REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 3.10 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 98.0 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.10 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 35.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : 71662 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) : 0.233 REMARK 3 FREE R VALUE : 0.285 REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : 2325 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 13167 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 3 REMARK 3 SOLVENT ATOMS : 0 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL 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 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.014 REMARK 3 BOND ANGLES (DEGREES) : 1.89 REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL 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 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 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: FOR NCS THE FOLLOWING 3 CHAIN GROUPS REMARK 3 WERE USED: A) A, H, L, B) B,K, X C) C, M, Y. THE FINAL RMS REMARK 3 DEVIATION OF MAIN CHAIN ATOMS BETWEEN GROUPS IS 0.18 ANGSTROM. REMARK 4 REMARK 4 1I9R COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-MAR-01. REMARK 100 THE RCSB ID CODE IS RCSB013082. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 11-NOV-99 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 6.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RU200 REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : MIRRORS REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS IIC REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 46508 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.100 REMARK 200 RESOLUTION RANGE LOW (A) : 35.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 96.1 REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : 0.07600 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 7.5200 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.10 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.21 REMARK 200 COMPLETENESS FOR SHELL (%) : 87.7 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : 0.18800 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 1.970 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 1ALY REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 60.70 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.10 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG MME 550, 0.1 M MES, 0.01 M REMARK 280 ZINC SULFATE, PH 6.5, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1 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 X+1/2,Y+1/2,Z REMARK 290 4555 -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 0.00000 REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 112.24000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 64.95500 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 112.24000 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 64.95500 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 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: NONAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, H, L, K, M, X, Y 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 116 REMARK 465 ASP A 117 REMARK 465 GLN A 118 REMARK 465 GLY B 116 REMARK 465 ASP B 117 REMARK 465 GLN B 118 REMARK 465 GLY C 116 REMARK 465 ASP C 117 REMARK 465 GLN C 118 REMARK 465 GLY L 216 REMARK 465 GLU L 217 REMARK 465 CYS L 218 REMARK 465 GLY M 216 REMARK 465 GLU M 217 REMARK 465 CYS M 218 REMARK 465 GLY Y 216 REMARK 465 GLU Y 217 REMARK 465 CYS Y 218 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 ASN A 119 REMARK 475 ASN B 119 REMARK 475 ASN C 119 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 LYS H 214 CB CG CD CE NZ REMARK 480 LYS H 215 CB CG CD CE NZ REMARK 480 LYS H 219 CB CG CD CE NZ REMARK 480 LYS K 214 CB CG CD CE NZ REMARK 480 LYS K 215 CB CG CD CE NZ REMARK 480 LYS K 219 CB CG CD CE NZ REMARK 480 LYS X 214 CB CG CD CE NZ REMARK 480 LYS X 215 CB CG CD CE NZ REMARK 480 LYS X 219 CB CG CD CE NZ 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 OE2 GLU M 17 NZ LYS M 111 2.05 REMARK 500 OE2 GLU L 17 NZ LYS L 111 2.16 REMARK 500 OE2 GLU Y 17 NZ LYS Y 111 2.18 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 NH1 ARG M 24 NH2 ARG M 24 2655 2.03 REMARK 500 NH2 ARG L 24 NH2 ARG Y 24 4555 2.06 REMARK 500 NH2 ARG L 24 NH1 ARG Y 24 4555 2.11 REMARK 500 NH1 ARG L 24 NH2 ARG Y 24 4555 2.13 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 LEU A 206 CA - CB - CG ANGL. DEV. = 18.2 DEGREES REMARK 500 