 S33: 0.6074 REMARK 3 TLS GROUP : 35 REMARK 3 SELECTION: CHAIN 'J' AND (RESID 36 THROUGH 58 ) REMARK 3 ORIGIN FOR THE GROUP (A): -62.8413 54.2475 -37.6429 REMARK 3 T TENSOR REMARK 3 T11: 0.8254 T22: 1.0416 REMARK 3 T33: 1.3065 T12: 0.1410 REMARK 3 T13: -0.0725 T23: 0.1071 REMARK 3 L TENSOR REMARK 3 L11: 2.0802 L22: 2.7793 REMARK 3 L33: 7.6298 L12: 2.2429 REMARK 3 L13: -1.9427 L23: -2.2669 REMARK 3 S TENSOR REMARK 3 S11: -0.4961 S12: 0.7914 S13: -0.7982 REMARK 3 S21: -0.6980 S22: 0.5371 S23: 0.4370 REMARK 3 S31: 1.0128 S32: -1.1945 S33: -0.0271 REMARK 3 TLS GROUP : 36 REMARK 3 SELECTION: CHAIN 'J' AND (RESID 59 THROUGH 69 ) REMARK 3 ORIGIN FOR THE GROUP (A): -56.6863 61.1916 -28.4153 REMARK 3 T TENSOR REMARK 3 T11: 0.9465 T22: 0.6201 REMARK 3 T33: 1.2241 T12: 0.0352 REMARK 3 T13: 0.0300 T23: 0.0344 REMARK 3 L TENSOR REMARK 3 L11: 6.7404 L22: 2.0173 REMARK 3 L33: 5.4233 L12: 0.6679 REMARK 3 L13: -3.8147 L23: 1.0029 REMARK 3 S TENSOR REMARK 3 S11: 0.1960 S12: -1.3654 S13: 0.2397 REMARK 3 S21: 0.2083 S22: -0.0730 S23: -0.3987 REMARK 3 S31: -0.7433 S32: 1.3974 S33: -0.0484 REMARK 3 TLS GROUP : 37 REMARK 3 SELECTION: CHAIN 'J' AND (RESID 70 THROUGH 82 ) REMARK 3 ORIGIN FOR THE GROUP (A): -68.0888 64.1477 -33.3009 REMARK 3 T TENSOR REMARK 3 T11: 1.0266 T22: 1.7221 REMARK 3 T33: 1.7576 T12: 0.7116 REMARK 3 T13: -0.5309 T23: 0.0363 REMARK 3 L TENSOR REMARK 3 L11: 1.1823 L22: 0.3588 REMARK 3 L33: 1.9855 L12: 0.2374 REMARK 3 L13: -1.4280 L23: -0.0171 REMARK 3 S TENSOR REMARK 3 S11: 0.2297 S12: 0.3935 S13: 0.0969 REMARK 3 S21: -0.3309 S22: 0.4855 S23: 1.7312 REMARK 3 S31: -0.3117 S32: -1.1706 S33: 0.5220 REMARK 3 TLS GROUP : 38 REMARK 3 SELECTION: CHAIN 'J' AND (RESID 83 THROUGH 117 ) REMARK 3 ORIGIN FOR THE GROUP (A): -59.2577 62.5389 -38.8232 REMARK 3 T TENSOR REMARK 3 T11: 0.9703 T22: 1.0753 REMARK 3 T33: 1.2927 T12: 0.4183 REMARK 3 T13: -0.1973 T23: 0.2094 REMARK 3 L TENSOR REMARK 3 L11: 7.8577 L22: 1.0477 REMARK 3 L33: 4.2787 L12: 0.8095 REMARK 3 L13: -1.5713 L23: 1.2936 REMARK 3 S TENSOR REMARK 3 S11: 0.3513 S12: 0.7317 S13: 1.2828 REMARK 3 S21: -1.2250 S22: -0.4796 S23: 0.2751 REMARK 3 S31: -0.8063 S32: -0.3314 S33: -0.0700 REMARK 3 TLS GROUP : 39 REMARK 3 SELECTION: CHAIN 'J' AND (RESID 118 THROUGH 161 ) REMARK 3 ORIGIN FOR THE GROUP (A): -41.9820 52.0484 -35.5337 REMARK 3 T TENSOR REMARK 3 T11: 0.5522 T22: 0.5811 REMARK 3 T33: 1.5151 T12: 0.5842 REMARK 3 T13: 0.0777 T23: 0.5135 REMARK 3 L TENSOR REMARK 3 L11: 2.6120 L22: 1.9959 REMARK 3 L33: 1.9787 L12: -1.0550 REMARK 3 L13: -0.5098 L23: 0.7458 REMARK 3 S TENSOR REMARK 3 S11: -0.2111 S12: -0.2091 S13: -0.6156 REMARK 3 S21: -0.7816 S22: 0.4525 S23: -0.0360 REMARK 3 S31: -0.4093 S32: 0.4437 S33: 0.5603 REMARK 3 TLS GROUP : 40 REMARK 3 SELECTION: CHAIN 'J' AND (RESID 162 THROUGH 183 ) REMARK 3 ORIGIN FOR THE GROUP (A): -30.8521 50.3205 -42.0120 REMARK 3 T TENSOR REMARK 3 T11: 0.5563 T22: 0.8416 REMARK 3 T33: 1.4034 T12: 0.2608 REMARK 3 T13: 0.2133 T23: 0.1225 REMARK 3 L TENSOR REMARK 3 L11: 5.8047 L22: 1.1830 REMARK 3 L33: 5.2208 L12: -1.9315 REMARK 3 L13: -0.8110 L23: 1.6577 REMARK 3 S TENSOR REMARK 3 S11: 0.2634 S12: 0.6276 S13: 0.2518 REMARK 3 S21: -0.4511 S22: -0.5670 S23: -0.2563 REMARK 3 S31: -0.2654 S32: -0.4009 S33: -0.1412 REMARK 3 TLS GROUP : 41 REMARK 3 SELECTION: CHAIN 'J' AND (RESID 184 THROUGH 225 ) REMARK 3 ORIGIN FOR THE GROUP (A): -27.9538 46.6932 -39.6673 REMARK 3 T TENSOR REMARK 3 T11: 0.5164 T22: 0.9048 REMARK 3 T33: 1.4166 T12: 0.0459 REMARK 3 T13: 0.3121 T23: 0.2660 REMARK 3 L TENSOR REMARK 3 L11: 6.9360 L22: 1.1283 REMARK 3 L33: 6.4431 L12: -0.7116 REMARK 3 L13: -0.9124 L23: 0.2172 REMARK 3 S TENSOR REMARK 3 S11: -0.0091 S12: -0.1208 S13: -0.5817 REMARK 3 S21: -0.4863 S22: 0.2313 S23: -0.2976 REMARK 3 S31: 0.1172 S32: 0.3580 S33: -0.2024 REMARK 3 TLS GROUP : 42 REMARK 3 SELECTION: CHAIN 'J' AND (RESID 226 THROUGH 239 ) REMARK 3 ORIGIN FOR THE GROUP (A): -27.2033 48.7895 -49.5212 REMARK 3 T TENSOR REMARK 3 T11: 0.9687 T22: 1.0189 REMARK 3 T33: 1.2983 T12: 0.0590 REMARK 3 T13: 0.4309 T23: -0.0926 REMARK 3 L TENSOR REMARK 3 L11: 3.9192 L22: 4.5318 REMARK 3 L33: 2.0863 L12: -0.2070 REMARK 3 L13: 0.4371 L23: -1.8306 REMARK 3 S TENSOR REMARK 3 S11: -0.5681 S12: 1.8737 S13: -0.9497 REMARK 3 S21: 0.1233 S22: 0.4842 S23: -0.7006 REMARK 3 S31: 0.3759 S32: -0.0068 S33: 0.4290 REMARK 3 TLS GROUP : 43 REMARK 3 SELECTION: CHAIN 'N' AND (RESID 22 THROUGH 39 ) REMARK 3 ORIGIN FOR THE GROUP (A): -48.1202 51.7240 -12.7550 REMARK 3 T TENSOR REMARK 3 T11: 0.9232 T22: 1.0926 REMARK 3 T33: 1.5987 T12: 0.0778 REMARK 3 T13: -0.0148 T23: 0.0350 REMARK 3 L TENSOR REMARK 3 L11: 3.8902 L22: 8.3755 REMARK 3 L33: 6.4241 L12: -5.6653 REMARK 3 L13: 2.3370 L23: -3.6217 REMARK 3 S TENSOR REMARK 3 S11: -0.2692 S12: -2.3936 S13: 0.4394 REMARK 3 S21: -0.3768 S22: 0.1677 S23: 0.0890 REMARK 3 S31: -0.6241 S32: -0.6818 S33: -0.0228 REMARK 3 TLS GROUP : 44 REMARK 3 SELECTION: CHAIN 'N' AND (RESID 40 THROUGH 53 ) REMARK 3 ORIGIN FOR THE GROUP (A): -58.7424 53.8989 -11.5344 REMARK 3 T TENSOR REMARK 3 T11: 1.5657 T22: 2.2184 REMARK 3 T33: 1.1085 T12: 0.6252 REMARK 3 T13: -0.0721 T23: 0.2615 REMARK 3 L TENSOR REMARK 3 L11: 6.1220 L22: 3.4105 REMARK 3 L33: 5.6115 L12: -0.6266 REMARK 3 L13: 0.9035 L23: -1.5134 REMARK 3 S TENSOR REMARK 3 S11: -1.1678 S12: -2.1590 S13: -0.8818 REMARK 3 S21: 0.2939 S22: 1.6349 S23: 0.9079 REMARK 3 S31: -0.0732 S32: -0.4388 S33: 0.0111 REMARK 3 TLS GROUP : 45 REMARK 3 SELECTION: CHAIN 'N' AND (RESID 54 THROUGH 64 ) REMARK 3 ORIGIN FOR THE GROUP (A): -52.3826 48.8682 -25.0853 REMARK 3 T TENSOR REMARK 3 T11: 1.5249 T22: 0.9103 REMARK 3 T33: 1.2031 T12: 0.3282 REMARK 3 T13: 0.3884 T23: 0.4778 REMARK 3 L TENSOR REMARK 3 L11: 7.4697 L22: 3.4598 REMARK 3 L33: 1.6779 L12: -3.4455 REMARK 3 L13: 1.2739 L23: 0.6176 REMARK 3 S TENSOR REMARK 3 S11: -0.1651 S12: -1.3790 S13: -1.3766 REMARK 3 S21: -0.0029 S22: 0.1335 S23: 1.1459 REMARK 3 S31: -0.6492 S32: -0.2979 S33: -0.5575 REMARK 3 TLS GROUP : 46 REMARK 3 SELECTION: CHAIN 'N' AND (RESID 65 THROUGH 83 ) REMARK 3 ORIGIN FOR THE GROUP (A): -59.0139 41.4007 -19.9042 REMARK 3 T TENSOR REMARK 3 T11: 1.3002 T22: 1.5202 REMARK 3 T33: 2.1690 T12: 0.4207 REMARK 3 T13: 0.4659 T23: 0.8248 REMARK 3 L TENSOR REMARK 3 L11: 4.7660 L22: 2.1641 REMARK 3 L33: 0.6771 L12: -2.4834 REMARK 3 L13: 0.4055 L23: -0.6152 REMARK 3 S TENSOR REMARK 3 S11: 0.1268 S12: -1.6085 S13: -2.8249 REMARK 3 S21: -0.6983 S22: 1.1949 S23: 1.0477 REMARK 3 S31: 0.0392 S32: -1.1970 S33: -0.4775 REMARK 3 TLS GROUP : 47 REMARK 3 SELECTION: CHAIN 'N' AND (RESID 84 THROUGH 95 ) REMARK 3 ORIGIN FOR THE GROUP (A): -57.8489 49.2224 -9.5785 REMARK 3 T TENSOR REMARK 3 T11: 1.4004 T22: 2.5074 REMARK 3 T33: 0.8480 T12: 0.5527 REMARK 3 T13: 0.4887 T23: 0.8267 REMARK 3 L TENSOR REMARK 3 L11: 1.6238 L22: 1.4011 REMARK 3 L33: 2.3179 L12: -0.5779 REMARK 3 L13: 0.7385 L23: 0.5825 REMARK 3 S TENSOR REMARK 3 S11: -0.5689 S12: -1.5515 S13: -0.2669 REMARK 3 S21: 0.4782 S22: 0.5977 S23: 0.5525 REMARK 3 S31: -0.4405 S32: -1.1766 S33: -1.0843 REMARK 3 TLS GROUP : 48 REMARK 3 SELECTION: CHAIN 'N' AND (RESID 96 THROUGH 114 ) REMARK 3 ORIGIN FOR THE GROUP (A): -54.3153 49.1641 -19.1849 REMARK 3 T TENSOR REMARK 3 T11: 1.0716 T22: 1.7338 REMARK 3 T33: 0.9189 T12: 0.4446 REMARK 3 T13: 0.2120 T23: 0.2885 REMARK 3 L TENSOR REMARK 3 L11: 5.5033 L22: 0.5185 REMARK 3 L33: 0.1395 L12: 0.1792 REMARK 3 L13: 0.6008 L23: 0.1889 REMARK 3 S TENSOR REMARK 3 S11: -0.4580 S12: -1.0631 S13: -1.6230 REMARK 3 S21: 0.7975 S22: 0.5230 S23: 0.2776 REMARK 3 S31: -0.7629 S32: -1.0743 S33: -0.3677 REMARK 3 TLS GROUP : 49 REMARK 3 SELECTION: CHAIN 'N' AND (RESID 115 THROUGH 133 ) REMARK 3 ORIGIN FOR THE GROUP (A): -41.7351 49.0943 -18.2844 REMARK 3 T TENSOR REMARK 3 T11: 0.9210 T22: 0.6169 REMARK 3 T33: 2.0221 T12: 0.2188 REMARK 3 T13: 0.2078 T23: 0.0553 REMARK 3 L TENSOR REMARK 3 L11: 1.4451 L22: 1.4867 REMARK 3 L33: 2.8324 L12: -1.4629 REMARK 3 L13: -0.7315 L23: 0.5628 REMARK 3 S TENSOR REMARK 3 S11: -0.5931 S12: -0.4503 S13: -0.5825 REMARK 3 S21: 0.3062 S22: 0.3689 S23: -1.3756 REMARK 3 S31: -0.0982 S32: -0.1685 S33: 