HEADER IMMUNE SYSTEM 05-DEC-24 9HLL TITLE MURINE AM I-DOMAIN IN COMPLEX WITH NANOBODY ACR3 COMPND MOL_ID: 1; COMPND 2 MOLECULE: INTEGRIN ALPHA-M; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: CD11 ANTIGEN-LIKE FAMILY MEMBER B,CR-3 ALPHA CHAIN,CELL COMPND 5 SURFACE GLYCOPROTEIN MAC-1 SUBUNIT ALPHA,LEUKOCYTE ADHESION RECEPTOR COMPND 6 MO1; COMPND 7 ENGINEERED: YES; COMPND 8 MOL_ID: 2; COMPND 9 MOLECULE: ACR3 NANOBODY; COMPND 10 CHAIN: B, C, D; COMPND 11 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; SOURCE 3 ORGANISM_COMMON: HOUSE MOUSE; SOURCE 4 ORGANISM_TAXID: 10090; SOURCE 5 GENE: ITGAM; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 MOL_ID: 2; SOURCE 9 ORGANISM_SCIENTIFIC: LAMA GLAMA; SOURCE 10 ORGANISM_TAXID: 9844; SOURCE 11 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 12 EXPRESSION_SYSTEM_TAXID: 562 KEYWDS ANTIBODY, INTEGRIN RECEPTOR, COMPLEMENT, PHAGOCYTOSIS, IMMUNE SYSTEM EXPDTA X-RAY DIFFRACTION AUTHOR M.U.FRUERGAARD,G.R.ANDERSEN REVDAT 1 17-DEC-25 9HLL 0 JRNL AUTH M.U.FRUERGAARD,G.R.ANDERSEN JRNL TITL MURINE AM I-DOMAIN IN COMPLEX WITH NANOBODY ACR3 JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. 2.17 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX 1.21.2_5419 REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE, REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER, REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY, REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON, REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI, REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : GEOSTD + MONOMER LIBRARY + CDL V1.2 REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.17 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 35.04 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.6 REMARK 3 NUMBER OF REFLECTIONS : 33423 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.206 REMARK 3 R VALUE (WORKING SET) : 0.202 REMARK 3 FREE R VALUE : 0.259 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.990 REMARK 3 FREE R VALUE TEST SET COUNT : 2002 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 35.0400 - 5.2300 1.00 2376 157 0.1971 0.2649 REMARK 3 2 5.2300 - 4.1600 1.00 2285 142 0.1561 0.1989 REMARK 3 3 4.1600 - 3.6300 1.00 2304 141 0.1804 0.2245 REMARK 3 4 3.6300 - 3.3000 1.00 2250 145 0.1894 0.2703 REMARK 3 5 3.3000 - 3.0600 1.00 2237 144 0.2187 0.2627 REMARK 3 6 3.0600 - 2.8800 1.00 2238 142 0.2365 0.2863 REMARK 3 7 2.8800 - 2.7400 1.00 2232 155 0.2221 0.2553 REMARK 3 8 2.7400 - 2.6200 1.00 2248 128 0.2338 0.3120 REMARK 3 9 2.6200 - 2.5200 1.00 2208 147 0.2589 0.2979 REMARK 3 10 2.5200 - 2.4300 1.00 2230 141 0.2770 0.3467 REMARK 3 11 2.4300 - 2.3600 0.99 2206 148 0.2564 0.3562 REMARK 3 12 2.3500 - 2.2900 1.00 2228 138 0.2578 0.3380 REMARK 3 13 2.2900 - 2.2300 0.99 2225 133 0.2628 0.3043 REMARK 3 14 2.2300 - 2.1700 0.97 2154 141 0.2547 0.3284 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.10 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.311 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 29.089 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 46.54 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 62.19 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 : 0.011 4394 REMARK 3 ANGLE : 1.223 5936 REMARK 3 CHIRALITY : 0.062 623 REMARK 3 PLANARITY : 0.012 777 REMARK 3 DIHEDRAL : 14.205 1583 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 4 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN A REMARK 3 ORIGIN FOR THE GROUP (A): -19.1447 -17.3289 -0.2110 REMARK 3 T TENSOR REMARK 3 T11: 0.2232 T22: 0.4422 REMARK 3 T33: 0.3758 T12: -0.0590 REMARK 3 T13: 0.0024 T23: -0.0502 REMARK 3 L TENSOR REMARK 3 L11: 1.1857 L22: 5.4340 REMARK 3 L33: 3.6324 L12: -0.4056 REMARK 3 L13: -0.0354 L23: -0.9218 REMARK 3 S TENSOR REMARK 3 S11: 0.1283 S12: -0.1472 S13: -0.0461 REMARK 3 S21: -0.0319 S22: -0.2797 S23: 0.5001 REMARK 3 S31: 0.0519 S32: 0.0031 S33: 0.1411 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN B REMARK 3 ORIGIN FOR THE GROUP (A): -17.6794 -55.2291 9.9640 REMARK 3 T TENSOR REMARK 3 T11: 1.2898 T22: 0.6838 REMARK 3 T33: 0.4682 T12: -0.0336 REMARK 3 T13: 0.2287 T23: -0.0150 REMARK 3 L TENSOR REMARK 3 L11: 2.1455 L22: 2.7977 REMARK 3 L33: 1.1246 L12: 0.9405 REMARK 3 L13: -0.9777 L23: -0.7951 REMARK 3 S TENSOR REMARK 3 S11: -0.8319 S12: 0.3822 S13: -0.2982 REMARK 3 S21: -0.8357 S22: 0.3477 S23: -0.2963 REMARK 3 S31: 1.3373 S32: 0.0870 S33: 0.3726 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN C REMARK 3 ORIGIN FOR THE GROUP (A): -18.9729 1.3198 -26.5483 REMARK 3 T TENSOR REMARK 3 T11: 0.9450 T22: 0.5637 REMARK 3 T33: 0.4229 T12: 0.2192 REMARK 3 T13: -0.2394 T23: -0.0567 REMARK 3 L TENSOR REMARK 3 L11: 1.2154 L22: 3.8119 REMARK 3 L33: 3.2832 L12: -0.3014 REMARK 3 L13: -0.0262 L23: 0.0066 REMARK 3 S TENSOR REMARK 3 S11: -0.0242 S12: 0.1507 S13: 0.1799 REMARK 3 S21: -0.9889 S22: -0.1352 S23: 0.4148 REMARK 3 S31: -0.7007 S32: -0.4344 S33: 0.0723 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN D REMARK 3 ORIGIN FOR THE GROUP (A): -32.0034 -38.5490 19.8632 REMARK 3 T TENSOR REMARK 3 T11: 0.5793 T22: 0.4278 REMARK 3 T33: 0.3736 T12: -0.0799 REMARK 3 T13: -0.0296 T23: 0.0394 REMARK 3 L TENSOR REMARK 3 L11: 3.9151 L22: 1.4036 REMARK 3 L33: 3.1637 L12: -1.0752 REMARK 3 L13: 0.7763 L23: -0.3542 REMARK 3 S TENSOR REMARK 3 S11: -0.3301 S12: 0.2330 S13: 0.3112 REMARK 3 S21: -0.0386 S22: 0.1920 S23: -0.1050 REMARK 3 S31: 0.0286 S32: 0.1400 S33: 0.1140 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : 1 REMARK 3 NCS GROUP : ens_1 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "B" and ((resid 2 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 3 and (name N or name CA REMARK 3 or name C or name O or name CB or name REMARK 3 CG1 or name CG2)) or (resid 4 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 5 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD1 or name CD2)) or (resid 6 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG1 or name CG2)) or REMARK 3 (resid 7 and (name N or name CA or name C REMARK 3 or name O or name CB or name CG or name REMARK 3 CD or name OE1 or name OE2)) or (resid 8 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name OG )) or (resid 9 REMARK 3 through 11 and (name N or name CA or name REMARK 3 C or name O )) or (resid 12 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD1 