REMARK 2 REMARK 2 RESOLUTION. 2.80 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE) REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE- REMARK 3 : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO, REMARK 3 : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL REMARK 3 : MORIARTY,REETAL PAI,RANDY READ,JANE REMARK 3 : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM REMARK 3 : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH, REMARK 3 : LAURENT STORONI,TOM TERWILLIGER,PETER REMARK 3 : ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.80 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 46.04 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 2.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.8 REMARK 3 NUMBER OF REFLECTIONS : 29999 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.205 REMARK 3 R VALUE (WORKING SET) : 0.204 REMARK 3 FREE R VALUE : 0.231 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.110 REMARK 3 FREE R VALUE TEST SET COUNT : 1534 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 46.0466 - 6.2183 0.99 2773 134 0.2420 0.3646 REMARK 3 2 6.2183 - 4.9375 1.00 2640 145 0.1951 0.2158 REMARK 3 3 4.9375 - 4.3139 1.00 2585 153 0.1585 0.1714 REMARK 3 4 4.3139 - 3.9197 1.00 2602 137 0.1710 0.1846 REMARK 3 5 3.9197 - 3.6389 1.00 2570 140 0.1826 0.1705 REMARK 3 6 3.6389 - 3.4244 1.00 2563 145 0.1908 0.2080 REMARK 3 7 3.4244 - 3.2530 1.00 2552 137 0.1983 0.2587 REMARK 3 8 3.2530 - 3.1114 1.00 2567 133 0.2193 0.2244 REMARK 3 9 3.1114 - 2.9917 1.00 2548 133 0.2335 0.2356 REMARK 3 10 2.9917 - 2.8884 1.00 2535 137 0.2369 0.2641 REMARK 3 11 2.8884 - 2.7981 0.99 2530 140 0.2596 0.2937 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 : 0.32 REMARK 3 B_SOL : 29.65 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 2.830 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.260 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 26.16 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.04920 REMARK 3 B22 (A**2) : 0.04920 REMARK 3 B33 (A**2) : -0.09850 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 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 : 0.006 6889 REMARK 3 ANGLE : 1.292 9392 REMARK 3 CHIRALITY : 0.058 1069 REMARK 3 PLANARITY : 0.004 1186 REMARK 3 DIHEDRAL : 16.668 2451 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3RA7 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 07-APR-11. REMARK 100 THE RCSB ID CODE IS RCSB064683. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 11-SEP-09 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 4.6 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : SLS REMARK 200 BEAMLINE : X06SA REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.9795 REMARK 200 MONOCHROMATOR : SI 111 REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 225 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XSCALE REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 30038 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.798 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 70.5 REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.80 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.97 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.1 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: 3CFD REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 59.91 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.07 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 