REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.LAUWEREYS,M.ARBABI GHAHROUDI,A.DESMYTER,J.KINNE, REMARK 1 AUTH 2 W.HOLZER,E.DE GENST,L.WYNS,S.MUYLDERMANS REMARK 1 TITL POTENT ENZYME INHIBITORS DERIVED FROM DROMEDARY REMARK 1 TITL 2 HEAVY-CHAIN ANTIBODIES. REMARK 1 REF EMBO J. V. 17 3512 1998 REMARK 1 REFN ISSN 0261-4189 REMARK 1 DOI 10.1093/EMBOJ/17.13.3512 REMARK 1 REFERENCE 2 REMARK 1 AUTH M.QIAN,R.HASER,F.PAYAN REMARK 1 TITL STRUCTURE AND MOLECULAR MODEL REFINEMENT OF PIG REMARK 1 TITL 2 PANCREATIC ALPHA-AMYLASE AT 2.1 A RESOLUTION REMARK 1 REF J.MOL.BIOL. V. 231 785 1993 REMARK 1 REFN ISSN 0022-2836 REMARK 1 DOI 10.1006/JMBI.1993.1326 REMARK 2 REMARK 2 RESOLUTION. 1.60 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 0.9 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 REFINEMENT TARGET : ENGH AND HUBER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 29.34 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 1228117.080 REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 95.1 REMARK 3 NUMBER OF REFLECTIONS : 168160 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.205 REMARK 3 FREE R VALUE : 0.229 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 1.900 REMARK 3 FREE R VALUE TEST SET COUNT : 3337 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.004 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 10 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.60 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.66 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 85.10 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 15241 REMARK 3 BIN R VALUE (WORKING SET) : 0.2280 REMARK 3 BIN FREE R VALUE : 0.2430 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 1.10 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 165 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.019 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 9574 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 1377 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 16.60 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 18.70 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 6.65000 REMARK 3 B22 (A**2) : -2.76000 REMARK 3 B33 (A**2) : -3.89000 REMARK 3 B12 (A**2) : -0.47000 REMARK 3 B13 (A**2) : -1.99000 REMARK 3 B23 (A**2) : -3.06000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.19 REMARK 3 ESD FROM SIGMAA (A) : 0.07 REMARK 3 LOW RESOLUTION CUTOFF (A) : 10.00 REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.22 REMARK 3 ESD FROM C-V SIGMAA (A) : 0.13 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.020 REMARK 3 BOND ANGLES (DEGREES) : 2.30 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 25.80 REMARK 3 IMPROPER ANGLES (DEGREES) : 1.53 REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : FLAT MODEL REMARK 3 KSOL : 0.36 REMARK 3 BSOL : 53.06 REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM REMARK 3 PARAMETER FILE 2 : WATER_REP.PARAM REMARK 3 PARAMETER FILE 3 : ION.PARAM REMARK 3 PARAMETER FILE 4 : NULL REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP REMARK 3 TOPOLOGY FILE 2 : ION.TOP REMARK 3 TOPOLOGY FILE 3 : WATER.TOP REMARK 3 TOPOLOGY FILE 4 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1KXV COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-MAR-02. REMARK 100 THE RCSB ID CODE IS RCSB015449. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 20-NOV-00 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 5.