or name CD2)) or REMARK 3 (resid 13 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG1 or REMARK 3 name CG2)) or (resid 14 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 15 and (name N or name CA REMARK 3 or name C or name O or name CB )) or REMARK 3 (resid 16 through 17 and (name N or name REMARK 3 CA or name C or name O )) or (resid 18 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name OG )) or (resid 19 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD1 or REMARK 3 name CD2)) or (resid 20 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name NE or name CZ REMARK 3 or name NH1 or name NH2)) or (resid 21 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD1 or REMARK 3 name CD2)) or (resid 22 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name OG )) or (resid 23 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name SG )) or (resid 24 through 25 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name OG1 or name CG2)) or REMARK 3 (resid 26 and (name N or name CA or name REMARK 3 C or name O or name CB or name OG )) or REMARK 3 (resid 27 and (name N or name CA or name REMARK 3 C or name O )) or (resid 28 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD1 or name CD2 or REMARK 3 name CE1 or name CE2 or name CZ )) or REMARK 3 (resid 29 and (name N or name CA or name REMARK 3 C or name O or name CB or name OG1 or REMARK 3 name CG2)) or (resid 30 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD1 or name CD2 or name REMARK 3 CE1 or name CE2 or name CZ )) or (resid REMARK 3 31 through 32 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG or REMARK 3 name OD1 or name OD2)) or (resid 33 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG or name CD1 or name REMARK 3 CD2 or name CE1 or name CE2 or name CZ or REMARK 3 name OH )) or (resid 34 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or (resid 35 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG1 REMARK 3 or name CG2 or name CD1)) or (resid 36 REMARK 3 and (name N or name CA or name C or name REMARK 3 O )) or (resid 37 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD1 or name CD2 or name NE1 or REMARK 3 name CE2 or name CE3 or name CZ2 or name REMARK 3 CZ3 or name CH2)) or (resid 38 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG or name CD1 or name CD2 or REMARK 3 name CE1 or name CE2 or name CZ )) or REMARK 3 (resid 39 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name NE or name CZ or name NH1 or REMARK 3 name NH2)) or (resid 40 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 41 and (name N or name CA REMARK 3 or name C or name O or name CB )) or REMARK 3 (resid 42 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD )) or (resid 43 and (name N or name CA REMARK 3 or name C or name O )) or (resid 44 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG or name CD or name CE REMARK 3 or name NZ )) or (resid 45 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name OE1 or name REMARK 3 OE2)) or (resid 46 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD or name NE or name CZ or name REMARK 3 NH1 or name NH2)) or (resid 47 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG or name CD or name OE1 or REMARK 3 name OE2)) or (resid 48 and (name N or REMARK 3 name CA or name C or name O )) or (resid REMARK 3 49 and (name N or name CA or name C or REMARK 3 name O or name CB or name CG1 or name CG2) REMARK 3 ) or (resid 50 and (name N or name CA or REMARK 3 name C or name O or name CB or name OG )) REMARK 3 or (resid 51 and (name N or name CA or REMARK 3 name C or name O or name CB or name SG )) REMARK 3 or (resid 52 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG1 REMARK 3 or name CG2 or name CD1)) or (resid 53 REMARK 3 through 55 and (name N or name CA or name REMARK 3 C or name O or name CB or name OG )) or REMARK 3 (resid 56 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name OE1 or name OE2)) or (resid 57 REMARK 3 and (name N or name CA or name C or name REMARK 3 O )) or (resid 58 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD or name CE or name NZ )) or REMARK 3 (resid 59 through 60 and (name N or name REMARK 3 CA or name C or name O or name CB or name REMARK 3 CG or name CD1 or name CD2 or name CE1 or REMARK 3 name CE2 or name CZ or name OH )) or REMARK 3 (resid 61 and (name N or name CA or name REMARK 3 C or name O or name CB or name OG )) or REMARK 3 (resid 62 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 OD1 or name OD2)) or (resid 63 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name OG )) or (resid 64 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 )) or (resid 65 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG or REMARK 3 name CD or name CE or name NZ )) or REMARK 3 (resid 66 and (name N or name CA or name REMARK 3 C or name O )) or (resid 67 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD or name NE or name REMARK 3 CZ or name NH1 or name NH2)) or (resid 68 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD1 or REMARK 3 name CD2 or name CE1 or name CE2 or name REMARK 3 CZ )) or (resid 69 and (name N or name CA REMARK 3 or name C or name O or name CB or name REMARK 3 OG1 or name CG2)) or (resid 70 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG1 or name CG2 or name CD1)) REMARK 3 or (resid 71 through 72 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name OG )) or (resid 73 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name OD1 or name OD2)) or REMARK 3 (resid 74 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 OD1 or name ND2)) or (resid 75 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB )) or (resid 76 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD or name CE or name NZ )) or REMARK 3 (resid 77 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 OD1 or name ND2)) or (resid 78 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name OG1 or name CG2)) or (resid 79 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG1 or name CG2)) or REMARK 3 (resid 80 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD1 or name CD2 or name CE1 or name CE2 REMARK 3 or name CZ or name OH )) or (resid 81 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG or name CD1 or name REMARK 3 CD2)) or (resid 82 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD or name OE1 or name NE2)) or REMARK 3 (resid 83 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 SD or name CE )) or (resid 84 through 85 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name OD1 or REMARK 3 name ND2)) or (resid 86 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD1 or name CD2)) or REMARK 3 (resid 87 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name CE or name NZ )) or (resid 88 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD )) or REMARK 3 (resid 89 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name OE1 or name OE2)) or (resid 90 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name OD1 or REMARK 3 name OD2)) or (resid 91 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name OG1 or name CG2)) or (resid 92 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB )) or (resid 93 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG1 or name CG2)) or (resid 94 REMARK 3 through 95 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD1 or name CD2 or name CE1 or name CE2 REMARK 3 or name CZ or name OH )) or (resid 96 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name SG )) or (resid 97 REMARK 3 through 98 and (name N or name CA or name REMARK 3 C or name O or name CB )) or (resid 99 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD or REMARK 3 name OE1 or name OE2)) or (resid 100 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG or name CD1 or name REMARK 3 CD2 or name NE1 or name CE2 or name CE3 REMARK 3 or name CZ2 or name CZ3 or name CH2)) or REMARK 3 (resid 101 through 102 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name OD1 or name ND2)) or REMARK 3 (resid 103 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD1 or name CD2 or name CE1 or name CE2 REMARK 3 or name CZ )) or (resid 104 and (name N REMARK 3 or name CA or name C or name O )) or REMARK 3 (resid 105 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name NE or name CZ or name NH1 or REMARK 3 name NH2)) or (resid 106 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD1 or name CD2)) or REMARK 3 (resid 107 and (name N or name CA or name REMARK 3 C or name O or name CB or name SG )) or REMARK 3 (resid 108 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 SD or name CE )) or (resid 109 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG or name CD1 or name CD2 or REMARK 3 name CE1 or name CE2 or name CZ or name REMARK 3 OH )) or (resid 110 and (name N or name REMARK 3 CA or name C or name O or name CB or name REMARK 3 CG or name CD )) or (resid 111 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG or name OD1 or name OD2)) REMARK 3 or (resid 112 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG or REMARK 3 name CD1 or name CD2 or name CE1 or name REMARK 3 CE2 or name CZ or name OH )) or (resid REMARK 3 113 and (name N or name CA or name C or REMARK 3 name O or name CB or name CG or name CD1 REMARK 3 or name CD2 or name NE1 or name CE2 or REMARK 3 name CE3 or name CZ2 or name CZ3 or name REMARK 3 CH2)) or (resid 114 and (name N or name REMARK 3 CA or name C or name O )) or (resid 115 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD or REMARK 3 name OE1 or name NE2)) or (resid 116 and REMARK 3 (name N or name CA or name C or name O )) REMARK 3 or (resid 117 and (name N or name CA or REMARK 3 name C or name O or name CB or name OG1 REMARK 3 or name CG2)) or (resid 118 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 119 and (name N or name REMARK 3 CA or name C or name O or name CB or name REMARK 3 CG1 or name CG2)) or (resid 120 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name OG1 or name CG2)) or (resid REMARK 3 121 and (name N or name CA or name C or REMARK 3 name O or name CB or name CG1 or name CG2) REMARK 3 ) or (resid 122 through 123 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name OG )))) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "C" and ((resid 2 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 3 and (name N or name CA REMARK 3 or name C or name O or name CB or name REMARK 3 CG1 or name CG2)) or (resid 4 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 5 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD1 or name CD2)) or (resid 6 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG1 or name CG2)) or REMARK 3 (resid 7 and (name N or name CA or name C REMARK 3 or name O or name CB or name CG or name REMARK 3 CD or name OE1 or name OE2)) or (resid 8 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name OG )) or (resid 9 REMARK 3 through 11 and (name N or name CA or name REMARK 3 C or name O )) or (resid 12 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD1 or name CD2)) or REMARK 3 (resid 13 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG1 or REMARK 3 name CG2)) or (resid 14 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 15 and (name N or name CA REMARK 3 or name C or name O or name CB )) or REMARK 3 (resid 16 through 17 and (name N or name REMARK 3 CA or name C or name O )) or (resid 18 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name OG )) or (resid 19 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD1 or REMARK 3 name CD2)) or (resid 20 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name NE or name CZ REMARK 3 or name NH1 or name NH2)) or (resid 21 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD1 or REMARK 3 name CD2)) or (resid 22 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name OG )) or (resid 23 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name SG )) or (resid 24 through 25 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name OG1 or name CG2)) or REMARK 3 (resid 26 and (name N or name CA or name REMARK 3 C or name O or name CB or name OG )) or REMARK 3 (resid 27 and (name N or name CA or name REMARK 3 C or name O )) or (resid 28 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD1 or name CD2 or REMARK 3 name CE1 or name CE2 or name CZ )) or REMARK 3 (resid 29 and (name N or name CA or name REMARK 3 C or name O or name CB or name OG1 or REMARK 3 name CG2)) or (resid 30 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD1 or name CD2 or name REMARK 3 CE1 or name CE2 or name CZ )) or (resid REMARK 3 31 through 32 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG or REMARK 3 name OD1 or name OD2)) or (resid 33 