0.4139 REMARK 3 TLS GROUP : 50 REMARK 3 SELECTION: CHAIN 'N' AND (RESID 134 THROUGH 148 ) REMARK 3 ORIGIN FOR THE GROUP (A): -17.0984 53.4818 -40.7002 REMARK 3 T TENSOR REMARK 3 T11: 0.6963 T22: 0.9258 REMARK 3 T33: 2.0463 T12: 0.1046 REMARK 3 T13: -0.2761 T23: -0.3808 REMARK 3 L TENSOR REMARK 3 L11: 6.5560 L22: 3.8501 REMARK 3 L33: 8.4667 L12: 3.0453 REMARK 3 L13: -5.2366 L23: -3.2099 REMARK 3 S TENSOR REMARK 3 S11: -0.4686 S12: 0.5690 S13: 0.1438 REMARK 3 S21: -0.6394 S22: -0.0049 S23: -0.9675 REMARK 3 S31: 0.6735 S32: 0.7607 S33: 0.6463 REMARK 3 TLS GROUP : 51 REMARK 3 SELECTION: CHAIN 'N' AND (RESID 149 THROUGH 170 ) REMARK 3 ORIGIN FOR THE GROUP (A): -22.1733 52.6365 -25.7322 REMARK 3 T TENSOR REMARK 3 T11: 0.8179 T22: 1.8180 REMARK 3 T33: 1.5341 T12: 0.0099 REMARK 3 T13: -0.4948 T23: -0.2363 REMARK 3 L TENSOR REMARK 3 L11: 5.9227 L22: 4.7965 REMARK 3 L33: 8.2712 L12: 0.4390 REMARK 3 L13: -4.5855 L23: -1.8647 REMARK 3 S TENSOR REMARK 3 S11: -0.4241 S12: -1.3925 S13: 2.5161 REMARK 3 S21: 1.0075 S22: 0.2443 S23: -1.2546 REMARK 3 S31: -1.8505 S32: 2.1454 S33: 0.5391 REMARK 3 TLS GROUP : 52 REMARK 3 SELECTION: CHAIN 'N' AND (RESID 171 THROUGH 192 ) REMARK 3 ORIGIN FOR THE GROUP (A): -25.7058 54.0513 -26.6711 REMARK 3 T TENSOR REMARK 3 T11: 0.8479 T22: 1.0511 REMARK 3 T33: 1.3786 T12: -0.0001 REMARK 3 T13: -0.0785 T23: -0.0794 REMARK 3 L TENSOR REMARK 3 L11: 9.2328 L22: 6.0931 REMARK 3 L33: 5.7314 L12: 5.0766 REMARK 3 L13: -3.2429 L23: -2.1311 REMARK 3 S TENSOR REMARK 3 S11: -0.9833 S12: -1.2899 S13: 0.2750 REMARK 3 S21: -0.0138 S22: 1.0016 S23: -1.0102 REMARK 3 S31: -0.2678 S32: 1.5880 S33: -0.1213 REMARK 3 TLS GROUP : 53 REMARK 3 SELECTION: CHAIN 'N' AND (RESID 193 THROUGH 207 ) REMARK 3 ORIGIN FOR THE GROUP (A): -18.3807 59.0576 -34.8457 REMARK 3 T TENSOR REMARK 3 T11: 1.6893 T22: 1.5806 REMARK 3 T33: 1.9613 T12: -0.5838 REMARK 3 T13: -0.3014 T23: 0.4261 REMARK 3 L TENSOR REMARK 3 L11: 4.2636 L22: 3.6212 REMARK 3 L33: 3.9271 L12: 3.5349 REMARK 3 L13: -3.9312 L23: -3.7063 REMARK 3 S TENSOR REMARK 3 S11: -1.1793 S12: -1.3618 S13: 1.3013 REMARK 3 S21: -0.0086 S22: 0.2432 S23: -0.8110 REMARK 3 S31: -1.7064 S32: 1.2180 S33: 0.4048 REMARK 3 TLS GROUP : 54 REMARK 3 SELECTION: CHAIN 'N' AND (RESID 208 THROUGH 230 ) REMARK 3 ORIGIN FOR THE GROUP (A): -13.2687 52.9034 -25.0613 REMARK 3 T TENSOR REMARK 3 T11: 1.6012 T22: 2.8669 REMARK 3 T33: 2.1821 T12: -0.7983 REMARK 3 T13: -0.9232 T23: 0.5845 REMARK 3 L TENSOR REMARK 3 L11: 3.2167 L22: 2.4735 REMARK 3 L33: 3.0834 L12: 0.9748 REMARK 3 L13: 0.5817 L23: 0.3409 REMARK 3 S TENSOR REMARK 3 S11: -0.3587 S12: -0.1006 S13: 1.7545 REMARK 3 S21: -0.3461 S22: -0.5128 S23: 0.6019 REMARK 3 S31: -0.5271 S32: 0.7281 S33: 0.4144 REMARK 3 TLS GROUP : 55 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 54 THROUGH 71 ) REMARK 3 ORIGIN FOR THE GROUP (A): -92.3799 56.4369 -37.1989 REMARK 3 T TENSOR REMARK 3 T11: 2.1478 T22: 2.9162 REMARK 3 T33: 1.6711 T12: -1.6515 REMARK 3 T13: 0.1156 T23: 0.4277 REMARK 3 L TENSOR REMARK 3 L11: 1.4317 L22: 2.3878 REMARK 3 L33: 0.5332 L12: 0.6057 REMARK 3 L13: -0.7409 L23: -0.4823 REMARK 3 S TENSOR REMARK 3 S11: -0.3032 S12: 1.3654 S13: 0.5063 REMARK 3 S21: -0.6339 S22: 0.4742 S23: 0.3679 REMARK 3 S31: 0.0927 S32: -0.4289 S33: 0.1170 REMARK 3 TLS GROUP : 56 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 72 THROUGH 92 ) REMARK 3 ORIGIN FOR THE GROUP (A): -92.6552 46.3956 -30.6804 REMARK 3 T TENSOR REMARK 3 T11: 1.5435 T22: 2.7984 REMARK 3 T33: 1.4493 T12: -1.2257 REMARK 3 T13: 0.0754 T23: -0.1085 REMARK 3 L TENSOR REMARK 3 L11: 2.9144 L22: 2.8322 REMARK 3 L33: 0.7527 L12: 1.7528 REMARK 3 L13: -0.2174 L23: -0.0991 REMARK 3 S TENSOR REMARK 3 S11: -0.5760 S12: 1.0002 S13: 0.4300 REMARK 3 S21: -0.5063 S22: 0.1459 S23: 0.8075 REMARK 3 S31: 0.4855 S32: -0.2009 S33: -0.3260 REMARK 3 TLS GROUP : 57 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 93 THROUGH 149 ) REMARK 3 ORIGIN FOR THE GROUP (A): -90.7024 54.2428 -19.7481 REMARK 3 T TENSOR REMARK 3 T11: 0.4275 T22: 2.5438 REMARK 3 T33: 1.4180 T12: -0.0726 REMARK 3 T13: 0.0270 T23: -0.0386 REMARK 3 L TENSOR REMARK 3 L11: 2.1128 L22: 6.9255 REMARK 3 L33: 3.2217 L12: -0.5334 REMARK 3 L13: -2.2696 L23: -0.9514 REMARK 3 S TENSOR REMARK 3 S11: -0.6300 S12: -1.0057 S13: -0.0974 REMARK 3 S21: -0.7804 S22: 1.3761 S23: 0.6904 REMARK 3 S31: -0.3514 S32: 1.3630 S33: -0.8591 REMARK 3 TLS GROUP : 58 REMARK 3 SELECTION: CHAIN 'D' AND (RESID 150 THROUGH 175 ) REMARK 3 ORIGIN FOR THE GROUP (A): -98.1365 68.1197 -16.2107 REMARK 3 T TENSOR REMARK 3 T11: 0.6836 T22: 1.7069 REMARK 3 T33: 1.9733 T12: -0.2347 REMARK 3 T13: 0.3395 T23: -0.3240 REMARK 3 L TENSOR REMARK 3 L11: 0.3253 L22: 0.7232 REMARK 3 L33: 2.0006 L12: 0.4421 REMARK 3 L13: -0.5352 L23: -1.9093 REMARK 3 S TENSOR REMARK 3 S11: -0.1307 S12: -0.8062 S13: 0.2147 REMARK 3 S21: 0.2743 S22: 0.3640 S23: 0.3573 REMARK 3 S31: -1.5606 S32: 0.5354 S33: -1.3199 REMARK 3 TLS GROUP : 59 REMARK 3 SELECTION: CHAIN 'K' AND (RESID 19 THROUGH 35 ) REMARK 3 ORIGIN FOR THE GROUP (A):-124.4458 57.0988 -2.6780 REMARK 3 T TENSOR REMARK 3 T11: 0.9679 T22: 1.9326 REMARK 3 T33: 0.9388 T12: -0.5504 REMARK 3 T13: 0.0364 T23: 0.2091 REMARK 3 L TENSOR REMARK 3 L11: 8.7772 L22: 3.6296 REMARK 3 L33: 5.7796 L12: -1.1782 REMARK 3 L13: -3.5136 L23: 2.9777 REMARK 3 S TENSOR REMARK 3 S11: 0.3283 S12: -1.8028 S13: 0.0669 REMARK 3 S21: 2.3919 S22: -0.8338 S23: 0.3511 REMARK 3 S31: 0.6362 S32: 0.7132 S33: 0.4552 REMARK 3 TLS GROUP : 60 REMARK 3 SELECTION: CHAIN 'K' AND (RESID 36 THROUGH 58 ) REMARK 3 ORIGIN FOR THE GROUP (A):-114.6799 54.1831 -7.7792 REMARK 3 T TENSOR REMARK 3 T11: 0.6536 T22: 1.1801 REMARK 3 T33: 1.5489 T12: 0.1045 REMARK 3 T13: -0.1419 T23: 0.0669 REMARK 3 L TENSOR REMARK 3 L11: 2.1672 L22: 2.2200 REMARK 3 L33: 5.1608 L12: -0.7698 REMARK 3 L13: 0.3557 L23: 0.7739 REMARK 3 S TENSOR REMARK 3 S11: 0.0518 S12: -1.1254 S13: -1.2739 REMARK 3 S21: 0.5074 S22: -0.2232 S23: -0.2878 REMARK 3 S31: 0.2704 S32: 0.4021 S33: -0.5182 REMARK 3 TLS GROUP : 61 REMARK 3 SELECTION: CHAIN 'K' AND (RESID 59 THROUGH 101 ) REMARK 3 ORIGIN FOR THE GROUP (A):-114.2116 62.6090 -9.8251 REMARK 3 T TENSOR REMARK 3 T11: 0.7416 T22: 1.2660 REMARK 3 T33: 1.2874 T12: -0.1635 REMARK 3 T13: 0.2554 T23: 0.0634 REMARK 3 L TENSOR REMARK 3 L11: 2.4525 L22: 6.9182 REMARK 3 L33: 5.4600 L12: -0.9091 REMARK 3 L13: 1.6758 L23: 1.6886 REMARK 3 S TENSOR REMARK 3 S11: 0.2887 S12: -0.8000 S13: 0.5218 REMARK 3 S21: -0.4668 S22: -0.0310 S23: -0.0679 REMARK 3 S31: -1.2477 S32: 0.8718 S33: -0.1628 REMARK 3 TLS GROUP : 62 REMARK 3 SELECTION: CHAIN 'K' AND (RESID 102 THROUGH 145 ) REMARK 3 ORIGIN FOR THE GROUP (A):-122.8396 58.4965 -10.7410 REMARK 3 T TENSOR REMARK 3 T11: 0.6960 T22: 1.7723 REMARK 3 T33: 1.1339 T12: 0.3737 REMARK 3 T13: 0.2090 T23: 0.2450 REMARK 3 L TENSOR REMARK 3 L11: 6.0211 L22: 2.8609 REMARK 3 L33: 1.9031 L12: 2.8866 REMARK 3 L13: -0.5497 L23: -1.9518 REMARK 3 S TENSOR REMARK 3 S11: 0.0325 S12: 0.3029 S13: 0.4190 REMARK 3 S21: -0.0234 S22: -0.7208 S23: -0.9774 REMARK 3 S31: 0.6685 S32: 2.4352 S33: -0.2016 REMARK 3 TLS GROUP : 63 REMARK 3 SELECTION: CHAIN 'K' AND (RESID 146 THROUGH 214 ) REMARK 3 ORIGIN FOR THE GROUP (A):-150.8990 48.0793 -6.4571 REMARK 3 T TENSOR REMARK 3 T11: 0.7144 T22: 0.9167 REMARK 3 T33: 1.3505 T12: 0.1723 REMARK 3 T13: 0.0213 T23: 0.2277 REMARK 3 L TENSOR REMARK 3 L11: 8.7608 L22: 2.7189 REMARK 3 L33: 4.8620 L12: -0.7676 REMARK 3 L13: -1.9890 L23: 1.3278 REMARK 3 S TENSOR REMARK 3 S11: -0.6270 S12: -0.1855 S13: 0.5027 REMARK 3 S21: 0.6099 S22: 0.5588 S23: 0.4577 REMARK 3 S31: 0.3464 S32: 0.3473 S33: 0.2117 REMARK 3 TLS GROUP : 64 REMARK 3 SELECTION: CHAIN 'K' AND (RESID 215 THROUGH 239 ) REMARK 3 ORIGIN FOR THE GROUP (A):-150.4976 45.9418 2.7619 REMARK 3 T TENSOR REMARK 3 T11: 0.8391 T22: 1.4200 REMARK 3 T33: 1.4087 T12: 0.0971 REMARK 3 T13: 0.3067 T23: 0.2347 REMARK 3 L TENSOR REMARK 3 L11: 2.6244 L22: 4.4637 REMARK 3 L33: 3.3629 L12: 3.2087 REMARK 3 L13: 1.0909 L23: 2.6142 REMARK 3 S TENSOR REMARK 3 S11: 0.0834 S12: -1.2968 S13: 0.5170 REMARK 3 S21: 0.7673 S22: -0.6548 S23: 0.3889 REMARK 