60%(V/V) 2-METHYL-1,3-PROPANDIOL(MPD), REMARK 280 0.1M SODIUM ACETATE, 5MM CACL2, PH 4.6, VAPOR DIFFUSION, HANGING REMARK 280 DROP, TEMPERATURE 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 42 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z REMARK 290 3555 -Y+1/2,X+1/2,Z+1/2 REMARK 290 4555 Y+1/2,-X+1/2,Z+1/2 REMARK 290 5555 -X+1/2,Y+1/2,-Z+1/2 REMARK 290 6555 X+1/2,-Y+1/2,-Z+1/2 REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,-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 0.00000 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 69.00650 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 69.00650 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 61.80850 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 69.00650 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 69.00650 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 61.80850 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 69.00650 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 69.00650 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 61.80850 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 69.00650 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 69.00650 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 61.80850 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3350 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20150 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -26.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: L, H 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3380 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19790 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -27.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: M, I REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 GLY L 212 REMARK 465 GLU L 213 REMARK 465 CYS L 214 REMARK 465 ASP H 226 REMARK 465 CYS H 227 REMARK 465 GLY H 228 REMARK 465 GLY M 212 REMARK 465 GLU M 213 REMARK 465 CYS M 214 REMARK 465 ASP I 226 REMARK 465 CYS I 227 REMARK 465 GLY I 228 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 THR M 74 CG2 REMARK 475 REMARK 475 ZERO OCCUPANCY RESIDUES REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO OCCUPANCY. REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES MAY NOT REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 475 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE) REMARK 475 M RES C SSEQI REMARK 475 SER H 140 REMARK 475 ALA H 141 REMARK 475 ALA H 142 REMARK 475 GLN H 143 REMARK 475 GLY I 139 REMARK 475 SER I 140 REMARK 475 ALA I 141 REMARK 475 ALA I 142 REMARK 475 GLN I 143 REMARK 480 REMARK 480 ZERO OCCUPANCY ATOM REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 480 M RES C SSEQI ATOMS REMARK 480 SER L 9 OG REMARK 480 SER L 10 OG REMARK 480 LEU L 11 CD1 CD2 REMARK 480 SER L 14 OG REMARK 480 LEU L 15 CD1 CD2 REMARK 480 ASP L 17 OD1 OD2 REMARK 480 ARG L 18 NE CZ NH1 NH2 REMARK 480 SER L 22 OG REMARK 480 LYS L 30 CD CE NZ REMARK 480 ARG L 65 NE CZ NH1 NH2 REMARK 480 ARG L 80 CZ NH1 NH2 REMARK 480 ILE L 83 CD1 REMARK 480 ILE L 92 CD1 REMARK 480 LYS L 103 NZ REMARK 480 ILE L 106 CD1 REMARK 480 SER L 127 OG REMARK 480 LYS L 142 CE NZ REMARK 480 ASN L 145 CB CG OD1 ND2 REMARK 480 VAL L 146 CG1 CG2 REMARK 480 GLU L 154 CG CD OE1 OE2 REMARK 480 GLN L 156 CD OE1 NE2 REMARK 480 ASN L 157 CG OD1 ND2 REMARK 480 LEU L 160 CD1 CD2 REMARK 480 ASP L 165 OD1 OD2 REMARK 480 SER L 168 CB OG REMARK 480 