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG or name CD1 or name REMARK 3 CD2 or name CE1 or name CE2 or name CZ or REMARK 3 name OH )) or (resid 34 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or (resid 35 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG1 REMARK 3 or name CG2 or name CD1)) or (resid 36 REMARK 3 and (name N or name CA or name C or name REMARK 3 O )) or (resid 37 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD1 or name CD2 or name NE1 or REMARK 3 name CE2 or name CE3 or name CZ2 or name REMARK 3 CZ3 or name CH2)) or (resid 38 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG or name CD1 or name CD2 or REMARK 3 name CE1 or name CE2 or name CZ )) or REMARK 3 (resid 39 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name NE or name CZ or name NH1 or REMARK 3 name NH2)) or (resid 40 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 41 and (name N or name CA REMARK 3 or name C or name O or name CB )) or REMARK 3 (resid 42 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD )) or (resid 43 and (name N or name CA REMARK 3 or name C or name O )) or (resid 44 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG or name CD or name CE REMARK 3 or name NZ )) or (resid 45 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name OE1 or name REMARK 3 OE2)) or (resid 46 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD or name NE or name CZ or name REMARK 3 NH1 or name NH2)) or (resid 47 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG or name CD or name OE1 or REMARK 3 name OE2)) or (resid 48 and (name N or REMARK 3 name CA or name C or name O )) or (resid REMARK 3 49 and (name N or name CA or name C or REMARK 3 name O or name CB or name CG1 or name CG2) REMARK 3 ) or (resid 50 and (name N or name CA or REMARK 3 name C or name O or name CB or name OG )) REMARK 3 or (resid 51 and (name N or name CA or REMARK 3 name C or name O or name CB or name SG )) REMARK 3 or (resid 52 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG1 REMARK 3 or name CG2 or name CD1)) or (resid 53 REMARK 3 through 55 and (name N or name CA or name REMARK 3 C or name O or name CB or name OG )) or REMARK 3 (resid 56 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name OE1 or name OE2)) or (resid 57 REMARK 3 and (name N or name CA or name C or name REMARK 3 O )) or (resid 58 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD or name CE or name NZ )) or REMARK 3 (resid 59 through 60 and (name N or name REMARK 3 CA or name C or name O or name CB or name REMARK 3 CG or name CD1 or name CD2 or name CE1 or REMARK 3 name CE2 or name CZ or name OH )) or REMARK 3 (resid 61 and (name N or name CA or name REMARK 3 C or name O or name CB or name OG )) or REMARK 3 (resid 62 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 OD1 or name OD2)) or (resid 63 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name OG )) or (resid 64 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 )) or (resid 65 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG or REMARK 3 name CD or name CE or name NZ )) or REMARK 3 (resid 66 and (name N or name CA or name REMARK 3 C or name O )) or (resid 67 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD or name NE or name REMARK 3 CZ or name NH1 or name NH2)) or (resid 68 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD1 or REMARK 3 name CD2 or name CE1 or name CE2 or name REMARK 3 CZ )) or (resid 69 and (name N or name CA REMARK 3 or name C or name O or name CB or name REMARK 3 OG1 or name CG2)) or (resid 70 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG1 or name CG2 or name CD1)) REMARK 3 or (resid 71 through 72 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name OG )) or (resid 73 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name OD1 or name OD2)) or REMARK 3 (resid 74 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 OD1 or name ND2)) or (resid 75 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB )) or (resid 76 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD or name CE or name NZ )) or REMARK 3 (resid 77 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 OD1 or name ND2)) or (resid 78 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name OG1 or name CG2)) or (resid 79 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG1 or name CG2)) or REMARK 3 (resid 80 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD1 or name CD2 or name CE1 or name CE2 REMARK 3 or name CZ or name OH )) or (resid 81 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG or name CD1 or name REMARK 3 CD2)) or (resid 82 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD or name OE1 or name NE2)) or REMARK 3 (resid 83 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 SD or name CE )) or (resid 84 through 85 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name OD1 or REMARK 3 name ND2)) or (resid 86 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD1 or name CD2)) or REMARK 3 (resid 87 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name CE or name NZ )) or (resid 88 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD )) or REMARK 3 (resid 89 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name OE1 or name OE2)) or (resid 90 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name OD1 or REMARK 3 name OD2)) or (resid 91 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name OG1 or name CG2)) or (resid 92 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB )) or (resid 93 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG1 or name CG2)) or (resid 94 REMARK 3 through 95 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD1 or name CD2 or name CE1 or name CE2 REMARK 3 or name CZ or name OH )) or (resid 96 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name SG )) or (resid 97 REMARK 3 through 98 and (name N or name CA or name REMARK 3 C or name O or name CB )) or (resid 99 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD or REMARK 3 name OE1 or name OE2)) or (resid 100 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG or name CD1 or name REMARK 3 CD2 or name NE1 or name CE2 or name CE3 REMARK 3 or name CZ2 or name CZ3 or name CH2)) or REMARK 3 (resid 101 through 102 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name OD1 or name ND2)) or REMARK 3 (resid 103 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD1 