3 S31: 1.1922 S32: 0.3891 S33: 0.0603 REMARK 3 TLS GROUP : 65 REMARK 3 SELECTION: CHAIN 'O' AND (RESID 22 THROUGH 53 ) REMARK 3 ORIGIN FOR THE GROUP (A):-124.8888 52.7822 -33.1807 REMARK 3 T TENSOR REMARK 3 T11: 0.8768 T22: 1.5627 REMARK 3 T33: 1.0700 T12: -0.0558 REMARK 3 T13: -0.1406 T23: -0.2888 REMARK 3 L TENSOR REMARK 3 L11: 5.6345 L22: 8.4483 REMARK 3 L33: 6.1311 L12: 2.0390 REMARK 3 L13: 1.6628 L23: -0.4757 REMARK 3 S TENSOR REMARK 3 S11: -0.1227 S12: 1.9687 S13: -1.3651 REMARK 3 S21: -1.4700 S22: 0.3719 S23: -0.0403 REMARK 3 S31: 0.1768 S32: 0.3389 S33: 0.1400 REMARK 3 TLS GROUP : 66 REMARK 3 SELECTION: CHAIN 'O' AND (RESID 54 THROUGH 83 ) REMARK 3 ORIGIN FOR THE GROUP (A):-121.0201 44.2478 -23.6659 REMARK 3 T TENSOR REMARK 3 T11: 0.4594 T22: 0.9156 REMARK 3 T33: 1.9659 T12: -0.2121 REMARK 3 T13: 0.0070 T23: -0.6546 REMARK 3 L TENSOR REMARK 3 L11: 5.1594 L22: 2.7896 REMARK 3 L33: 2.8235 L12: 3.2515 REMARK 3 L13: 0.8869 L23: -0.8033 REMARK 3 S TENSOR REMARK 3 S11: -0.1915 S12: 0.8738 S13: -2.3026 REMARK 3 S21: -0.4864 S22: 0.0911 S23: -1.2094 REMARK 3 S31: 0.7210 S32: 0.3321 S33: -0.4700 REMARK 3 TLS GROUP : 67 REMARK 3 SELECTION: CHAIN 'O' AND (RESID 84 THROUGH 95 ) REMARK 3 ORIGIN FOR THE GROUP (A):-119.8196 49.3547 -35.8214 REMARK 3 T TENSOR REMARK 3 T11: 2.0631 T22: 3.2177 REMARK 3 T33: 0.7666 T12: -0.7199 REMARK 3 T13: 0.0970 T23: -0.5863 REMARK 3 L TENSOR REMARK 3 L11: 1.5620 L22: 1.2154 REMARK 3 L33: 3.0959 L12: -0.0528 REMARK 3 L13: 0.4303 L23: -0.1826 REMARK 3 S TENSOR REMARK 3 S11: -0.5370 S12: 0.6501 S13: 0.0301 REMARK 3 S21: -0.3032 S22: -0.1574 S23: -0.0950 REMARK 3 S31: -0.9899 S32: 0.9391 S33: -0.4257 REMARK 3 TLS GROUP : 68 REMARK 3 SELECTION: CHAIN 'O' AND (RESID 96 THROUGH 170 ) REMARK 3 ORIGIN FOR THE GROUP (A):-143.0105 51.0493 -20.3751 REMARK 3 T TENSOR REMARK 3 T11: 0.7379 T22: 0.9972 REMARK 3 T33: 0.9347 T12: 0.0394 REMARK 3 T13: -0.1606 T23: -0.0146 REMARK 3 L TENSOR REMARK 3 L11: 8.0461 L22: 4.1762 REMARK 3 L33: 3.4102 L12: 2.3843 REMARK 3 L13: -2.6303 L23: 1.2340 REMARK 3 S TENSOR REMARK 3 S11: -0.5708 S12: 1.2346 S13: -0.7070 REMARK 3 S21: -0.7743 S22: 0.3792 S23: 0.5958 REMARK 3 S31: -0.1678 S32: -0.1725 S33: 0.0862 REMARK 3 TLS GROUP : 69 REMARK 3 SELECTION: CHAIN 'O' AND (RESID 171 THROUGH 192 ) REMARK 3 ORIGIN FOR THE GROUP (A):-151.8028 54.1781 -18.6086 REMARK 3 T TENSOR REMARK 3 T11: 1.1516 T22: 1.0324 REMARK 3 T33: 1.1452 T12: -0.2883 REMARK 3 T13: -0.3324 T23: 0.1245 REMARK 3 L TENSOR REMARK 3 L11: 9.6254 L22: 4.5565 REMARK 3 L33: 5.8138 L12: -2.8508 REMARK 3 L13: -2.6714 L23: -0.2709 REMARK 3 S TENSOR REMARK 3 S11: -1.0433 S12: 2.1425 S13: 2.1656 REMARK 3 S21: 2.0386 S22: 0.0296 S23: -1.0292 REMARK 3 S31: -0.7556 S32: -0.2139 S33: 0.6460 REMARK 3 TLS GROUP : 70 REMARK 3 SELECTION: CHAIN 'O' AND (RESID 193 THROUGH 230 ) REMARK 3 ORIGIN FOR THE GROUP (A):-162.2055 55.3249 -16.3676 REMARK 3 T TENSOR REMARK 3 T11: 0.5170 T22: 1.8348 REMARK 3 T33: 1.7937 T12: -0.0740 REMARK 3 T13: 0.0198 T23: 0.4024 REMARK 3 L TENSOR REMARK 3 L11: 3.2979 L22: 4.0475 REMARK 3 L33: 0.6304 L12: -1.0837 REMARK 3 L13: 0.6518 L23: 0.1690 REMARK 3 S TENSOR REMARK 3 S11: 0.8741 S12: 0.9810 S13: 1.1264 REMARK 3 S21: -0.8713 S22: -0.5869 S23: 0.8679 REMARK 3 S31: -0.5737 S32: -0.7356 S33: -0.1664 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : 3 REMARK 3 NCS GROUP : ens_1 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "A" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "B" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "C" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "D" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS GROUP : ens_2 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "H" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "I" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "J" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "K" 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 "L" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "M" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "N" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : chain "O" REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 8ULF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-OCT-23. REMARK 100 THE DEPOSITION ID IS D_1000278266. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 01-APR-21 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 : 22-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : PIXEL REMARK 200 DETECTOR MANUFACTURER : DECTRIS EIGER X 16M REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XSCALE REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 39227 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.200 REMARK 200 RESOLUTION RANGE LOW (A) : 48.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 90.6 REMARK 200 DATA REDUNDANCY : 2.110 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 10.3100 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) : 3.30 REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHASER REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 48.72 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.40 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M SODIUM ACETATE, PH 4.5, AND 15% REMARK 280 PEG 4000, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 291K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: HEXAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, H, L, B, I, M 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: HEXAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, J, N, D, K, O 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 MET A 34 REMARK 465 GLY A 35 REMARK 465 LEU A 36 REMARK 465 ARG A 37 REMARK 465 GLY A 38 REMARK 465 LYS A 39 REMARK 465 SER A 40 REMARK 465 GLY A 41 REMARK 465 SER A 42 REMARK 465 THR A 43 REMARK 465 ALA A 44 REMARK 465 SER A 45 REMARK 465 SER A 46 REMARK 465 SER A 47 REMARK 465 LEU A 48 REMARK 465 GLU A 49 REMARK 465 GLY A 50 REMARK 465 GLY A 51 REMARK 465 SER A 52 REMARK 465 GLU A 53 REMARK 465 GLU A 176 REMARK 465 SER A 177 REMARK 465 LYS A 178 REMARK 465 GLY A 179 REMARK 465 SER A 180 REMARK 465 LEU A 181 REMARK 465 GLU A 182 REMARK 465 GLU A 183 REMARK 465 GLU A 184 REMARK 465 GLU A 185 REMARK 465 ALA A 186 REMARK 465 GLU A 187 REMARK 465 ASP A 188 REMARK 465 GLU A 189 REMARK 465 PHE A 190 REMARK 465 SER A 191 REMARK 465 ASP A 192 REMARK 465 GLU A 193 REMARK 465 LEU A 194 REMARK 465 LEU A 195 REMARK 465 ASP A 196 REMARK 465 LEU A 197 REMARK 465 GLU A 198 REMARK 465 HIS A 199 REMARK 465 HIS A 200 REMARK 465 HIS A 201 REMARK 465 HIS A 202 REMARK 465 HIS A 203 REMARK 465 HIS A 204 REMARK 465 MET H 0 REMARK 465 GLU H 1 REMARK 465 TRP H 2 REMARK 465 SER H 3 REMARK 465 TRP H 4 REMARK 465 ILE H 5 REMARK 465 PHE H 6 REMARK 465 LEU H 7 REMARK 465 PHE H 8 REMARK 465 LEU H 9 REMARK 465 LEU H 10 REMARK 465 SER H 11 REMARK 465 GLY H 12 REMARK 465 THR H 13 REMARK 465 THR H 14 REMARK 465 GLY H 15 REMARK 465 VAL H 16 REMARK 465 HIS H 17 REMARK 465 SER H 18 REMARK 465 MET L 0 REMARK 465 ASP L 1 REMARK 465 PHE L 2 REMARK 465 GLN L 3 REMARK 465 VAL L 4 REMARK 465 GLN L 5 REMARK 465 ILE L 6 REMARK 465 PHE L 7 REMARK 465 SER L 8 REMARK 465 PHE L 9 REMARK 465 LEU L 10 REMARK 465 LEU L 11 REMARK 465 ILE L 12 REMARK 465 SER L 13 REMARK 465 ALA L 14 REMARK 465 SER L 15 REMARK 465 VAL L 16 REMARK 465 ILE L 17 REMARK 465 ILE L 18 REMARK 465 SER L 19 REMARK 465 ARG L 20 REMARK 465 GLY L 21 REMARK 465 ARG L 231 REMARK 465 ASN L 232 REMARK 465 GLU L 233 REMARK 465 CYS L 234 REMARK 465 MET B 34 REMARK 465 GLY B 35 REMARK 465 LEU B 36 REMARK 465 ARG B 37 REMARK 465 GLY B 38 REMARK 465 LYS B 39 REMARK 465 SER B 40 REMARK 465 GLY B 41 REMARK 465 SER B 42 REMARK 465 THR B 43 REMARK 465 ALA B 44 REMARK 465 SER B 45 REMARK 465 SER B 46 REMARK 465 SER B 47 REMARK 465 LEU B 48 REMARK 465 GLU B 49 REMARK 465 GLY B 50 REMARK 465 GLY B 51 REMARK 465 SER B 52 REMARK 465 GLU B 53 REMARK 465 GLU B 176 REMARK 465 SER B 177 REMARK 465 LYS B 178 REMARK 465 GLY B 179 REMARK 465 SER B 180 REMARK 465 LEU B 181 REMARK 465 GLU B 182 REMARK 465 GLU B 183 REMARK 465 