LYS L 169 CB CG CD CE NZ REMARK 480 LEU L 181 CD1 REMARK 480 LYS L 183 CD CE NZ REMARK 480 ASP L 184 OD1 OD2 REMARK 480 ARG L 188 CZ NH1 NH2 REMARK 480 ASN L 190 OD1 ND2 REMARK 480 LYS L 199 CE NZ REMARK 480 SER L 203 OG REMARK 480 SER L 208 OG REMARK 480 ASN L 210 CG OD1 ND2 REMARK 480 GLU H 1 CB CG CD OE1 OE2 REMARK 480 LYS H 13 CE NZ REMARK 480 ARG H 44 NE CZ NH1 NH2 REMARK 480 LYS H 76 CE NZ REMARK 480 LYS H 127 NZ REMARK 480 GLY H 139 C O REMARK 480 THR H 144 C O CB OG1 CG2 REMARK 480 ASN H 145 N CG OD1 ND2 REMARK 480 SER H 146 CB OG REMARK 480 LYS H 155 NZ REMARK 480 SER H 170 OG REMARK 480 SER H 172 OG REMARK 480 SER H 173 OG REMARK 480 GLU H 203 CD OE1 OE2 REMARK 480 LYS H 217 NZ REMARK 480 ARG H 225 CD NE CZ NH1 NH2 REMARK 480 LYS M 30 CE NZ REMARK 480 LYS M 45 NZ REMARK 480 ARG M 65 CD NE CZ NH1 NH2 REMARK 480 SER M 67 OG REMARK 480 ARG M 80 CZ NH1 NH2 REMARK 480 GLU M 81 CD OE1 OE2 REMARK 480 ILE M 92 CD1 REMARK 480 LYS M 103 NZ REMARK 480 LYS M 142 CD CE NZ REMARK 480 ASP M 143 OD1 OD2 REMARK 480 LYS M 147 NZ REMARK 480 LYS M 149 CE NZ REMARK 480 SER M 153 OG REMARK 480 GLN M 156 CB CG CD OE1 NE2 REMARK 480 ASN M 157 OD1 ND2 REMARK 480 SER M 168 OG REMARK 480 LYS M 169 CG CD CE NZ REMARK 480 LYS M 183 CE NZ REMARK 480 SER M 191 OG REMARK 480 GLU M 195 OE1 OE2 REMARK 480 SER M 203 OG REMARK 480 ILE M 205 CD1 REMARK 480 ASN M 210 OD1 ND2 REMARK 480 LYS I 13 NZ REMARK 480 GLU I 42 OE1 OE2 REMARK 480 LYS I 76 NZ REMARK 480 TYR I 105 OH REMARK 480 LYS I 107 NZ REMARK 480 LYS I 127 NZ REMARK 480 THR I 144 N OG1 CG2 REMARK 480 ASN I 145 OD1 ND2 REMARK 480 VAL I 148 CG1 CG2 REMARK 480 SER I 172 OG REMARK 480 SER I 184 OG REMARK 480 LYS I 220 NZ REMARK 480 ARG I 225 CZ NH1 NH2 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 LYS M 183 O TYR M 186 2.05 REMARK 500 O ASN H 145 OG SER H 197 2.11 REMARK 500 O LEU L 33 O TYR L 50 2.17 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 L 30 -114.27 53.57 REMARK 500 LEU L 47 -63.81 -105.33 REMARK 500 TYR L 50 -150.70 45.76 REMARK 500 SER L 52 24.44 -148.94 REMARK 500 THR L 200 -87.80 -68.95 REMARK 500 TYR H 110 43.36 -93.89 REMARK 500 GLN H 143 42.29 -108.16 REMARK 500 ASN H 145 -77.25 -165.97 REMARK 500 SER H 146 -52.61 -24.23 REMARK 500 PRO H 159 -153.24 -91.92 REMARK 500 SER H 184 32.90 72.35 REMARK 500 GLU H 203 165.45 65.56 REMARK 500 LYS M 30 -124.43 52.28 REMARK 500 LEU M 47 -63.23 -105.57 REMARK 500 TYR M 50 -125.23 47.17 REMARK 500 SER M 52 19.98 -150.27 REMARK 500 PRO M 59 153.42 -49.71 REMARK 500 SER M 67 138.38 -176.68 REMARK 500 ASN M 77 58.69 71.99 REMARK 500 GLU M 187 -9.46 121.89 REMARK 500 ASN I 43 15.81 80.67 REMARK 500 SER I 140 85.62 58.81 REMARK 500 ALA I 142 -92.83 -82.11 REMARK 500 THR I 144 36.16 -144.73 REMARK 500 PRO I 159 -154.55 -102.24 REMARK 500 GLN I 183 114.17 -161.57 REMARK 500 PRO I 201 31.51 -94.97 REMARK 500 REMARK 500 REMARK: NULL REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH H 243 DISTANCE = 5.63 ANGSTROMS REMARK 525 HOH H 249 DISTANCE = 6.77 ANGSTROMS REMARK 525 HOH H 283 DISTANCE = 7.67 ANGSTROMS REMARK 525 HOH H 331 DISTANCE = 6.07 ANGSTROMS REMARK 525 HOH I 298 DISTANCE = 6.10 ANGSTROMS REMARK 525 HOH I 304 DISTANCE = 5.04 ANGSTROMS REMARK 525 HOH I 342 DISTANCE = 5.38 ANGSTROMS REMARK 525 HOH L 288 DISTANCE = 5.48 ANGSTROMS REMARK 525 HOH M 250 DISTANCE = 5.15 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE DOG L 3123 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE DOG M 3123