or name CD2 or name CE1 or name CE2 REMARK 3 or name CZ )) or (resid 104 and (name N REMARK 3 or name CA or name C or name O )) or REMARK 3 (resid 105 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name NE or name CZ or name NH1 or REMARK 3 name NH2)) or (resid 106 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD1 or name CD2)) or REMARK 3 (resid 107 and (name N or name CA or name REMARK 3 C or name O or name CB or name SG )) or REMARK 3 (resid 108 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 SD or name CE )) or (resid 109 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG or name CD1 or name CD2 or REMARK 3 name CE1 or name CE2 or name CZ or name REMARK 3 OH )) or (resid 110 and (name N or name REMARK 3 CA or name C or name O or name CB or name REMARK 3 CG or name CD )) or (resid 111 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG or name OD1 or name OD2)) REMARK 3 or (resid 112 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG or REMARK 3 name CD1 or name CD2 or name CE1 or name REMARK 3 CE2 or name CZ or name OH )) or (resid REMARK 3 113 and (name N or name CA or name C or REMARK 3 name O or name CB or name CG or name CD1 REMARK 3 or name CD2 or name NE1 or name CE2 or REMARK 3 name CE3 or name CZ2 or name CZ3 or name REMARK 3 CH2)) or (resid 114 and (name N or name REMARK 3 CA or name C or name O )) or (resid 115 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD or REMARK 3 name OE1 or name NE2)) or (resid 116 and REMARK 3 (name N or name CA or name C or name O )) REMARK 3 or (resid 117 and (name N or name CA or REMARK 3 name C or name O or name CB or name OG1 REMARK 3 or name CG2)) or (resid 118 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 119 and (name N or name REMARK 3 CA or name C or name O or name CB or name REMARK 3 CG1 or name CG2)) or (resid 120 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name OG1 or name CG2)) or (resid REMARK 3 121 and (name N or name CA or name C or REMARK 3 name O or name CB or name CG1 or name CG2) REMARK 3 ) or (resid 122 through 123 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name OG )))) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "D" and ((resid 2 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 3 and (name N or name CA REMARK 3 or name C or name O or name CB or name REMARK 3 CG1 or name CG2)) or (resid 4 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 5 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD1 or name CD2)) or (resid 6 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG1 or name CG2)) or REMARK 3 (resid 7 and (name N or name CA or name C REMARK 3 or name O or name CB or name CG or name REMARK 3 CD or name OE1 or name OE2)) or (resid 8 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name OG )) or (resid 9 REMARK 3 through 11 and (name N or name CA or name REMARK 3 C or name O )) or (resid 12 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD1 or name CD2)) or REMARK 3 (resid 13 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG1 or REMARK 3 name CG2)) or (resid 14 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 15 and (name N or name CA REMARK 3 or name C or name O or name CB )) or REMARK 3 (resid 16 through 17 and (name N or name REMARK 3 CA or name C or name O )) or (resid 18 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name OG )) or (resid 19 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD1 or REMARK 3 name CD2)) or (resid 20 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name NE or name CZ REMARK 3 or name NH1 or name NH2)) or (resid 21 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD1 or REMARK 3 name CD2)) or (resid 22 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name OG )) or (resid 23 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name SG )) or (resid 24 through 25 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name OG1 or name CG2)) or REMARK 3 (resid 26 and (name N or name CA or name REMARK 3 C or name O or name CB or name OG )) or REMARK 3 (resid 27 and (name N or name CA or name REMARK 3 C or name O )) or (resid 28 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD1 or name CD2 or REMARK 3 name CE1 or name CE2 or name CZ )) or REMARK 3 (resid 29 and (name N or name CA or name REMARK 3 C or name O or name CB or name OG1 or REMARK 3 name CG2)) or (resid 30 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD1 or name CD2 or name REMARK 3 CE1 or name CE2 or name CZ )) or (resid REMARK 3 31 through 32 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG or REMARK 3 name OD1 or name OD2)) or (resid 33 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG or name CD1 or name REMARK 3 CD2 or name CE1 or name CE2 or name CZ or REMARK 3 name OH )) or (resid 34 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or (resid 35 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG1 REMARK 3 or name CG2 or name CD1)) or (resid 36 REMARK 3 and (name N or name CA or name C or name REMARK 3 O )) or (resid 37 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD1 or name CD2 or name NE1 or REMARK 3 name CE2 or name CE3 or name CZ2 or name REMARK 3 CZ3 or name CH2)) or (resid 38 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG or name CD1 or name CD2 or REMARK 3 name CE1 or name CE2 or name CZ )) or REMARK 3 (resid 39 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name NE or name CZ or name NH1 or REMARK 3 name NH2)) or (resid 40 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 41 and (name N or name CA REMARK 3 or name C or name O or name CB )) or REMARK 3 (resid 42 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD )) or (resid 43 and (name N or name CA REMARK 3 or name C or name O )) or (resid 44 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG or name CD or name CE REMARK 3 or name NZ )) or (resid 45 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD or name OE1 or name REMARK 3 OE2)) or (resid 46 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD or name NE or name CZ or name REMARK 3 NH1 or name NH2)) or (resid 47 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG or name CD or name OE1 or REMARK 3 name OE2)) or (resid 48 and (name N or REMARK 3 name CA or name C or name O )) or (resid REMARK 3 49 and (name N or name CA or name C or REMARK 3 name O or