GLU B 184 REMARK 465 GLU B 185 REMARK 465 ALA B 186 REMARK 465 GLU B 187 REMARK 465 ASP B 188 REMARK 465 GLU B 189 REMARK 465 PHE B 190 REMARK 465 SER B 191 REMARK 465 ASP B 192 REMARK 465 GLU B 193 REMARK 465 LEU B 194 REMARK 465 LEU B 195 REMARK 465 ASP B 196 REMARK 465 LEU B 197 REMARK 465 GLU B 198 REMARK 465 HIS B 199 REMARK 465 HIS B 200 REMARK 465 HIS B 201 REMARK 465 HIS B 202 REMARK 465 HIS B 203 REMARK 465 HIS B 204 REMARK 465 MET I 0 REMARK 465 GLU I 1 REMARK 465 TRP I 2 REMARK 465 SER I 3 REMARK 465 TRP I 4 REMARK 465 ILE I 5 REMARK 465 PHE I 6 REMARK 465 LEU I 7 REMARK 465 PHE I 8 REMARK 465 LEU I 9 REMARK 465 LEU I 10 REMARK 465 SER I 11 REMARK 465 GLY I 12 REMARK 465 THR I 13 REMARK 465 THR I 14 REMARK 465 GLY I 15 REMARK 465 VAL I 16 REMARK 465 HIS I 17 REMARK 465 SER I 18 REMARK 465 MET M 0 REMARK 465 ASP M 1 REMARK 465 PHE M 2 REMARK 465 GLN M 3 REMARK 465 VAL M 4 REMARK 465 GLN M 5 REMARK 465 ILE M 6 REMARK 465 PHE M 7 REMARK 465 SER M 8 REMARK 465 PHE M 9 REMARK 465 LEU M 10 REMARK 465 LEU M 11 REMARK 465 ILE M 12 REMARK 465 SER M 13 REMARK 465 ALA M 14 REMARK 465 SER M 15 REMARK 465 VAL M 16 REMARK 465 ILE M 17 REMARK 465 ILE M 18 REMARK 465 SER M 19 REMARK 465 ARG M 20 REMARK 465 GLY M 21 REMARK 465 ARG M 231 REMARK 465 ASN M 232 REMARK 465 GLU M 233 REMARK 465 CYS M 234 REMARK 465 MET C 34 REMARK 465 GLY C 35 REMARK 465 LEU C 36 REMARK 465 ARG C 37 REMARK 465 GLY C 38 REMARK 465 LYS C 39 REMARK 465 SER C 40 REMARK 465 GLY C 41 REMARK 465 SER C 42 REMARK 465 THR C 43 REMARK 465 ALA C 44 REMARK 465 SER C 45 REMARK 465 SER C 46 REMARK 465 SER C 47 REMARK 465 LEU C 48 REMARK 465 GLU C 49 REMARK 465 GLY C 50 REMARK 465 GLY C 51 REMARK 465 SER C 52 REMARK 465 GLU C 53 REMARK 465 GLU C 176 REMARK 465 SER C 177 REMARK 465 LYS C 178 REMARK 465 GLY C 179 REMARK 465 SER C 180 REMARK 465 LEU C 181 REMARK 465 GLU C 182 REMARK 465 GLU C 183 REMARK 465 GLU C 184 REMARK 465 GLU C 185 REMARK 465 ALA C 186 REMARK 465 GLU C 187 REMARK 465 ASP C 188 REMARK 465 GLU C 189 REMARK 465 PHE C 190 REMARK 465 SER C 191 REMARK 465 ASP C 192 REMARK 465 GLU C 193 REMARK 465 LEU C 194 REMARK 465 LEU C 195 REMARK 465 ASP C 196 REMARK 465 LEU C 197 REMARK 465 GLU C 198 REMARK 465 HIS C 199 REMARK 465 HIS C 200 REMARK 465 HIS C 201 REMARK 465 HIS C 202 REMARK 465 HIS C 203 REMARK 465 HIS C 204 REMARK 465 MET J 0 REMARK 465 GLU J 1 REMARK 465 TRP J 2 REMARK 465 SER J 3 REMARK 465 TRP J 4 REMARK 465 ILE J 5 REMARK 465 PHE J 6 REMARK 465 LEU J 7 REMARK 465 PHE J 8 REMARK 465 LEU J 9 REMARK 465 LEU J 10 REMARK 465 SER J 11 REMARK 465 GLY J 12 REMARK 465 THR J 13 REMARK 465 THR J 14 REMARK 465 GLY J 15 REMARK 465 VAL J 16 REMARK 465 HIS J 17 REMARK 465 SER J 18 REMARK 465 MET N 0 REMARK 465 ASP N 1 REMARK 465 PHE N 2 REMARK 465 GLN N 3 REMARK 465 VAL N 4 REMARK 465 GLN N 5 REMARK 465 ILE N 6 REMARK 465 PHE N 7 REMARK 465 SER N 8 REMARK 465 PHE N 9 REMARK 465 LEU N 10 REMARK 465 LEU N 11 REMARK 465 ILE N 12 REMARK 465 SER N 13 REMARK 465 ALA N 14 REMARK 465 SER N 15 REMARK 465 VAL N 16 REMARK 465 ILE N 17 REMARK 465 ILE N 18 REMARK 465 SER N 19 REMARK 465 ARG N 20 REMARK 465 GLY N 21 REMARK 465 ARG N 231 REMARK 465 ASN N 232 REMARK 465 GLU N 233 REMARK 465 CYS N 234 REMARK 465 MET D 34 REMARK 465 GLY D 35 REMARK 465 LEU D 36 REMARK 465 ARG D 37 REMARK 465 GLY D 38 REMARK 465 LYS D 39 REMARK 465 SER D 40 REMARK 465 GLY D 41 REMARK 465 SER D 42 REMARK 465 THR D 43 REMARK 465 ALA D 44 REMARK 465 SER D 45 REMARK 465 SER D 46 REMARK 465 SER D 47 REMARK 465 LEU D 48 REMARK 465 GLU D 49 REMARK 465 GLY D 50 REMARK 465 GLY D 51 REMARK 465 SER D 52 REMARK 465 GLU D 53 REMARK 465 GLU D 176 REMARK 465 SER D 177 REMARK 465 LYS D 178 REMARK 465 GLY D 179 REMARK 465 SER D 180 REMARK 465 LEU D 181 REMARK 465 GLU D 182 REMARK 465 GLU D 183 REMARK 465 GLU D 184 REMARK 465 GLU D 185 REMARK 465 ALA D 186 REMARK 465 GLU D 187 REMARK 465 ASP D 188 REMARK 465 GLU D 189 REMARK 465 PHE D 190 REMARK 465 SER D 191 REMARK 465 ASP D 192 REMARK 465 GLU D 193 REMARK 465 LEU D 194 REMARK 465 LEU D 195 REMARK 465 ASP D 196 REMARK 465 LEU D 197 REMARK 465 GLU D 198 REMARK 465 HIS D 199 REMARK 465 HIS D 200 REMARK 465 HIS D 201 REMARK 465 HIS D 202 REMARK 465 HIS D 203 REMARK 465 HIS D 204 REMARK 465 MET K 0 REMARK 465 GLU K 1 REMARK 465 TRP K 2 REMARK 465 SER K 3 REMARK 465 TRP K 4 REMARK 465 ILE K 5 REMARK 465 PHE K 6 REMARK 465 LEU K 7 REMARK 465 PHE K 8 REMARK 465 LEU K 9 REMARK 465 LEU K 10 REMARK 465 SER K 11 REMARK 465 GLY K 12 REMARK 465 THR K 13 REMARK 465 THR K 14 REMARK 465 GLY K 15 REMARK 465 VAL K 16 REMARK 465 HIS K 17 REMARK 465 SER K 18 REMARK 465 MET O 0 REMARK 465 ASP O 1 REMARK 465 PHE O 2 REMARK 465 GLN O 3 REMARK 465 VAL O 4 REMARK 465 GLN O 5 REMARK 465 ILE O 6 REMARK 465 PHE O 7 REMARK 465 SER O 8 REMARK 465 PHE O 9 REMARK 465 LEU O 10 REMARK 465 LEU O 11 REMARK 465 ILE O 12 REMARK 465 SER O 13 REMARK 465 ALA O 14 REMARK 465 SER O 15 REMARK 465 VAL O 16 REMARK 465 ILE O 17 REMARK 465 ILE O 18 REMARK 465 SER O 19 REMARK 465 ARG O 20 REMARK 465 GLY O 21 REMARK 465 ARG O 231 REMARK 465 ASN O 232 REMARK 465 GLU O 233 REMARK 465 CYS O 234 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 ALA L 120 CB REMARK 470 ALA M 120 CB REMARK 470 ALA N 120 CB REMARK 470 ALA O 120 CB 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 D 81 H ASN D 85 1.52 REMARK 500 O ASP A 81 H ASN A 85 1.52 REMARK 500 O ILE H 66 H ASN H 79 1.52 REMARK 500 O THR K 213 H GLU K 217 1.52 REMARK 500 O THR H 213 H GLU H 217 1.52 REMARK 500 O THR K 87 H HIS K 100 1.56 REMARK 500 O ILE K 66 H ASN K 79 1.56 REMARK 500 HD1 HIS M 54 OE1 GLN M 109 1.57 REMARK 500 HZ2 LYS B 166 OD2 ASP I 70 1.57 REMARK 500 O ASP B 81 H ASN B 85 1.57 REMARK 500 O GLU B 129 H ALA B 133 1.58 REMARK 500 O SER N 136 H PHE N 155 1.58 REMARK 500 O SER M 136 H PHE M 155 1.58 REMARK 500 O TYR O 206 HH TYR O 212 1.59 REMARK 500 O THR H 87 H HIS H 100 1.59 REMARK 500 O GLU D 86 H SER D 90 1.60 REMARK 500 OG SER N 221 O SER N 223 2.01 REMARK 500 O ILE M 170 OG SER M 173 2.03 REMARK 500 O ILE L 170 OG SER L 173 2.06 REMARK 500 OD1 ASP O 190 OG1 THR O 192 2.12 REMARK 500 O ILE O 170 OG SER O 173 2.13 REMARK 500 NH2 ARG C 57 OE1 GLU C 86 2.15 REMARK 500 OD1 ASP L 190 OG1 THR L 192 2.16 REMARK 500 NZ LYS K 85 OD2 ASP K 108 2.18 REMARK 500 NZ LYS H 85 O SER H 103 2.18 REMARK 500 O LYS A 122 NZ LYS A 166 2.19 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 GLU A 68 -3.21 78.69 REMARK 500 PRO A 138 153.36 -47.69 REMARK 500 ILE H 66 -62.36 -103.58 REMARK 500 ALA H 110 -168.96 -169.93 REMARK 500 PRO H 173 -169.77 -72.31 REMARK 500 THR H 218 109.21 -59.63 REMARK 500 THR L 71 -64.34 66.97 REMARK 500 PRO L 161 -165.13 -72.64 REMARK 500 ARG L 175 113.18 -161.78 REMARK 500 THR L 220 33.09 -90.31 REMARK 500 GLU B 68 -3.58 79.04 REMARK 500 SER B 69 51.87 39.85 REMARK 500 PRO B 138 153.12 -49.21 REMARK 500 ILE I 66 -61.76 -104.58 REMARK 500 ALA I 110 -168.71 -169.11 REMARK 500 THR I 158 35.77 -84.77 REMARK 500 ASN I 159 157.15 -45.57 REMARK 500 THR I 218 109.62 -59.71 REMARK 500 THR M 71 -63.85 67.30 REMARK 500 SER M 87 43.31 -147.16 REMARK 500 PRO M 161 -165.03 -71.81 REMARK 500 ARG M 175 111.84 -160.77 REMARK 500 THR M 217 60.53 -100.11 REMARK 500 PHE M 229 -168.94 -169.20 REMARK 500 GLU C 68 -3.33 79.08 REMARK 500 SER C 69 51.92 39.90 REMARK 500 PRO C 138 152.96 -48.98 REMARK 500 ILE J 66 -61.93 -104.56 REMARK 500 ALA J 110 -168.59 -169.13 REMARK 500 THR J 218 109.75 -59.62 REMARK 500 THR N 71 -64.58 67.13 REMARK 500 PRO N 161 -164.52 -72.01 REMARK 500 ARG N 175 112.31 -161.10 REMARK 500 PHE N 229 -168.51 -169.47 REMARK 500 GLU D 68 -3.22 78.60 REMARK 500 PRO D 138 153.25 -48.87 REMARK 500 ILE K 66 -62.19 -103.51 REMARK 500 ALA K 110 -168.80 -170.12 REMARK 500 PRO K 173 -169.80 -72.01 REMARK 500 THR K 218 109.33 -59.48 REMARK 500 THR O 71 -64.79 66.72 REMARK 500 TRP O 111 44.41 -142.24 REMARK 500 PRO O 161 -164.77 -72.71 REMARK 500 ARG O 175 113.59 -161.51 REMARK 500 THR O 220 28.28 44.01 REMARK 500 PHE O 229 -169.07 -169.71 REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 NA A 301 