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ESRF REMARK 200 BEAMLINE : ID14-2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.98 REMARK 200 MONOCHROMATOR : DIAMOND REMARK 200 OPTICS : DIAMOND REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : CCP4 (SCALA) REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 175069 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.600 REMARK 200 RESOLUTION RANGE LOW (A) : 30.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 97.0 REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : 0.07400 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 4.6000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.69 REMARK 200 COMPLETENESS FOR SHELL (%) : 95.0 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : 0.13700 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 2.000 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: AMORE REMARK 200 STARTING MODEL: PDB ENTRY 1FJH, PDB ENTRY 1QD0 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 52.79 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.61 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PEG4000 32%, NA CITRATE 0.1M & REMARK 280 AMMONIUM ACETATE 0.2M, PH 5.0, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 293K 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: 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: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, 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 GLN C 1 REMARK 465 SER C 121 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 LYS A 243 CG CD CE NZ REMARK 470 ARG A 343 CG CD NE CZ NH1 NH2 REMARK 470 ARG B 343 CG CD NE CZ NH1 NH2 REMARK 470 ILE B 465 CG1 CG2 CD1 REMARK 470 TYR B 468 CG CD1 CD2 CE1 CE2 CZ OH 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 OE1 GLU B 282 O HOH B 626 1.66 REMARK 500 OD2 ASP D 61 O HOH D 159 1.87 REMARK 500 O HOH B 690 O HOH B 799 2.02 REMARK 500 N GLN A 1 O PRO A 228 2.03 REMARK 500 O HOH B 742 O HOH B 805 2.13 REMARK 500 ND2 ASN B 355 O HOH B 805 2.15 REMARK 500 O LEU B 170 CD ARG B 176 2.15 REMARK 500 O ASN B 355 O HOH B 826 2.15 REMARK 500 OD1 ASN A 347 O HOH A 838 2.16 REMARK 500 O HOH B 579 O HOH B 826 2.17 REMARK 500 OD1 ASP D 33 O HOH D 128 2.18 REMARK 500 O LEU A 170 CD ARG A 176 2.19 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 GLN D 1 C VAL D 2 N -0.154 REMARK 500 GLY D 8 C GLY D 9 N -0.434 REMARK 500 SER D 121 C SER D 121 OXT 0.634 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 ARG A 10 NE - CZ - NH1 ANGL. DEV. = -8.4 DEGREES REMARK 500 ARG A 10 NE - CZ - NH2 ANGL. DEV. = 7.8 DEGREES REMARK 500 CYS A 70 CA - CB - SG ANGL. DEV. = 6.7 DEGREES REMARK 500 ARG A 72 CD - NE - CZ ANGL. DEV. = 9.4 DEGREES REMARK 500 ARG A 72 NE - CZ - NH1 ANGL. DEV. = -8.3 DEGREES REMARK 500 ARG A 72 NE - CZ - NH2 ANGL. DEV. = 8.1 DEGREES REMARK 500 ARG A 92 CB - CG - CD ANGL. DEV. = 18.7 DEGREES REMARK 500 ARG A 92 CD - NE - CZ ANGL. DEV. = 9.9 DEGREES REMARK 500 ARG A 92 NE - CZ - NH1 ANGL. DEV. = -7.6 DEGREES REMARK 500 ARG A 92 NE - CZ - NH2 ANGL. DEV. = 7.3 DEGREES REMARK 500 ARG A 176 CB - CG - CD ANGL. DEV. = 21.0 DEGREES REMARK 500 ARG A 176 NE - CZ - NH1 ANGL. DEV. = -8.5 DEGREES REMARK 500 ARG A 176 NE - CZ - NH2 ANGL. DEV. = 8.1 DEGREES REMARK 500 ARG A 195 CD - NE - CZ ANGL. DEV. = 10.4 DEGREES REMARK 500 ARG A 195 NE - CZ - NH1 ANGL. DEV. = -10.5 DEGREES REMARK 500 ARG A 195 NE - CZ - NH2 ANGL. DEV. = 10.3 DEGREES REMARK 500 GLY A 225 C - N - CA ANGL. DEV. = -18.2 DEGREES REMARK 500 ARG A 252 CB - CG - CD ANGL. DEV. = 