name CB or name CG1 or name CG2) REMARK 3 ) or (resid 50 and (name N or name CA or REMARK 3 name C or name O or name CB or name OG )) REMARK 3 or (resid 51 and (name N or name CA or REMARK 3 name C or name O or name CB or name SG )) REMARK 3 or (resid 52 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG1 REMARK 3 or name CG2 or name CD1)) or (resid 53 REMARK 3 through 55 and (name N or name CA or name REMARK 3 C or name O or name CB or name OG )) or REMARK 3 (resid 56 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name OE1 or name OE2)) or (resid 57 REMARK 3 and (name N or name CA or name C or name REMARK 3 O )) or (resid 58 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD or name CE or name NZ )) or REMARK 3 (resid 59 through 60 and (name N or name REMARK 3 CA or name C or name O or name CB or name REMARK 3 CG or name CD1 or name CD2 or name CE1 or REMARK 3 name CE2 or name CZ or name OH )) or REMARK 3 (resid 61 and (name N or name CA or name REMARK 3 C or name O or name CB or name OG )) or REMARK 3 (resid 62 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 OD1 or name OD2)) or (resid 63 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name OG )) or (resid 64 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 )) or (resid 65 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG or REMARK 3 name CD or name CE or name NZ )) or REMARK 3 (resid 66 and (name N or name CA or name REMARK 3 C or name O )) or (resid 67 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD or name NE or name REMARK 3 CZ or name NH1 or name NH2)) or (resid 68 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD1 or REMARK 3 name CD2 or name CE1 or name CE2 or name REMARK 3 CZ )) or (resid 69 and (name N or name CA REMARK 3 or name C or name O or name CB or name REMARK 3 OG1 or name CG2)) or (resid 70 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG1 or name CG2 or name CD1)) REMARK 3 or (resid 71 through 72 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name OG )) or (resid 73 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name OD1 or name OD2)) or REMARK 3 (resid 74 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 OD1 or name ND2)) or (resid 75 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB )) or (resid 76 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD or name CE or name NZ )) or REMARK 3 (resid 77 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 OD1 or name ND2)) or (resid 78 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name OG1 or name CG2)) or (resid 79 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG1 or name CG2)) or REMARK 3 (resid 80 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD1 or name CD2 or name CE1 or name CE2 REMARK 3 or name CZ or name OH )) or (resid 81 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG or name CD1 or name REMARK 3 CD2)) or (resid 82 and (name N or name CA REMARK 3 or name C or name O or name CB or name CG REMARK 3 or name CD or name OE1 or name NE2)) or REMARK 3 (resid 83 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 SD or name CE )) or (resid 84 through 85 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name OD1 or REMARK 3 name ND2)) or (resid 86 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD1 or name CD2)) or REMARK 3 (resid 87 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name CE or name NZ )) or (resid 88 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD )) or REMARK 3 (resid 89 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name OE1 or name OE2)) or (resid 90 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name OD1 or REMARK 3 name OD2)) or (resid 91 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name OG1 or name CG2)) or (resid 92 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB )) or (resid 93 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG1 or name CG2)) or (resid 94 REMARK 3 through 95 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD1 or name CD2 or name CE1 or name CE2 REMARK 3 or name CZ or name OH )) or (resid 96 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name SG )) or (resid 97 REMARK 3 through 98 and (name N or name CA or name REMARK 3 C or name O or name CB )) or (resid 99 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD or REMARK 3 name OE1 or name OE2)) or (resid 100 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB or name CG or name CD1 or name REMARK 3 CD2 or name NE1 or name CE2 or name CE3 REMARK 3 or name CZ2 or name CZ3 or name CH2)) or REMARK 3 (resid 101 through 102 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name OD1 or name ND2)) or REMARK 3 (resid 103 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD1 or name CD2 or name CE1 or name CE2 REMARK 3 or name CZ )) or (resid 104 and (name N REMARK 3 or name CA or name C or name O )) or REMARK 3 (resid 105 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 CD or name NE or name CZ or name NH1 or REMARK 3 name NH2)) or (resid 106 and (name N or REMARK 3 name CA or name C or name O or name CB or REMARK 3 name CG or name CD1 or name CD2)) or REMARK 3 (resid 107 and (name N or name CA or name REMARK 3 C or name O or name CB or name SG )) or REMARK 3 (resid 108 and (name N or name CA or name REMARK 3 C or name O or name CB or name CG or name REMARK 3 SD or name CE )) or (resid 109 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG or name CD1 or name CD2 or REMARK 3 name CE1 or name CE2 or name CZ or name REMARK 3 OH )) or (resid 110 and (name N or name REMARK 3 CA or name C or name O or name CB or name REMARK 3 CG or name CD )) or (resid 111 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name CG or name OD1 or name OD2)) REMARK 3 or (resid 112 and (name N or name CA or REMARK 3 name C or name O or name CB or name CG or REMARK 3 name CD1 or name CD2 or name CE1 or name REMARK 3 CE2 or name CZ or name OH )) or (resid REMARK 3 113 and (name N or name CA or name C or REMARK 3 name O or name CB or name CG or name CD1 REMARK 3 or name CD2 or name NE1 or name CE2 or REMARK 3 name CE3 or name CZ2 or name CZ3 or name REMARK 3 CH2)) or (resid 114 and (name N or name REMARK 3 CA or name C or name O )) or (resid 115 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB or name CG or name CD or REMARK 3 name OE1 or name NE2)) or (resid 116 and REMARK 3 (name N or name CA or name C or name O )) REMARK 3 or (resid 117 and (name N or name CA or REMARK 3 name C or name O or name CB or name OG1 REMARK 3 or name CG2)) or (resid 118 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name CG or name CD or name OE1 or name REMARK 3 NE2)) or (resid 119 and (name N or name REMARK 3 CA or name C or name O or name CB or name REMARK 3 CG1 or name CG2)) or (resid 120 and (name REMARK 3 N or name CA or name C or name O or name REMARK 3 CB or name OG1 or name CG2)) or (resid REMARK 3 121 and (name N or name CA or name C or REMARK 3 name O or name CB or name CG1 or name CG2) REMARK 3 ) or (resid 122 through 123 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 or name OG )))) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 9HLL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 05-DEC-24. REMARK 100 THE DEPOSITION ID IS D_1292141261. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 17-SEP-23 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 : MAX IV REMARK 200 BEAMLINE : BIOMAX REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.9762 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : PIXEL REMARK 200 DETECTOR MANUFACTURER : DECTRIS EIGER2 S 16M REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XSCALE REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 33520 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.170 REMARK 200 RESOLUTION RANGE LOW (A) : 35.040 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.6 REMARK 200 DATA REDUNDANCY : 13.60 REMARK 200 R MERGE (I) : 0.07080 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 20.6400 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.17 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.23 REMARK 200 COMPLETENESS FOR SHELL (%) : 97.2 REMARK 200 DATA REDUNDANCY IN SHELL : 13.70 REMARK 200 R MERGE FOR SHELL (I) : 0.88070 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: SAD 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 (%): 48.60 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.39 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PEG PH 7.0, VAPOR DIFFUSION, SITTING REMARK 280 DROP, TEMPERATURE 291K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -X,Y,-Z+1/2 REMARK 290 4555 X,-Y,-Z REMARK 290 5555 X+1/2,Y+1/2,Z REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2 REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2 REMARK 290 8555 X+1/2,-Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 62.92750 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 62.92750 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 39.20100 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 63.72200 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 39.20100 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 63.72200 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 62.92750 REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 39.20100 REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 63.72200 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 62.92750 REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 39.20100 REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 63.72200 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 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: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D 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 GLY A 140 REMARK 465 ALA A 141 REMARK 465 MET A 142 REMARK 465 GLU A 143 REMARK 465 SER A 144 REMARK 465 PRO A 145 REMARK 465 GLN A 146 REMARK 465 GLN A 147 REMARK 465 GLN A 329 REMARK 465 GLU A 330 REMARK 465 LYS A 331 REMARK 465 GLY A 332 REMARK 465 PHE A 333 REMARK 465 ALA A 334 REMARK 465 ILE A 335 REMARK 465 GLU A 336 REMARK 465 GLY A 337 REMARK 465 LEU B 124 REMARK 465 GLU B 125 REMARK 465 HIS B 126 REMARK 465 HIS B 127 REMARK 465 HIS B 128 REMARK 465 HIS B 129 REMARK 465 HIS B 130 REMARK 465 HIS B 131 REMARK 465 LEU C 124 REMARK 465 GLU C 125 REMARK 465 HIS C 126 REMARK 465 HIS C 127 REMARK 465 HIS C 128 REMARK 465 HIS C 129 REMARK 465 HIS C 130 REMARK 465 HIS C 131 REMARK 465 HIS D 127 REMARK 465 HIS D 128 REMARK 465 HIS D 129 REMARK 465 HIS D 130 REMARK 465 HIS D 131 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 HOH A 428 O HOH C 220 2.10 REMARK 500 OD1 ASN A 317 O HOH A 401 2.17 REMARK 500 O HOH B 213 O HOH D 303 2.18 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 CYS D 96 CB CYS D 96 SG -0.124 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 CYS C 96 CA - CB - SG ANGL. DEV. = 7.1 DEGREES 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 LYS A 184 37.43 -90.21 REMARK 500 SER A 193 -111.22 -147.50 REMARK 500 ASN A 222 -177.74 63.58 REMARK 500 ARG A 224 -168.15 -73.75 REMARK 500 LYS A 226 68.55 -110.25 REMARK 500 ASN A 248 -0.67 65.25 REMARK 500 VAL B 49 -50.88 -124.85 REMARK 500 GLU B 56 -0.80 73.98 REMARK 500 LEU B 106 -126.46 56.35 REMARK 500 VAL C 49 -51.18 -122.88 REMARK 500 LEU D 106 -129.98 56.15 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 282 0.08 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 9HLL A 145 337 UNP P05555 ITAM_MOUSE 145 337 DBREF 9HLL B 2 131 PDB 9HLL 9HLL 2 131 DBREF 9HLL C 2 131 PDB 9HLL 9HLL 2 131 DBREF 9HLL D 2 131 PDB 9HLL 9HLL 2 131 SEQADV 9HLL GLY A 140 UNP P05555 EXPRESSION TAG SEQADV 9HLL ALA A 141 UNP P05555 EXPRESSION TAG SEQADV 9HLL MET A 142 UNP P05555 EXPRESSION TAG SEQADV 9HLL GLU A 143 UNP P05555 EXPRESSION TAG SEQADV 9HLL SER A 144 UNP P05555 EXPRESSION TAG SEQADV 9HLL GLY A 332 UNP P05555 ILE 332 CONFLICT SEQRES 1 A 198 GLY ALA MET GLU SER PRO GLN GLN GLU SER ASP ILE VAL SEQRES 2 A 198 PHE LEU ILE ASP GLY SER GLY SER ILE ASN ASN ILE ASP SEQRES 3 A 198 PHE GLN LYS MET LYS GLU PHE VAL SER THR VAL MET GLU SEQRES 4 A 198 GLN PHE LYS LYS SER LYS THR LEU PHE SER LEU MET GLN SEQRES 5 A 198 TYR SER ASP GLU PHE ARG ILE HIS PHE THR PHE ASN ASP SEQRES 6 A 198 PHE LYS ARG ASN PRO SER PRO ARG SER HIS VAL SER PRO SEQRES 7 A 198 ILE LYS GLN LEU ASN GLY ARG THR LYS THR ALA SER GLY SEQRES 8 A 198 ILE ARG LYS VAL VAL ARG GLU LEU PHE HIS LYS THR ASN SEQRES 9 A 198 GLY ALA ARG GLU ASN ALA ALA LYS ILE LEU VAL VAL ILE SEQRES 10 A 198 THR ASP GLY GLU LYS PHE GLY ASP PRO LEU ASP TYR LYS SEQRES 11 A 198 ASP VAL ILE PRO GLU ALA ASP ARG ALA GLY VAL ILE ARG SEQRES 12 A 198 TYR VAL ILE GLY VAL GLY ASN ALA PHE