NA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASN A 158 OD1 REMARK 620 2 GLU A 161 OE1 85.1 REMARK 620 3 GLU A 161 OE2 62.2 45.0 REMARK 620 4 ILE A 168 O 124.0 77.1 68.0 REMARK 620 5 ASP A 170 OD1 62.3 135.6 91.4 96.0 REMARK 620 N 1 2 3 4 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 NA B 301 NA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASN B 158 OD1 REMARK 620 2 GLU B 161 OE1 76.8 REMARK 620 3 GLU B 161 OE2 98.9 60.2 REMARK 620 4 ILE B 168 O 138.3 74.7 92.8 REMARK 620 5 ASP B 170 OD1 62.9 114.5 161.5 103.0 REMARK 620 N 1 2 3 4 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 NA C 301 NA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASN C 158 OD1 REMARK 620 2 GLU C 161 OE1 85.8 REMARK 620 3 GLU C 161 OE2 95.5 61.2 REMARK 620 4 ILE C 168 O 145.9 70.7 94.4 REMARK 620 5 ASP C 170 OD1 64.8 119.9 159.4 105.4 REMARK 620 N 1 2 3 4 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 NA D 301 NA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASN D 158 OD1 REMARK 620 2 GLU D 161 OE1 81.6 REMARK 620 3 ILE D 168 O 138.0 93.0 REMARK 620 4 ASP D 170 OD1 60.1 132.7 97.7 REMARK 620 N 1 2 3 DBREF 8ULF A 36 196 UNP Q53UB7 Q53UB7_PLAVI 36 196 DBREF 8ULF H 0 239 PDB 8ULF 8ULF 0 239 DBREF 8ULF L 0 234 PDB 8ULF 8ULF 0 234 DBREF 8ULF B 36 196 UNP Q53UB7 Q53UB7_PLAVI 36 196 DBREF 8ULF I 0 239 PDB 8ULF 8ULF 0 239 DBREF 8ULF M 0 234 PDB 8ULF 8ULF 0 234 DBREF 8ULF C 36 196 UNP Q53UB7 Q53UB7_PLAVI 36 196 DBREF 8ULF J 0 239 PDB 8ULF 8ULF 0 239 DBREF 8ULF N 0 234 PDB 8ULF 8ULF 0 234 DBREF 8ULF D 36 196 UNP Q53UB7 Q53UB7_PLAVI 36 196 DBREF 8ULF K 0 239 PDB 8ULF 8ULF 0 239 DBREF 8ULF O 0 234 PDB 8ULF 8ULF 0 234 SEQADV 8ULF MET A 34 UNP Q53UB7 INITIATING METHIONINE SEQADV 8ULF GLY A 35 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF LEU A 197 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF GLU A 198 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS A 199 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS A 200 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS A 201 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS A 202 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS A 203 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS A 204 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF MET B 34 UNP Q53UB7 INITIATING METHIONINE SEQADV 8ULF GLY B 35 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF LEU B 197 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF GLU B 198 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS B 199 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS B 200 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS B 201 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS B 202 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS B 203 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS B 204 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF MET C 34 UNP Q53UB7 INITIATING METHIONINE SEQADV 8ULF GLY C 35 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF LEU C 197 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF GLU C 198 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS C 199 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS C 200 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS C 201 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS C 202 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS C 203 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS C 204 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF MET D 34 UNP Q53UB7 INITIATING METHIONINE SEQADV 8ULF GLY D 35 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF LEU D 197 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF GLU D 198 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS D 199 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS D 200 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS D 201 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS D 202 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS D 203 UNP Q53UB7 EXPRESSION TAG SEQADV 8ULF HIS D 204 UNP Q53UB7 EXPRESSION TAG SEQRES 1 A 171 MET GLY LEU ARG GLY LYS SER GLY SER THR ALA SER SER SEQRES 2 A 171 SER LEU GLU GLY GLY SER GLU PHE SER GLU ARG ILE GLY SEQRES 3 A 171 ASN SER LEU SER SER PHE LEU SER GLU SER ALA SER LEU SEQRES 4 A 171 GLU VAL ILE GLY ASN GLU LEU ALA ASP ASN ILE ALA ASN SEQRES 5 A 171 GLU ILE VAL SER SER LEU GLN LYS ASP SER ALA SER PHE SEQRES 6 A 171 LEU GLN SER GLY PHE ASP VAL LYS THR GLN LEU LYS ALA SEQRES 7 A 171 THR ALA LYS LYS VAL LEU VAL GLU ALA LEU LYS ALA ALA SEQRES 8 A 171 LEU GLU PRO THR GLU LYS ILE VAL ALA SER THR ILE LYS SEQRES 9 A 171 PRO PRO ARG VAL SER GLU ASP ALA TYR PHE LEU LEU GLY SEQRES 10 A 171 PRO VAL VAL LYS THR LEU PHE ASN LYS VAL GLU ASP VAL SEQRES 11 A 171 LEU HIS LYS PRO ILE PRO ASP THR ILE TRP GLU TYR GLU SEQRES 12 A 171 SER LYS GLY SER LEU GLU GLU GLU GLU ALA GLU ASP GLU SEQRES 13 A 171 PHE SER ASP GLU LEU LEU ASP LEU GLU HIS HIS HIS HIS SEQRES 14 A 171 HIS HIS SEQRES 1 H 240 MET GLU TRP SER TRP ILE PHE LEU PHE LEU LEU SER GLY SEQRES 2 H 240 THR THR GLY VAL HIS SER GLU ILE GLN LEU GLN GLN SER SEQRES 3 H 240 GLY PRO GLU LEU VAL LYS PRO GLY ALA SER VAL LYS VAL SEQRES 4 H 240 SER CYS LYS ALA SER GLY TYR SER PHE THR ASP TYR ASN SEQRES 5 H 240 MET TYR TRP VAL LYS GLN SER HIS GLY LYS SER LEU GLU SEQRES 6 H 240 TRP ILE GLY TYR ILE ASP PRO TYR ASN GLY GLY THR ARG SEQRES 7 H 240 TYR ASN GLN LYS PHE ARG ASP LYS ALA THR LEU THR VAL SEQRES 8 H 240 ASP LYS SER SER SER THR ALA PHE MET HIS LEU ASN SER SEQRES 9 H 240 LEU THR SER GLU ASP SER ALA VAL TYR TYR CYS ALA ARG SEQRES 10 H 240 GLY TYR TYR TYR GLY ASN PRO LEU HIS PHE ASP VAL TRP SEQRES 11 H 240 GLY ALA GLY THR THR VAL THR VAL SER SER ALA LYS THR SEQRES 12 H 240 THR PRO PRO SER VAL TYR PRO LEU ALA PRO GLY SER ALA SEQRES 13 H 240 ALA GLN THR ASN SER MET VAL THR LEU GLY CYS LEU VAL SEQRES 14 H 240 LYS GLY TYR PHE PRO GLU PRO VAL THR VAL THR TRP ASN SEQRES 15 H 240 SER GLY SER LEU SER SER GLY VAL HIS THR PHE PRO ALA SEQRES 16 H 240 VAL LEU GLN SER ASP LEU TYR THR LEU SER SER SER VAL SEQRES 17 H 240 THR VAL PRO SER SER THR TRP PRO SER GLU THR VAL THR SEQRES 18 H 240 CYS ASN VAL ALA HIS PRO ALA SER SER THR LYS VAL ASP SEQRES 19 H 240 LYS LYS ILE VAL PRO ARG SEQRES 1 L 235 MET ASP PHE GLN VAL GLN ILE PHE SER PHE LEU LEU ILE SEQRES 2 L 235 SER ALA SER VAL ILE ILE SER ARG GLY GLN ILE VAL LEU SEQRES 3 L 235 THR GLN SER PRO ALA ILE MET SER ALA SER PRO GLY GLU SEQRES 4 L 235 LYS VAL THR MET THR CYS SER ALA SER SER SER VAL SER SEQRES 5 L 235 TYR ILE HIS TRP TYR GLN GLN LYS SER GLY THR SER PRO SEQRES 6 L 235 LYS ARG TRP ILE TYR ASP THR SER LYS LEU ALA SER GLY SEQRES 7 L 235 VAL PRO ALA ARG PHE SER GLY SER GLY SER GLY THR SER SEQRES 8 L 235 TYR SER LEU THR ILE SER SER MET GLU ALA GLU ASP ALA SEQRES 9 L 235 ALA THR TYR TYR CYS GLN GLN TRP ILE SER TYR PRO ALA SEQRES 10 L 235 THR PHE GLY ALA GLY THR LYS LEU GLU LEU LYS ARG ALA SEQRES 11 L 235 ASP ALA ALA PRO THR VAL SER ILE PHE PRO PRO SER SER SEQRES 12 L 235 GLU GLN LEU THR SER GLY GLY ALA SER VAL VAL CYS PHE SEQRES 13 L 235 LEU ASN ASN PHE TYR PRO LYS ASP ILE ASN VAL LYS TRP SEQRES 14 L 235 LYS ILE ASP GLY SER GLU ARG GLN ASN GLY VAL LEU ASN SEQRES 15 L 235 SER TRP THR ASP GLN ASP SER LYS ASP SER THR TYR SER SEQRES 16 L 235 MET SER SER THR LEU THR LEU THR LYS ASP GLU TYR GLU SEQRES 17 L 235 ARG HIS ASN SER TYR THR CYS GLU ALA THR HIS LYS THR SEQRES 18 L 235 SER THR SER PRO ILE VAL LYS SER PHE ASN ARG ASN GLU SEQRES 19 L 235 CYS SEQRES 1 B 171 MET GLY LEU ARG GLY LYS SER GLY SER THR ALA SER SER SEQRES 2 B 171 SER LEU GLU GLY GLY SER GLU PHE SER GLU ARG ILE GLY SEQRES 3 B 171 ASN SER LEU SER SER PHE LEU SER GLU SER ALA SER LEU SEQRES 4 B 171 GLU VAL ILE GLY ASN GLU LEU ALA ASP ASN ILE ALA ASN SEQRES 5 B 171 GLU ILE VAL SER SER LEU GLN LYS ASP SER ALA SER PHE SEQRES 6 B 171 LEU GLN SER GLY PHE ASP VAL LYS THR GLN LEU LYS ALA SEQRES 7 B 171 THR ALA LYS LYS VAL LEU VAL GLU ALA LEU LYS ALA ALA SEQRES 8 B 171 LEU GLU PRO THR GLU LYS ILE VAL ALA SER THR ILE LYS SEQRES 9 B 171 PRO PRO ARG VAL SER GLU ASP ALA TYR PHE LEU LEU GLY SEQRES 10 B 171 PRO