20.4 DEGREES REMARK 500 ARG A 252 CD - NE - CZ ANGL. DEV. = 13.7 DEGREES REMARK 500 ARG A 252 NE - CZ - NH1 ANGL. DEV. = -9.6 DEGREES REMARK 500 ARG A 252 NE - CZ - NH2 ANGL. DEV. = 9.9 DEGREES REMARK 500 LEU A 293 CA - CB - CG ANGL. DEV. = -21.1 DEGREES REMARK 500 ARG A 389 CG - CD - NE ANGL. DEV. = -15.7 DEGREES REMARK 500 ARG A 389 NE - CZ - NH1 ANGL. DEV. = -6.4 DEGREES REMARK 500 ARG A 389 NE - CZ - NH2 ANGL. DEV. = 5.9 DEGREES REMARK 500 VAL A 395 CG1 - CB - CG2 ANGL. DEV. = 10.6 DEGREES REMARK 500 ARG A 421 NE - CZ - NH1 ANGL. DEV. = -5.9 DEGREES REMARK 500 ARG A 421 NE - CZ - NH2 ANGL. DEV. = 6.4 DEGREES REMARK 500 ARG B 10 NE - CZ - NH1 ANGL. DEV. = -3.9 DEGREES REMARK 500 ARG B 10 NE - CZ - NH2 ANGL. DEV. = 5.4 DEGREES REMARK 500 CYS B 70 CA - CB - SG ANGL. DEV. = 11.6 DEGREES REMARK 500 ARG B 72 NE - CZ - NH1 ANGL. DEV. = -6.8 DEGREES REMARK 500 ARG B 72 NE - CZ - NH2 ANGL. DEV. = 6.6 DEGREES REMARK 500 ARG B 176 CB - CG - CD ANGL. DEV. = 17.3 DEGREES REMARK 500 ARG B 176 CD - NE - CZ ANGL. DEV. = 9.0 DEGREES REMARK 500 ARG B 176 NE - CZ - NH1 ANGL. DEV. = -7.6 DEGREES REMARK 500 ARG B 176 NE - CZ - NH2 ANGL. DEV. = 9.4 DEGREES REMARK 500 ARG B 195 NE - CZ - NH1 ANGL. DEV. = -5.4 DEGREES REMARK 500 ARG B 195 NE - CZ - NH2 ANGL. DEV. = 6.0 DEGREES REMARK 500 ARG B 252 CB - CG - CD ANGL. DEV. = 18.8 DEGREES REMARK 500 ARG B 252 CD - NE - CZ ANGL. DEV. = 11.9 DEGREES REMARK 500 ARG B 252 NE - CZ - NH1 ANGL. DEV. = -9.7 DEGREES REMARK 500 ARG B 252 NE - CZ - NH2 ANGL. DEV. = 9.7 DEGREES REMARK 500 ASP B 290 CB - CG - OD1 ANGL. DEV. = -9.4 DEGREES REMARK 500 ASP B 290 CB - CG - OD2 ANGL. DEV. = 11.3 DEGREES REMARK 500 LEU B 293 CA - CB - CG ANGL. DEV. = -20.1 DEGREES REMARK 500 ARG B 389 NE - CZ - NH1 ANGL. DEV. = -5.5 DEGREES REMARK 500 ARG B 389 NE - CZ - NH2 ANGL. DEV. = 4.9 DEGREES REMARK 500 ARG C 39 NE - CZ - NH2 ANGL. DEV. = 3.7 DEGREES REMARK 500 ARG C 45 NE - CZ - NH2 ANGL. DEV. = -3.1 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 61 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 TYR A 31 -59.66 -143.57 REMARK 500 MET A 102 -150.89 -107.26 REMARK 500 ASP A 402 121.15 -39.33 REMARK 500 SER A 414 -106.91 -135.67 REMARK 500 ASP A 433 41.48 -91.55 REMARK 500 ASN A 460 40.87 -96.80 REMARK 500 PRO A 486 41.25 -82.01 REMARK 500 TYR B 31 -58.66 -143.60 REMARK 500 MET B 102 -148.28 -110.17 REMARK 500 VAL B 129 -60.86 -90.32 REMARK 500 ALA B 224 -104.28 -20.27 REMARK 500 SER B 414 -106.18 -134.36 REMARK 500 ASP B 433 42.48 -92.07 REMARK 500 ASN B 460 56.71 -101.29 REMARK 500 PRO B 486 38.32 -82.55 REMARK 500 ASN C 27 93.89 -161.40 REMARK 500 LYS C 75 151.53 -49.79 REMARK 500 ALA C 91 172.92 175.75 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 TYR A 468 0.07 SIDE_CHAIN REMARK 500 ARG C 39 0.11 SIDE_CHAIN REMARK 500 ARG C 45 0.08 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1KXQ RELATED DB: PDB REMARK 900 CAMELID VHH DOMAIN IN COMPLEX WITH PORCINE PANCREATIC ALPHA REMARK 900 -AMYLASE REMARK 900 RELATED ID: 1KXT RELATED DB: PDB REMARK 900 CAMELID VHH DOMAINS IN COMPLEX WITH PORCINE PANCREATIC REMARK 900 ALPHA-AMYLASE REMARK 999 REMARK 999 SEQUENCE REMARK 999 THE DISCREPANCY BETWEEN THE SEQUENCE OF THIS REMARK 999 ENTRY AND THE DATABASE REFERENCE IS EXPLAINED REMARK 999 IN REFERENCE 2 GIVEN ABOVE. REMARK 999 REMARK 999 REMARK 999 AN APPROPRIATE SEQUENCE DATABASE REFERENCE REMARK 999 FOR THE ANTIBODY CAMELID VHH DOMAIN CAB10 , CHAINS REMARK 999 C AND D, WAS NOT AVAILABLE AT THE TIME REMARK 999 OF PROCESSING.