ASN LYS PRO GLN SEQRES 13 A 198 SER ARG ARG GLU LEU ASP THR ILE ALA SER LYS PRO ALA SEQRES 14 A 198 GLY GLU HIS VAL PHE GLN VAL ASP ASN PHE GLU ALA LEU SEQRES 15 A 198 ASN THR ILE GLN ASN GLN LEU GLN GLU LYS GLY PHE ALA SEQRES 16 A 198 ILE GLU GLY SEQRES 1 B 130 GLN VAL GLN LEU VAL GLU SER GLY GLY GLY LEU VAL GLN SEQRES 2 B 130 ALA GLY GLY SER LEU ARG LEU SER CYS THR THR SER GLY SEQRES 3 B 130 PHE THR PHE ASP ASP TYR ALA ILE GLY TRP PHE ARG GLN SEQRES 4 B 130 ALA PRO GLY LYS GLU ARG GLU GLY VAL SER CYS ILE SER SEQRES 5 B 130 SER SER GLU GLY LYS TYR TYR SER ASP SER ALA LYS GLY SEQRES 6 B 130 ARG PHE THR ILE SER SER ASP ASN ALA LYS ASN THR VAL SEQRES 7 B 130 TYR LEU GLN MET ASN ASN LEU LYS PRO GLU ASP THR ALA SEQRES 8 B 130 VAL TYR TYR CYS ALA ALA GLU TRP ASN ASN PHE GLY ARG SEQRES 9 B 130 LEU CYS MET TYR PRO ASP TYR TRP GLY GLN GLY THR GLN SEQRES 10 B 130 VAL THR VAL SER SER LEU GLU HIS HIS HIS HIS HIS HIS SEQRES 1 C 130 GLN VAL GLN LEU VAL GLU SER GLY GLY GLY LEU VAL GLN SEQRES 2 C 130 ALA GLY GLY SER LEU ARG LEU SER CYS THR THR SER GLY SEQRES 3 C 130 PHE THR PHE ASP ASP TYR ALA ILE GLY TRP PHE ARG GLN SEQRES 4 C 130 ALA PRO GLY LYS GLU ARG GLU GLY VAL SER CYS ILE SER SEQRES 5 C 130 SER SER GLU GLY LYS TYR TYR SER ASP SER ALA LYS GLY SEQRES 6 C 130 ARG PHE THR ILE SER SER ASP ASN ALA LYS ASN THR VAL SEQRES 7 C 130 TYR LEU GLN MET ASN ASN LEU LYS PRO GLU ASP THR ALA SEQRES 8 C 130 VAL TYR TYR CYS ALA ALA GLU TRP ASN ASN PHE GLY ARG SEQRES 9 C 130 LEU CYS MET TYR PRO ASP TYR TRP GLY GLN GLY THR GLN SEQRES 10 C 130 VAL THR VAL SER SER LEU GLU HIS HIS HIS HIS HIS HIS SEQRES 1 D 130 GLN VAL GLN LEU VAL GLU SER GLY GLY GLY LEU VAL GLN SEQRES 2 D 130 ALA GLY GLY SER LEU ARG LEU SER CYS THR THR SER GLY SEQRES 3 D 130 PHE THR PHE ASP ASP TYR ALA ILE GLY TRP PHE ARG GLN SEQRES 4 D 130 ALA PRO GLY LYS GLU ARG GLU GLY VAL SER CYS ILE SER SEQRES 5 D 130 SER SER GLU GLY LYS TYR TYR SER ASP SER ALA LYS GLY SEQRES 6 D 130 ARG PHE THR ILE SER SER ASP ASN ALA LYS ASN THR VAL SEQRES 7 D 130 TYR LEU GLN MET ASN ASN LEU LYS PRO GLU ASP THR ALA SEQRES 8 D 130 VAL TYR TYR CYS ALA ALA GLU TRP ASN ASN PHE GLY ARG SEQRES 9 D 130 LEU CYS MET TYR PRO ASP TYR TRP GLY GLN GLY THR GLN SEQRES 10 D 130 VAL THR VAL SER SER LEU GLU HIS HIS HIS HIS HIS HIS HET SO4 D 201 5 HET SO4 D 202 5 HET SO4 D 203 5 HETNAM SO4 SULFATE ION FORMUL 5 SO4 3(O4 S 2-) FORMUL 8 HOH *101(H2 O) HELIX 1 AA1 ASN A 162 PHE A 180 1 19 HELIX 2 AA2 THR A 201 ASN A 208 1 8 HELIX 3 AA3 SER A 210 SER A 216 1 7 HELIX 4 AA4 LYS A 226 GLU A 237 1 12 HELIX 5 AA5 HIS A 240 GLY A 244 5 5 HELIX 6 AA6 ASP A 267 ASP A 270 5 4 HELIX 7 AA7 VAL A 271 ALA A 278 1 8 HELIX 8 AA8 LYS A 293 ALA A 304 1 12 HELIX 9 AA9 PRO A 307 GLU A 310 5 4 HELIX 10 AB1 PHE A 318 LEU A 328 1 11 HELIX 11 AB2 THR B 29 ASP B 31 5 3 HELIX 12 AB3 LYS B 87 THR B 91 5 5 HELIX 13 AB4 THR C 29 ASP C 31 5 3 HELIX 14 AB5 LYS C 87 THR C 91 5 5 HELIX 15 AB6 ASN C 102 GLY C 104 5 3 HELIX 16 AB7 THR D 29 ASP D 31 5 3 HELIX 17 AB8 LYS D 87 THR D 91 5 5 SHEET 1 AA1 6 PHE A 196 PHE A 200 0 SHEET 2 AA1 6 THR A 185 TYR A 192 -1 N GLN A 191 O ARG A 197 SHEET 3 AA1 6 SER A 149 ASP A 156 1 N ILE A 151 O LEU A 186 SHEET 4 AA1 6 ALA A 250 THR A 257 1 O ILE A 252 N VAL A 152 SHEET 5 AA1 6 VAL A 280 GLY A 286 1 O TYR A 283 N LEU A 253 SHEET 6 AA1 6 VAL A 312 GLN A 314 1 O PHE A 313 N VAL A 284 SHEET 1 AA2 4 GLN B 4 SER B 8 0 SHEET 2 AA2 4 LEU B 19 SER B 26 -1 O THR B 24 N VAL B 6 SHEET 3 AA2 4 THR B 78 MET B 83 -1 O LEU B 81 N LEU B 21 SHEET 4 AA2 4 PHE B 68 ASP B 73 -1 N ASP B 73 O THR B 78 SHEET 1 AA3 6 GLY B 11 GLN B 14 0 SHEET 2 AA3 6 THR B 117 SER B 122 1 O THR B 120 N GLY B 11 SHEET 3 AA3 6 ALA B 92 TRP B 100 -1 N TYR B 94 O THR B 117 SHEET 4 AA3 6 TYR B 33 GLN B 40 -1 N GLN B 40 O VAL B 93 SHEET 5 AA3 6 GLU B 47 ILE B 52 -1 O VAL B 49 N TRP B 37 SHEET 6 AA3 6 LYS B 58 TYR B 60 -1 O TYR B 59 N CYS B 51 SHEET 1 AA4 4 GLY B 11 GLN B 14 0 SHEET 2 AA4 4 THR B 117 SER B 122 1 O THR B 120 N GLY B 11 SHEET 3 AA4 4 ALA B 92 TRP B 100 -1 N TYR B 94 O THR B 117 SHEET 4 AA4 4 TYR B 112 TRP B 113 -1 O TYR B 112 N ALA B 98 SHEET 1 AA5 4 GLN C 4 SER C 8 0 SHEET 2 AA5 4 LEU C 19 SER C 26 -1 O THR C 24 N VAL C 6 SHEET 3 AA5 4 THR C 78 MET C 83 -1 O MET C 83 N LEU C 19 SHEET 4 AA5 4 PHE C 68 ASP C 73 -1 N ASP C 73 O THR C 78 SHEET 1 AA6 6 GLY C 11 GLN C 14 0 SHEET 2 AA6 6 THR C 117 SER C 122 1 O THR C 120 N GLY C 11 SHEET 3 AA6 6 ALA C 92 TRP C 100 -1 N TYR C 94 O THR C 117 SHEET 4 AA6 6 TYR C 33 GLN C 40 -1 N ALA C 34 O GLU C 99 SHEET 5 AA6 6 GLU C 47 SER C 53 -1 O VAL C 49 N TRP C 37 SHEET 6 AA6 6 GLY C 57 TYR C 60 -1 O TYR C 59 N CYS C 51 SHEET 1 AA7 4 GLY C 11 GLN C 14 0 SHEET 2 AA7 4 THR C 117 SER C 122 1 O THR C 120 N GLY C 11 SHEET 3 AA7 4 ALA C 92 TRP C 100 -1 N TYR C 94 O THR C 117 SHEET 4 AA7 4 TYR C 112 TRP C 113 -1 N TYR C 112 O ALA C 98 SHEET 1 AA8 4 GLN D 4 SER D 8 0 SHEET 2 AA8 4 LEU D 19 SER D 26 -1 O SER D 22 N SER D 8 SHEET 3 AA8 4 THR D 78 MET D 83 -1 O MET D 83 N LEU D 19 SHEET 4 AA8 4 PHE D 68 ASP D 73 -1 N ASP D 73 O THR D 78 SHEET 1 AA9 6 GLY D 11 GLN D 14 0 SHEET 2 AA9 6 THR D 117 SER D 122 1 O SER D 122 N VAL D 13 SHEET 3 AA9 6 ALA D 92 TRP D 100 -1 N TYR D 94 O THR D 117 SHEET 4 AA9 6 TYR D 33 GLN D 40 -1 N ALA D 34 O GLU D 99 SHEET 5 AA9 6 GLU D 47 SER D 53 -1 O GLU D 47 N ARG D 39 SHEET 6 AA9 6 GLY D 57 TYR D 60 -1 O TYR D 59 N CYS D 51 SHEET 1 AB1 4 GLY D 11 GLN D 14 0 SHEET 2 AB1 4 THR D 117 SER D 122 1 O SER D 122 N VAL D 13 SHEET 3 AB1 4 ALA D 92 TRP D 100 -1 N TYR D 94 O THR D 117 SHEET 4 AB1 4 TYR D 112 TRP D 113 -1 O TYR D 112 N ALA D 98 SSBOND 1 CYS B 23 CYS B 96 1555 1555 2.03 SSBOND 2 CYS B 51 CYS B 107 1555 1555 2.06 SSBOND 3 CYS C 23 CYS C 96 1555 1555 2.04 SSBOND 4 CYS C 51 CYS C 107 1555 1555 2.03 SSBOND 5 CYS D 23 CYS D 96 1555 1555 2.06 SSBOND 6 CYS D 51 CYS D 107 1555 1555 2.04 CISPEP 1 LYS A 306 PRO A 307 0 -2.11 CRYST1 78.402 127.444 125.855 90.00 90.00 90.00 C 2 2 21 24 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.012755 0.000000 0.000000 0.00000 SCALE2 0.000000 0.007847 0.000000 0.00000 SCALE3 0.000000 0.000000 0.007946 0.00000 MTRIX1 1 0.222815 0.442511 -0.868641 18.06052 1 MTRIX2 1 -0.648970 -0.597578 -0.470891 -38.46072 1 MTRIX3 1 -0.727455 0.668644 0.154027 -4.01403 1 MTRIX1 2 0.329754 0.795294 0.508694 13.24454 1 MTRIX2 2 0.766934 -0.539882 0.346900 -58.56949 1 MTRIX3 2 0.550522 0.275743 -0.787967 53.10151 1