VAL VAL LYS THR LEU PHE ASN LYS VAL GLU ASP VAL SEQRES 11 B 171 LEU HIS LYS PRO ILE PRO ASP THR ILE TRP GLU TYR GLU SEQRES 12 B 171 SER LYS GLY SER LEU GLU GLU GLU GLU ALA GLU ASP GLU SEQRES 13 B 171 PHE SER ASP GLU LEU LEU ASP LEU GLU HIS HIS HIS HIS SEQRES 14 B 171 HIS HIS SEQRES 1 I 240 MET GLU TRP SER TRP ILE PHE LEU PHE LEU LEU SER GLY SEQRES 2 I 240 THR THR GLY VAL HIS SER GLU ILE GLN LEU GLN GLN SER SEQRES 3 I 240 GLY PRO GLU LEU VAL LYS PRO GLY ALA SER VAL LYS VAL SEQRES 4 I 240 SER CYS LYS ALA SER GLY TYR SER PHE THR ASP TYR ASN SEQRES 5 I 240 MET TYR TRP VAL LYS GLN SER HIS GLY LYS SER LEU GLU SEQRES 6 I 240 TRP ILE GLY TYR ILE ASP PRO TYR ASN GLY GLY THR ARG SEQRES 7 I 240 TYR ASN GLN LYS PHE ARG ASP LYS ALA THR LEU THR VAL SEQRES 8 I 240 ASP LYS SER SER SER THR ALA PHE MET HIS LEU ASN SER SEQRES 9 I 240 LEU THR SER GLU ASP SER ALA VAL TYR TYR CYS ALA ARG SEQRES 10 I 240 GLY TYR TYR TYR GLY ASN PRO LEU HIS PHE ASP VAL TRP SEQRES 11 I 240 GLY ALA GLY THR THR VAL THR VAL SER SER ALA LYS THR SEQRES 12 I 240 THR PRO PRO SER VAL TYR PRO LEU ALA PRO GLY SER ALA SEQRES 13 I 240 ALA GLN THR ASN SER MET VAL THR LEU GLY CYS LEU VAL SEQRES 14 I 240 LYS GLY TYR PHE PRO GLU PRO VAL THR VAL THR TRP ASN SEQRES 15 I 240 SER GLY SER LEU SER SER GLY VAL HIS THR PHE PRO ALA SEQRES 16 I 240 VAL LEU GLN SER ASP LEU TYR THR LEU SER SER SER VAL SEQRES 17 I 240 THR VAL PRO SER SER THR TRP PRO SER GLU THR VAL THR SEQRES 18 I 240 CYS ASN VAL ALA HIS PRO ALA SER SER THR LYS VAL ASP SEQRES 19 I 240 LYS LYS ILE VAL PRO ARG SEQRES 1 M 235 MET ASP PHE GLN VAL GLN ILE PHE SER PHE LEU LEU ILE SEQRES 2 M 235 SER ALA SER VAL ILE ILE SER ARG GLY GLN ILE VAL LEU SEQRES 3 M 235 THR GLN SER PRO ALA ILE MET SER ALA SER PRO GLY GLU SEQRES 4 M 235 LYS VAL THR MET THR CYS SER ALA SER SER SER VAL SER SEQRES 5 M 235 TYR ILE HIS TRP TYR GLN GLN LYS SER GLY THR SER PRO SEQRES 6 M 235 LYS ARG TRP ILE TYR ASP THR SER LYS LEU ALA SER GLY SEQRES 7 M 235 VAL PRO ALA ARG PHE SER GLY SER GLY SER GLY THR SER SEQRES 8 M 235 TYR SER LEU THR ILE SER SER MET GLU ALA GLU ASP ALA SEQRES 9 M 235 ALA THR TYR TYR CYS GLN GLN TRP ILE SER TYR PRO ALA SEQRES 10 M 235 THR PHE GLY ALA GLY THR LYS LEU GLU LEU LYS ARG ALA SEQRES 11 M 235 ASP ALA ALA PRO THR VAL SER ILE PHE PRO PRO SER SER SEQRES 12 M 235 GLU GLN LEU THR SER GLY GLY ALA SER VAL VAL CYS PHE SEQRES 13 M 235 LEU ASN ASN PHE TYR PRO LYS ASP ILE ASN VAL LYS TRP SEQRES 14 M 235 LYS ILE ASP GLY SER GLU ARG GLN ASN GLY VAL LEU ASN SEQRES 15 M 235 SER TRP THR ASP GLN ASP SER LYS ASP SER THR TYR SER SEQRES 16 M 235 MET SER SER THR LEU THR LEU THR LYS ASP GLU TYR GLU SEQRES 17 M 235 ARG HIS ASN SER TYR THR CYS GLU ALA THR HIS LYS THR SEQRES 18 M 235 SER THR SER PRO ILE VAL LYS SER PHE ASN ARG ASN GLU SEQRES 19 M 235 CYS SEQRES 1 C 171 MET GLY LEU ARG GLY LYS SER GLY SER THR ALA SER SER SEQRES 2 C 171 SER LEU GLU GLY GLY SER GLU PHE SER GLU ARG ILE GLY SEQRES 3 C 171 ASN SER LEU SER SER PHE LEU SER GLU SER ALA SER LEU SEQRES 4 C 171 GLU VAL ILE GLY ASN GLU LEU ALA ASP ASN ILE ALA ASN SEQRES 5 C 171 GLU ILE VAL SER SER LEU GLN LYS ASP SER ALA SER PHE SEQRES 6 C 171 LEU GLN SER GLY PHE ASP VAL LYS THR GLN LEU LYS ALA SEQRES 7 C 171 THR ALA LYS LYS VAL LEU VAL GLU ALA LEU LYS ALA ALA SEQRES 8 C 171 LEU GLU PRO THR GLU LYS ILE VAL ALA SER THR ILE LYS SEQRES 9 C 171 PRO PRO ARG VAL SER GLU ASP ALA TYR PHE LEU LEU GLY SEQRES 10 C 171 PRO VAL VAL LYS THR LEU PHE ASN LYS VAL GLU ASP VAL SEQRES 11 C 171 LEU HIS LYS PRO ILE PRO ASP THR ILE TRP GLU TYR GLU SEQRES 12 C 171 SER LYS GLY SER LEU GLU GLU GLU GLU ALA GLU ASP GLU SEQRES 13 C 171 PHE SER ASP GLU LEU LEU ASP LEU GLU HIS HIS HIS HIS SEQRES 14 C 171 HIS HIS SEQRES 1 J 240 MET GLU TRP SER TRP ILE PHE LEU PHE LEU LEU SER GLY SEQRES 2 J 240 THR THR GLY VAL HIS SER GLU ILE GLN LEU GLN GLN SER SEQRES 3 J 240 GLY PRO GLU LEU VAL LYS PRO GLY ALA SER VAL LYS VAL SEQRES 4 J 240 SER CYS LYS ALA SER GLY TYR SER PHE THR ASP TYR ASN SEQRES 5 J 240 MET TYR TRP VAL LYS GLN SER HIS GLY LYS SER LEU GLU SEQRES 6 J 240 TRP ILE GLY TYR ILE ASP PRO TYR ASN GLY GLY THR ARG SEQRES 7 J 240 TYR ASN GLN LYS PHE ARG ASP LYS ALA THR LEU THR VAL SEQRES 8 J 240 ASP LYS SER SER SER THR ALA PHE MET HIS LEU ASN SER SEQRES 9 J 240 LEU THR SER GLU ASP SER ALA VAL TYR TYR CYS ALA ARG SEQRES 10 J 240 GLY TYR TYR TYR GLY ASN PRO LEU HIS PHE ASP VAL TRP SEQRES 11 J 240 GLY ALA GLY THR THR VAL THR VAL SER SER ALA LYS THR SEQRES 12 J 240 THR PRO PRO SER VAL TYR PRO LEU ALA PRO GLY SER ALA SEQRES 13 J 240 ALA GLN THR ASN SER MET VAL THR LEU GLY CYS LEU VAL SEQRES 14 J 240 LYS GLY TYR PHE PRO GLU PRO VAL THR VAL THR TRP ASN SEQRES 15 J 240 SER GLY SER LEU SER SER GLY VAL HIS THR PHE PRO ALA SEQRES 16 J 240 VAL LEU GLN SER ASP LEU TYR THR LEU SER SER SER VAL SEQRES 17 J 240 THR VAL PRO SER SER THR TRP PRO SER GLU THR VAL THR SEQRES 18 J 240 CYS ASN VAL ALA HIS PRO ALA SER SER THR LYS VAL ASP SEQRES 19 J 240 LYS LYS ILE VAL PRO ARG SEQRES 1 N 235 MET ASP PHE GLN VAL GLN ILE PHE SER PHE LEU LEU ILE SEQRES 2 N 235 SER ALA SER VAL ILE ILE SER ARG GLY GLN ILE VAL LEU SEQRES 3 N 235 THR GLN SER PRO ALA ILE MET SER ALA SER PRO GLY GLU SEQRES 4 N 235 LYS VAL THR MET THR CYS SER ALA SER SER SER VAL SER SEQRES 5 N 235 TYR ILE HIS TRP TYR GLN GLN LYS SER GLY THR SER PRO SEQRES 6 N 235 LYS ARG TRP ILE TYR ASP THR SER LYS LEU ALA SER GLY SEQRES 7 N 235 VAL PRO ALA ARG PHE SER GLY SER GLY SER GLY THR SER SEQRES 8 N 235 TYR SER LEU THR ILE SER SER MET GLU ALA GLU ASP ALA SEQRES 9 N 235 ALA THR TYR TYR CYS GLN GLN TRP ILE SER TYR PRO ALA SEQRES 10 N 235 THR PHE GLY ALA GLY THR LYS LEU GLU LEU LYS ARG ALA SEQRES 11 N 235 ASP ALA ALA PRO THR VAL SER ILE PHE PRO PRO SER SER SEQRES 12 N 235 GLU GLN LEU THR SER GLY GLY ALA SER VAL VAL CYS PHE SEQRES 13 N 235 LEU ASN ASN PHE TYR PRO LYS ASP ILE ASN VAL LYS TRP SEQRES 14 N 235 LYS ILE ASP GLY SER GLU ARG GLN ASN GLY VAL LEU ASN SEQRES 15 N 235 SER TRP THR ASP GLN ASP SER LYS ASP SER THR TYR SER SEQRES 16 N 235 MET SER SER THR LEU THR LEU THR LYS ASP GLU TYR GLU SEQRES 17 N 235 ARG HIS ASN SER TYR THR CYS GLU ALA THR HIS LYS THR SEQRES 18 N 235 SER THR SER PRO ILE VAL LYS SER PHE ASN ARG ASN GLU SEQRES 19 N 235 CYS SEQRES 1 D 171 MET GLY LEU ARG GLY LYS SER GLY SER THR ALA SER SER SEQRES 2 D 171 SER LEU GLU GLY GLY SER GLU PHE SER GLU ARG ILE GLY SEQRES 3 D 171 ASN SER LEU SER SER PHE LEU SER GLU SER ALA SER LEU SEQRES 4 D 171 GLU VAL ILE GLY ASN GLU LEU ALA ASP ASN ILE ALA ASN SEQRES 5 D 171 GLU ILE VAL SER SER LEU GLN LYS ASP SER ALA SER PHE SEQRES 6 D 171 LEU GLN SER GLY PHE ASP VAL LYS THR GLN LEU LYS ALA SEQRES 7 D 171 THR ALA LYS LYS VAL LEU VAL GLU ALA LEU LYS ALA ALA SEQRES 8 D 171 LEU GLU PRO THR GLU LYS ILE VAL ALA SER THR ILE LYS SEQRES 9 D 171 PRO PRO ARG VAL SER GLU ASP ALA TYR PHE LEU LEU GLY SEQRES 10 D 171 PRO VAL VAL LYS THR LEU PHE ASN LYS VAL GLU ASP VAL SEQRES 11 D 171 LEU HIS LYS PRO ILE PRO ASP THR ILE TRP GLU TYR GLU SEQRES 12 D 171 SER LYS GLY SER LEU GLU GLU GLU GLU ALA GLU ASP GLU SEQRES 13 D 171 PHE SER ASP GLU LEU LEU ASP LEU GLU HIS HIS HIS HIS SEQRES 14 D 171 HIS HIS SEQRES 1 K 240 MET GLU TRP SER TRP ILE PHE LEU PHE LEU LEU SER GLY SEQRES 2 K 240 THR THR GLY VAL HIS SER GLU ILE GLN LEU GLN GLN SER SEQRES 3 K 240 GLY PRO GLU LEU VAL LYS PRO GLY ALA SER VAL LYS VAL SEQRES 4 K 240 SER CYS LYS ALA SER GLY TYR SER PHE THR ASP TYR ASN SEQRES 5 K 240 MET TYR TRP VAL LYS GLN SER HIS GLY LYS SER LEU GLU SEQRES 6 K 240 TRP ILE GLY TYR ILE ASP PRO TYR ASN GLY GLY THR ARG SEQRES 7 K 240 TYR ASN GLN LYS PHE ARG ASP LYS ALA THR LEU THR VAL SEQRES 8 K 240 ASP LYS SER SER SER THR ALA PHE MET HIS LEU ASN SER SEQRES 9 K 240 LEU THR SER GLU ASP SER ALA VAL TYR TYR CYS ALA ARG SEQRES 10 K 240 GLY TYR TYR TYR GLY ASN PRO LEU HIS PHE ASP VAL TRP SEQRES 11 K 240 GLY ALA GLY THR THR VAL THR VAL SER SER ALA LYS THR SEQRES 12 K 240 THR PRO PRO SER VAL TYR PRO LEU ALA PRO GLY SER ALA SEQRES 13 K 240 ALA GLN THR ASN SER MET VAL THR LEU GLY CYS LEU VAL SEQRES 14 K 240 LYS GLY TYR PHE PRO GLU PRO VAL THR VAL THR TRP ASN SEQRES 15 K 240 SER GLY SER LEU SER SER GLY VAL HIS THR PHE PRO ALA SEQRES 16 K 240 VAL LEU GLN SER ASP LEU TYR THR LEU SER SER SER VAL SEQRES 17 K 240 THR VAL PRO SER SER THR TRP PRO SER GLU THR VAL THR SEQRES 18 K 240 CYS ASN VAL ALA HIS PRO ALA SER SER THR LYS VAL ASP SEQRES 19 K 240 LYS LYS ILE VAL PRO ARG SEQRES 1 O 235 MET ASP PHE GLN VAL GLN ILE PHE SER PHE LEU LEU ILE SEQRES 2 O 235 SER ALA SER VAL ILE ILE SER ARG GLY GLN ILE VAL LEU SEQRES 3 O 235 THR GLN SER PRO ALA ILE MET SER ALA SER PRO GLY GLU SEQRES 4 O 235 LYS VAL THR MET THR CYS SER ALA SER SER SER VAL SER SEQRES 5 O 235 TYR ILE HIS TRP TYR GLN GLN LYS SER GLY THR SER PRO SEQRES 6 O 235 LYS ARG TRP ILE TYR ASP THR SER LYS LEU ALA SER GLY SEQRES 7 O 235 VAL PRO ALA ARG PHE SER GLY SER GLY SER GLY THR SER SEQRES 8 O 235 TYR SER LEU THR ILE SER SER MET GLU ALA GLU ASP ALA SEQRES 9 O 235 ALA THR TYR TYR CYS GLN GLN TRP ILE SER TYR PRO ALA SEQRES 10 O 235 THR PHE GLY ALA GLY THR LYS LEU GLU LEU LYS ARG ALA SEQRES 11 O 235 ASP ALA ALA PRO THR VAL SER ILE PHE PRO PRO SER SER SEQRES 12 O 235 GLU GLN LEU THR SER GLY GLY ALA SER VAL VAL CYS PHE SEQRES 13 O 235 LEU ASN ASN PHE TYR PRO LYS ASP ILE ASN VAL LYS TRP SEQRES 14 O 235 LYS ILE ASP GLY SER GLU ARG GLN ASN GLY VAL LEU ASN SEQRES 15 O 235 SER TRP THR ASP GLN ASP SER LYS ASP SER THR TYR SER SEQRES 16 O 235 MET SER SER THR LEU THR LEU THR LYS ASP GLU TYR GLU SEQRES 17 O 235 ARG HIS ASN SER TYR THR CYS GLU ALA THR HIS LYS THR SEQRES 18 O 235 SER THR SER PRO ILE VAL LYS SER PHE ASN ARG ASN GLU SEQRES 19 O 235 CYS HET NA A 301 1 HET NA B 301 1 HET NA C 301 1 HET NA D 301 1 HETNAM NA SODIUM ION FORMUL 13 NA 4(NA 1+) HELIX 1 AA1 PHE A 54 SER A 64 1 11 HELIX 2 AA2 PHE A 65 ALA A 70 5 6 HELIX 3 AA3 SER A 71 SER A 95 1 25 HELIX 4 AA4 SER A 95 GLN A 100 1 6 HELIX 5 AA5 GLY A 102 ALA A 124 1 23 HELIX 6 AA6 ALA A 124 LYS A 137 1 14 HELIX 7 AA7 SER A 142 LEU A 164 1 23 HELIX 8 AA8 GLN H 80 ARG H 83 5 4 HELIX 9 AA9 LYS H 92 SER H 94 5 3 HELIX 10 AB1 THR H 105 SER H 109 5 5 HELIX 11 AB2 SER H 182 SER H 184 5 3 HELIX 12 AB3 GLU L 99 ALA L 103 5 5 HELIX 13 AB4 SER L 141 THR L 146 1 6 HELIX 14 AB5 LYS L 203 HIS L 209 1 7 HELIX 15 AB6 SER B 55 SER B 64 1 10 HELIX 16 AB7 PHE B 65 ALA B 70 5 6 HELIX 17 AB8 SER B 71 SER B 95 1 25 HELIX 18 AB9 SER B 95 GLN B 100 1 6 HELIX 19 AC1 GLY B 102 ALA B 124 1 23 HELIX 20 AC2 ALA B 124 LYS B 137 1 14 HELIX 21 AC3 SER B 142 LEU B 164 1 23 HELIX 22 AC4 GLN I 80 ARG I 83 5 4 HELIX 23 AC5 THR I 105 SER I 109 5 5 HELIX 24 AC6 SER I 182 SER I 184 5 3 HELIX 25 AC7 GLU M 99 ALA M 103 5 5 HELIX 26 AC8 SER M 141 SER M 147 1 7 HELIX 27 AC9 LYS M 203 ARG M 208 1 6 HELIX 28 AD1 SER C 55 SER C 64 1 10 HELIX 29 AD2 PHE C 65 ALA C 70 5 6 HELIX 30 AD3 SER C 71 SER C 95 1 25 HELIX 31 AD4 SER C 95 GLN C 100 1 6 HELIX 32 AD5 PHE C 103 ALA C 124 1 22 HELIX 33 AD6 ALA C 124 LYS C 137 1 14 HELIX 34 AD7 SER C 142 LEU C 164 1 23 HELIX 35 AD8 GLN J 80 ARG J 83 5 4 HELIX 36 AD9 THR J 105 SER J 109 5 5 HELIX 37 AE1 SER J 182 SER J 184 5 3 HELIX 38 AE2 GLU N 99 ALA N 103 5 5 HELIX 39 AE3 SER N 141 THR N 146 1 6 HELIX 40 AE4 LYS N 203 HIS N 209 1 7 HELIX 41 AE5 SER D 55 SER D 64 1 10 HELIX 42 AE6 PHE D 65 ALA D 70 5 6 HELIX 43 AE7 SER D 71 SER D 95 1 25 HELIX 44 AE8 SER D 95 GLN D 100 1 6 HELIX 45 AE9 GLY D 102 ALA D 124 1 23 HELIX 46 AF1 ALA D 124 LYS D 137 1 14 HELIX 47 AF2 SER D 142 HIS D 165 1 24 HELIX 48 AF3 GLN K 80 ARG K 83 5 4 HELIX 49 AF4 LYS K 92 SER K 94 5 3 HELIX 50 AF5 THR K 105 SER K 109 5 5 HELIX 51 AF6 SER K 182 SER K 184 5 3 HELIX 52 AF7 GLU O 99 ALA O 103 5 5 HELIX 53 AF8 SER O 141 THR O 146 1 6 HELIX 54 AF9 LYS O 203 HIS O 209 1 7 SHEET 1 AA1 4 GLN H 23 GLN H 24 0 SHEET 2 AA1 4 VAL H 36 LYS H 41 -1 O LYS H 41 N GLN H 23 SHEET 3 AA1 4 THR H 96 LEU H 101 -1 O ALA H 97 N CYS H 40 SHEET 4 AA1 4 ALA H 86 ASP H 91 -1 N THR H 87 O HIS H 100 SHEET 1 AA2 6 GLU H 28 VAL H 30 0 SHEET 2 AA2 6 THR H 133 VAL H 137 1 O THR H 136 N GLU H 28 SHEET 3 AA2 6 ALA H 110 GLY H 117 -1 N TYR H 112 O THR H 133 SHEET 4 AA2 6 ASN H 51 SER H 58 -1 N ASN H 51 O GLY H 117 SHEET 5 AA2 6 SER H 62 ILE H 69 -1 O GLY H 67 N TRP H 54 SHEET 6 AA2 6 THR H 76 TYR H 78 -1 O ARG H 77 N TYR H 68 SHEET 1 AA3 4 SER H 146 LEU H 150 0 SHEET 2 AA3 4 VAL H 162 TYR H 171 -1 O LEU H 167 N TYR H 148 SHEET 3 AA3 4 TYR H 201 VAL H 209 -1 O VAL H 207 N LEU H 164 SHEET 4 AA3 4 VAL H 189 THR H 191 -1 N HIS H 190 O SER H 206 SHEET 1 AA4 4 SER H 146 LEU H 150 0 SHEET 2 AA4 4 VAL H 162 TYR H 171 -1 O LEU H 167 N TYR H 148 SHEET 3 AA4 4 TYR H 201 VAL H 209 -1 O VAL H 207 N LEU H 164 SHEET 4 AA4 4 VAL H 195 LEU H 196 -1 N VAL H 195 O THR H 202 SHEET 1 AA5 3 THR H 177 TRP H 180 0 SHEET 2 AA5 3 THR H 220 HIS H 225 -1 O ASN H 222 N THR H 179 SHEET 3 AA5 3 THR H 230 LYS H 235 -1 O THR H 230 N HIS H 225 SHEET 1 AA6 3 LEU L 25 THR L 26 0 SHEET 2 AA6 3 VAL L 40 VAL L 50 -1 O SER L 45 N THR L 26 SHEET 3 AA6 3 SER L 85 ILE L 95 -1 O LEU L 93 N MET L 42 SHEET 1 AA7 6 ILE L 31 MET L 32 0 SHEET 2 AA7 6 THR L 122 LEU L 124 1 O LYS L 123 N MET L 32 SHEET 3 AA7 6 THR L 105 GLN L 110 -1 N TYR L 106 O THR L 122 SHEET 4 AA7 6 HIS L 54 GLN L 58 -1 N GLN L 58 O THR L 105 SHEET 5 AA7 6 LYS L 65 TYR L 69 -1 O ILE L 68 N TRP L 55 SHEET 6 AA7 6 LYS L 73 LEU L 74 -1 O LYS L 73 N TYR L 69 SHEET 1 AA8 4 ILE L 31 MET L 32 0 SHEET 2 AA8 4 THR L 122 LEU L 124 1 O LYS L 123 N MET L 32 SHEET 3 AA8 4 THR L 105 GLN L 110 -1 N TYR L 106 O THR L 122 SHEET 4 AA8 4 THR L 117 PHE L 118 -1 O THR L 117 N GLN L 110 SHEET 1 AA9 4 THR L 134 PHE L 138 0 SHEET 2 AA9 4 GLY L 149 PHE L 159 -1 O PHE L 155 N SER L 136 SHEET 3 AA9 4 TYR L 193 THR L 202 -1 O LEU L 199 N VAL L 152 SHEET 4 AA9 4 VAL L 179 TRP L 183 -1 N SER L 182 O SER L 196 SHEET 1 AB1 4 SER L 173 GLU L 174 0 SHEET 2 AB1 4 ASN L 165 ILE L 170 -1 N ILE L 170 O SER L 173 SHEET 3 AB1 4 TYR L 212 THR L 217 -1 O GLU L 215 N LYS L 167 SHEET 4 AB1 4 ILE L 225 PHE L 229 -1 O LYS L 227 N CYS L 214 SHEET 1 AB2 4 GLN I 21 GLN I 24 0 SHEET 2 AB2 4 VAL I 36 SER I 43 -1 O LYS I 41 N GLN I 23 SHEET 3 AB2 4 THR I 96 LEU I 101 -1 O ALA I 97 N CYS I 40 SHEET 4 AB2 4 ALA I 86 ASP I 91 -1 N THR I 87 O HIS I 100 SHEET 1 AB3 6 GLU I 28 VAL I 30 0 SHEET 2 AB3 6 THR I 133 VAL I 137 1 O THR I 136 N GLU I 28 SHEET 3 AB3 6 ALA I 110 GLY I 117 -1 N TYR I 112 O THR I 133 SHEET 4 AB3 6 ASN I 51 SER I 58 -1 N TYR I 53 O ALA I 115 SHEET 5 AB3 6 SER I 62 ILE I 69 -1 O GLU I 64 N LYS I 56 SHEET 6 AB3 6 THR I 76 TYR I 78 -1 O ARG I 77 N TYR I 68 SHEET 1 AB4 4 GLU I 28 VAL I 30 0 SHEET 2 AB4 4 THR I 133 VAL I 137 1 O THR I 136 N GLU I 28 SHEET 3 AB4 4 ALA I 110 GLY I 117 -1 N TYR I 112 O THR I 133 SHEET 4 AB4 4 VAL I 128 TRP I 129 -1 O VAL I 128 N ARG I 116 SHEET 1 AB5 4 SER I 146 LEU I 150 0 SHEET 2 AB5 4 VAL I 162 TYR I 171 -1 O LYS I 169 N SER I 146 SHEET 3 AB5 4 TYR I 201 VAL I 209 -1 O VAL I 209 N VAL I 162 SHEET 4 AB5 4 VAL I 189 LEU I 196 -1 N HIS I 190 O SER I 206 SHEET 1 AB6 3 THR I 177 TRP I 180 0 SHEET 2 AB6 3 THR I 220 HIS I 225 -1 O ASN I 222 N THR I 179 SHEET 3 AB6 3 THR I 230 LYS I 235 -1 O VAL I 232 N VAL I 223 SHEET 1 AB7 6 ILE M 31 MET M 32 0 SHEET 2 AB7 6 THR M 122 LEU M 124 1 O LYS M 123 N MET M 32 SHEET 3 AB7 6 ALA M 104 GLN M 110 -1 N TYR M 106 O THR M 122 SHEET 4 AB7 6 HIS M 54 GLN M 58 -1 N TYR M 56 O TYR M 107 SHEET 5 AB7 6 LYS M 65 TYR M 69 -1 O LYS M 65 N GLN M 57 SHEET 6 AB7 6 LYS M 73 LEU M 74 -1 O LYS M 73 N TYR M 69 SHEET 1 AB8 4 ILE M 31 MET M 32 0 SHEET 2 AB8 4 THR M 122 LEU M 124 1 O LYS M 123 N MET M 32 SHEET 3 AB8 4 ALA M 104 GLN M 110 -1 N TYR M 106 O THR M 122 SHEET 4 AB8 4 THR M 117 PHE M 118 -1 O THR M 117 N GLN M 110 SHEET 1 AB9 3 VAL M 40 SER M 45 0 SHEET 2 AB9 3 SER M 90 ILE M 95 -1 O ILE M 95 N VAL M 40 SHEET 3 AB9 3 PHE M 82 SER M 85 -1 N SER M 85 O SER M 92 SHEET 1 AC1 4 THR M 134 PHE M 138 0 SHEET 2 AC1 4 GLY M 149 PHE M 159 -1 O PHE M 155 N SER M 136 SHEET 3 AC1 4 TYR M 193 THR M 202 -1 O LEU M 199 N VAL M 152 SHEET 4 AC1 4 VAL M 179 TRP M 183 -1 N SER M 182 O SER M 196 SHEET 1 AC2 4 SER M 173 GLU M 174 0 SHEET 2 AC2 4 ASN M 165 ILE M 170 -1 N ILE M 170 O SER M 173 SHEET 3 AC2 4 TYR M 212 THR M 217 -1 O THR M 217 N ASN M 165 SHEET 4 AC2 4 ILE M 225 PHE M 229 -1 O LYS M 227 N CYS M 214 SHEET 1 AC3 4 GLN J 21 GLN J 24 0 SHEET 2 AC3 4 VAL J 36 SER J 43 -1 O LYS J 41 N GLN J 23 SHEET 3 AC3 4 THR J 96 LEU J 101 -1 O LEU J 101 N VAL J 36 SHEET 4 AC3 4 ALA J 86 ASP J 91 -1 N THR J 87 O HIS J 100 SHEET 1 AC4 6 GLU J 28 VAL J 30 0 SHEET 2 AC4 6 THR J 133 VAL J 137 1 O THR J 136 N GLU J 28 SHEET 3 AC4 6 ALA J 110 GLY J 117 -1 N ALA J 110 O VAL J 135 SHEET 4 AC4 6 ASN J 51 SER J 58 -1 N TYR J 53 O ALA J 115 SHEET 5 AC4 6 SER J 62 ILE J 69 -1 O GLU J 64 N LYS J 56 SHEET 6 AC4 6 THR J 76 TYR J 78 -1 O ARG J 77 N TYR J 68 SHEET 1 AC5 4 SER J 146 LEU J 150 0 SHEET 2 AC5 4 VAL J 162 TYR J 171 -1 O LYS J 169 N SER J 146 SHEET 3 AC5 4 TYR J 201 VAL J 209 -1 O VAL J 209 N VAL J 162 SHEET 4 AC5 4 VAL J 189 LEU J 196 -1 N PHE J 192 O SER J 204 SHEET 1 AC6 3 THR J 177 TRP J 180 0 SHEET 2 AC6 3 THR J 220 HIS J 225 -1 O ASN J 222 N THR J 179 SHEET 3 AC6 3 THR J 230 LYS J 235 -1 O VAL J 232 N VAL J 223 SHEET 1 AC7 3 THR N 26 SER N 28 0 SHEET 2 AC7 3 VAL N 40 VAL N 50 -1 O SER N 45 N THR N 26 SHEET 3 AC7 3 SER N 85 ILE N 95 -1 O ILE N 95 N VAL N 40 SHEET 1 AC8 6 ILE N 31 MET N 32 0 SHEET 2 AC8 6 THR N 122 LEU N 124 1 O LYS N 123 N MET N 32 SHEET 3 AC8 6 THR N 105 GLN N 110 -1 N TYR N 106 O THR N 122 SHEET 4 AC8 6 HIS N 54 GLN N 58 -1 N GLN N 58 O THR N 105 SHEET 5 AC8 6 LYS N 65 TYR N 69 -1 O LYS N 65 N GLN N 57 SHEET 6 AC8 6 LYS N 73 LEU N 74 -1 O LYS N 73 N TYR N 69 SHEET 1 AC9 4 ILE N 31 MET N 32 0 SHEET 2 AC9 4 THR N 122 LEU N 124 1 O LYS N 123 N MET N 32 SHEET 3 AC9 4 THR N 105 GLN N 110 -1 N TYR N 106 O THR N 122 SHEET 4 AC9 4 THR N 117 PHE N 118 -1 O THR N 117 N GLN N 110 SHEET 1 AD1 4 THR N 134 PHE N 138 0 SHEET 2 AD1 4 GLY N 149 PHE N 159 -1 O PHE N 155 N SER N 136 SHEET 3 AD1 4 TYR N 193 THR N 202 -1 O LEU N 199 N VAL N 152 SHEET 4 AD1 4 VAL N 179 TRP N 183 -1 N LEU N 180 O THR N 198 SHEET 1 AD2 4 SER N 173 GLU N 174 0 SHEET 2 AD2 4 ASN N 165 ILE N 170 -1 N ILE N 170 O SER N 173 SHEET 3 AD2 4 TYR N 212 THR N 217 -1 O GLU N 215 N LYS N 167 SHEET 4 AD2 4 ILE N 225 PHE N 229 -1 O LYS N 227 N CYS N 214 SHEET 1 AD3 4 GLN K 21 GLN K 24 0 SHEET 2 AD3 4 VAL K 36 SER K 43 -1 O LYS K 41 N GLN K 23 SHEET 3 AD3 4 THR K 96 LEU K 101 -1 O MET K 99 N VAL K 38 SHEET 4 AD3 4 ALA K 86 ASP K 91 -1 N THR K 87 O HIS K 100 SHEET 1 AD4 6 GLU K 28 VAL K 30 0 SHEET 2 AD4 6 THR K 133 VAL K 137 1 O THR K 136 N GLU K 28 SHEET 3 AD4 6 ALA K 110 GLY K 117 -1 N TYR K 112 O THR K 133 SHEET 4 AD4 6 ASN K 51 SER K 58 -1 N ASN K 51 O GLY K 117 SHEET 5 AD4 6 SER K 62 ILE K 69 -1 O GLY K 67 N TRP K 54 SHEET 6 AD4 6 THR K 76 TYR K 78 -1 O ARG K 77 N TYR K 68 SHEET 1 AD5 4 SER K 146 LEU K 150 0 SHEET 2 AD5 4 VAL K 162 TYR K 171 -1 O LEU K 167 N TYR K 148 SHEET 3 AD5 4 TYR K 201 VAL K 209 -1 O VAL K 207 N LEU K 164 SHEET 4 AD5 4 VAL K 189 THR K 191 -1 N HIS K 190 O SER K 206 SHEET 1 AD6 4 SER K 146 LEU K 150 0 SHEET 2 AD6 4 VAL K 162 TYR K 171 -1 O LEU K 167 N TYR K 148 SHEET 3 AD6 4 TYR K 201 VAL K 209 -1 O VAL K 207 N LEU K 164 SHEET 4 AD6 4 VAL K 195 LEU K 196 -1 N VAL K 195 O THR K 202 SHEET 1 AD7 3 THR K 177 TRP K 180 0 SHEET 2 AD7 3 THR K 220 HIS K 225 -1 O ASN K 222 N THR K 179 SHEET 3 AD7 3 THR K 230 LYS K 235 -1 O THR K 230 N HIS K 225 SHEET 1 AD8 6 ILE O 31 MET O 32 0 SHEET 2 AD8 6 THR O 122 LEU O 124 1 O LYS O 123 N MET O 32 SHEET 3 AD8 6 THR O 105 GLN O 110 -1 N TYR O 106 O THR O 122 SHEET 4 AD8 6 HIS O 54 GLN O 58 -1 N GLN O 58 O THR O 105 SHEET 5 AD8 6 LYS O 65 TYR O 69 -1 O ILE O 68 N TRP O 55 SHEET 6 AD8 6 LYS O 73 LEU O 74 -1 O LYS O 73 N TYR O 69 SHEET 1 AD9 4 ILE O 31 MET O 32 0 SHEET 2 AD9 4 THR O 122 LEU O 124 1 O LYS O 123 N MET O 32 SHEET 3 AD9 4 THR O 105 GLN O 110 -1 N TYR O 106 O THR O 122 SHEET 4 AD9 4 THR O 117 PHE O 118 -1 O THR O 117 N GLN O 110 SHEET 1 AE1 2 VAL O 40 VAL O 50 0 SHEET 2 AE1 2 SER O 85 ILE O 95 -1 O LEU O 93 N MET O 42 SHEET 1 AE2 4 THR O 134 PHE O 138 0 SHEET 2 AE2 4 GLY O 149 PHE O 159 -1 O PHE O 155 N SER O 136 SHEET 3 AE2 4 TYR O 193 THR O 202 -1 O LEU O 199 N VAL O 152 SHEET 4 AE2 4 VAL O 179 TRP O 183 -1 N SER O 182 O SER O 196 SHEET 1 AE3 4 SER O 173 GLU O 174 0 SHEET 2 AE3 4 ASN O 165 ILE O 170 -1 N ILE O 170 O SER O 173 SHEET 3 AE3 4 TYR O 212 THR O 217 -1 O GLU O 215 N LYS O 167 SHEET 4 AE3 4 ILE O 225 PHE O 229 -1 O LYS O 227 N CYS O 214 SSBOND 1 CYS H 40 CYS H 114 1555 1555 2.04 SSBOND 2 CYS H 166 CYS H 221 1555 1555 2.04 SSBOND 3 CYS L 44 CYS L 108 1555 1555 2.03 SSBOND 4 CYS L 154 CYS L 214 1555 1555 2.03 SSBOND 5 CYS I 40 CYS I 114 1555 1555 2.04 SSBOND 6 CYS I 166 CYS I 221 1555 1555 2.04 SSBOND 7 CYS M 44 CYS M 108 1555 1555 2.04 SSBOND 8 CYS M 154 CYS M 214 1555 1555 2.03 SSBOND 9 CYS J 40 CYS J 114 1555 1555 2.04 SSBOND 10 CYS J 166 CYS J 221 1555 1555 2.04 SSBOND 11 CYS N 44 CYS N 108 1555 1555 2.03 SSBOND 12 CYS N 154 CYS N 214 1555 1555 2.03 SSBOND 13 CYS K 40 CYS K 114 1555 1555 2.04 SSBOND 14 CYS K 166 CYS K 221 1555 1555 2.04 SSBOND 15 CYS O 44 CYS O 108 1555 1555 2.04 SSBOND 16 CYS O 154 CYS O 214 1555 1555 2.04 LINK OD1 ASN A 158 NA NA A 301 1555 1555 2.85 LINK OE1 GLU A 161 NA NA A 301 1555 1555 2.10 LINK OE2 GLU A 161 NA NA A 301 1555 1555 3.10 LINK O ILE A 168 NA NA A 301 1555 1555 2.23 LINK OD1 ASP A 170 NA NA A 301 1555 1555 2.16 LINK OD1 ASN B 158 NA NA B 301 1555 1555 2.88 LINK OE1 GLU B 161 NA NA B 301 1555 1555 2.33 LINK OE2 GLU B 161 NA NA B 301 1555 1555 2.01 LINK O ILE B 168 NA NA B 301 1555 1555 2.09 LINK OD1 ASP B 170 NA NA B 301 1555 1555 2.06 LINK OD1 ASN C 158 NA NA C 301 1555 1555 2.93 LINK OE1 GLU C 161 NA NA C 301 1555 1555 2.28 LINK OE2 GLU C 161 NA NA C 301 1555 1555 2.00 LINK O ILE C 168 NA NA C 301 1555 1555 2.08 LINK OD1 ASP C 170 NA NA C 301 1555 1555 2.03 LINK OD1 ASN D 158 NA NA D 301 1555 1555 2.90 LINK OE1 GLU D 161 NA NA D 301 1555 1555 2.39 LINK O ILE D 168 NA NA D 301 1555 1555 2.15 LINK OD1 ASP D 170 NA NA D 301 1555 1555 2.16 CISPEP 1 PRO A 138 PRO A 139 0 3.60 CISPEP 2 PHE H 172 PRO H 173 0 -0.85 CISPEP 3 SER L 28 PRO L 29 0 -2.65 CISPEP 4 TYR L 114 PRO L 115 0 -2.46 CISPEP 5 TYR L 160 PRO L 161 0 -2.45 CISPEP 6 PRO B 138 PRO B 139 0 3.28 CISPEP 7 PHE I 172 PRO I 173 0 -0.67 CISPEP 8 SER M 28 PRO M 29 0 -2.62 CISPEP 9 TYR M 114 PRO M 115 0 -2.03 CISPEP 10 TYR M 160 PRO M 161 0 -3.93 CISPEP 11 PRO C 138 PRO C 139 0 3.60 CISPEP 12 PHE J 172 PRO J 173 0 -0.86 CISPEP 13 SER N 28 PRO N 29 0 -2.65 CISPEP 14 TYR N 114 PRO N 115 0 -2.53 CISPEP 15 TYR N 160 PRO N 161 0 -2.67 CISPEP 16 PRO D 138 PRO D 139 0 3.64 CISPEP 17 PHE K 172 PRO K 173 0 -1.03 CISPEP 18 SER O 28 PRO O 29 0 -2.35 CISPEP 19 TYR O 114 PRO O 115 0 -2.09 CISPEP 20 TYR O 160 PRO O 161 0 -2.63 CRYST1 182.890 78.620 47.320 90.03 95.37 89.88 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 0.005468 -0.000011 0.000514 0.00000 SCALE2 0.000000 0.012719 0.000004 0.00000 SCALE3 0.000000 0.000000 0.021226 0.00000 MTRIX1 1 -0.999877 -0.005270 0.014741 5.69353 1 MTRIX2 1 -0.005127 0.999940 0.009716 0.17118 1 MTRIX3 1 -0.014791 0.009640 -0.999844 -45.70244 1 MTRIX1 2 -0.999908 -0.003682 0.013026 -85.72115 1 MTRIX2 2 -0.003570 0.999957 0.008574 39.48425 1 MTRIX3 2 -0.013057 0.008527 -0.999878 -45.67406 1 MTRIX1 3 0.999998 -0.001315 -0.001463 -91.43221 1 MTRIX2 3 0.001317 0.999998 0.001453 39.35994 1 MTRIX3 3 0.001461 -0.001455 0.999998 0.01531 1 MTRIX1 4 -0.999997 0.001238 0.002005 5.22122 1 MTRIX2 4 0.001250 0.999980 0.006263 0.12348 1 MTRIX3 4 -0.001997 0.006266 -0.999978 -45.58973 1 MTRIX1 5 -0.999998 0.000004 0.001944 -86.13251 1 MTRIX2 5 0.000016 0.999983 0.005884 39.37388 1 MTRIX3 5 -0.001944 0.005884 -0.999981 -45.58224 1 MTRIX1 6 1.000000 0.000451 -0.000268 -91.38755 1 MTRIX2 6 -0.000451 0.999999 0.001359 39.31109 1 MTRIX3 6 0.000269 -0.001359 0.999999 0.02768 1 MTRIX1 7 -0.999998 -0.001393 0.001515 5.21736 1 MTRIX2 7 -0.001390 0.999997 0.001972 -0.05683 1 MTRIX3 7 -0.001518 0.001970 -0.999997 -45.51852 1 MTRIX1 8 -0.999998 -0.000368 0.001727 -86.14572 1 MTRIX2 8 -0.000359 0.999985 0.005437 39.35368 1 MTRIX3 8 -0.001729 0.005436 -0.999984 -45.55843 1 MTRIX1 9 0.999999 -0.001068 0.000184 -91.35207 1 MTRIX2 9 0.001068 0.999998 0.001564 39.37281 1 MTRIX3 9 -0.000186 -0.001564 0.999999 0.01612 1