LEU C 206 CA - CB - CG ANGL. DEV. = 14.4 DEGREES REMARK 500 LEU H 129 N - CA - C ANGL. DEV. = -17.5 DEGREES REMARK 500 LEU H 143 CA - CB - CG ANGL. DEV. = 15.9 DEGREES REMARK 500 CYS H 201 CA - CB - SG ANGL. DEV. = 7.3 DEGREES REMARK 500 ARG L 24 NE - CZ - NH2 ANGL. DEV. = -5.6 DEGREES REMARK 500 LEU K 129 N - CA - C ANGL. DEV. = -17.3 DEGREES REMARK 500 LEU X 129 N - CA - C ANGL. DEV. = -18.6 DEGREES REMARK 500 LEU X 143 CA - CB - CG ANGL. DEV. = 14.4 DEGREES REMARK 500 ARG Y 24 NE - CZ - NH2 ANGL. DEV. = -4.5 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 133 173.76 -46.80 REMARK 500 LYS A 143 -165.32 -127.23 REMARK 500 MET A 148 83.10 -160.91 REMARK 500 ASN A 150 -177.11 174.63 REMARK 500 ARG A 181 -74.02 -62.66 REMARK 500 ALA A 183 -89.01 -28.15 REMARK 500 SER A 185 -88.95 41.24 REMARK 500 GLN A 186 -130.88 37.27 REMARK 500 PRO A 188 -179.54 -64.94 REMARK 500 GLU A 202 -171.71 -53.75 REMARK 500 ARG A 203 150.38 176.51 REMARK 500 HIS A 212 130.62 -28.93 REMARK 500 ALA A 215 106.49 -18.28 REMARK 500 SER A 245 -2.28 -53.08 REMARK 500 GLN A 246 15.71 -142.11 REMARK 500 LYS B 133 174.41 -43.50 REMARK 500 GLU B 142 58.67 -90.79 REMARK 500 LYS B 143 -160.24 -122.30 REMARK 500 MET B 148 81.92 -166.64 REMARK 500 ASN B 150 -177.22 174.57 REMARK 500 ALA B 173 119.41 -160.15 REMARK 500 ARG B 181 -73.75 -66.41 REMARK 500 ALA B 183 -90.01 -28.75 REMARK 500 SER B 185 -88.84 40.50 REMARK 500 GLN B 186 -133.49 36.23 REMARK 500 PRO B 188 -176.31 -64.70 REMARK 500 GLU B 202 -170.23 -55.72 REMARK 500 ARG B 203 149.26 174.41 REMARK 500 HIS B 212 127.66 -27.88 REMARK 500 ALA B 215 108.03 -16.95 REMARK 500 SER B 245 -3.07 -50.36 REMARK 500 GLN B 246 20.89 -143.81 REMARK 500 LYS C 133 172.09 -44.45 REMARK 500 LYS C 143 -162.78 -127.74 REMARK 500 MET C 148 82.57 -165.95 REMARK 500 ASN C 150 -177.24 175.42 REMARK 500 ARG C 181 -76.11 -62.70 REMARK 500 ALA C 183 -90.32 -28.37 REMARK 500 SER C 185 -88.37 41.38 REMARK 500 GLN C 186 -132.57 36.28 REMARK 500 PRO C 188 -176.99 -62.40 REMARK 500 GLU C 202 -173.20 -57.29 REMARK 500 ARG C 203 150.08 175.85 REMARK 500 HIS C 212 129.98 -30.71 REMARK 500 ALA C 215 106.13 -18.78 REMARK 500 SER C 245 2.26 -53.53 REMARK 500 GLN C 246 23.68 -147.51 REMARK 500 PRO H 14 161.18 -48.65 REMARK 500 ALA H 16 -170.34 -65.22 REMARK 500 SER H 25 153.76 176.66 REMARK 500 PRO H 41 115.34 -32.43 REMARK 500 LYS H 63 -10.84 -48.64 REMARK 500 ASP H 73 75.49 -111.03 REMARK 500 LYS H 74 -52.02 -26.37 REMARK 500 ALA H 92 -167.62 168.05 REMARK 500 ASN H 103 -89.68 -135.17 REMARK 500 ALA H 119 167.10 -48.27 REMARK 500 THR H 121 142.91 -21.65 REMARK 500 LYS H 122 143.64 -175.85 REMARK 500 LEU H 129 76.97 -117.81 REMARK 500 ASP H 149 92.68 34.73 REMARK 500 PHE H 151 135.53 -171.61 REMARK 500 ASN H 160 60.48 36.90 REMARK 500 SER H 161 65.50 24.74 REMARK 500 LEU H 175 97.39 -62.04 REMARK 500 SER H 177 -167.06 -54.10 REMARK 500 SER H 178 -165.23 60.75 REMARK 500 SER H 192 -14.43 -48.01 REMARK 500 LEU H 194 -27.61 -28.98 REMARK 500 HIS H 205 72.85 -108.83 REMARK 500 PRO H 207 1.40 -49.72 REMARK 500 ASN H 209 -7.03 68.96 REMARK 500 PRO H 218 77.88 -68.39 REMARK 500 SER L 7 140.95 177.83 REMARK 500 VAL L 29 20.88 -141.94 REMARK 500 SER L 31 -146.63 -106.55 REMARK 500 THR L 33 -30.50 -136.11 REMARK 500 ALA L 55 -34.03 62.19 REMARK 500 SER L 71 157.97 175.85 REMARK 500 SER L 81 109.25 -164.60 REMARK 500 ALA L 88 -159.64 -170.13 REMARK 500 SER L 95 37.83 -167.79 REMARK 500 ARG L 112 140.60 -176.13 REMARK 500 ALA L 115 118.20 -161.64 REMARK 500 PRO L 124 117.55 -32.11 REMARK 500 ASN L 142 76.14 30.23 REMARK 500 TYR L 144 143.32 179.91 REMARK 500 ASN L 156 -11.18 71.79 REMARK 500 LEU L 158 102.43 -56.97 REMARK 500 GLN L 159 163.56 -48.59 REMARK 500 SER L 160 -12.16 -178.94 REMARK 500 LYS L 173 -63.90 -101.15 REMARK 500 SER L 178 119.05 -160.28 REMARK 500 LYS L 187 -37.89 -34.10 REMARK 500 ALA L 188 -75.82 -62.03 REMARK 500 LYS L 194 -64.69 -94.04 REMARK 500 HIS L 202 135.86 -173.90 REMARK 500 PRO L 208 109.87 -45.87 REMARK 500 ALA K 16 -167.16 -65.46 REMARK 500 PRO K 41 115.02 -35.77 REMARK 500 LYS K 63 -7.89 -51.64 REMARK 500 ASP K 73 72.55 -113.15 REMARK 500 LYS K 74 -49.93 -23.88 REMARK 500 ALA K 92 -167.55 169.23 REMARK 500 ASN K 103 -89.04 -135.49 REMARK 500 THR K 121 141.63 -22.75 REMARK 500 LYS K 122 142.55 -171.36 REMARK 500 LEU K 129 77.19 -117.35 REMARK 500 ASP K 149 92.18 33.82 REMARK 500 PHE K 151 137.82 -172.72 REMARK 500 ASN K 160 62.63 34.05 REMARK 500 SER K 161 63.54 23.20 REMARK 500 LEU K 175 98.01 -60.66 REMARK 500 SER K 177 -168.81 -55.95 REMARK 500 SER K 178 -165.38 62.26 REMARK 500 SER K 192 -14.87 -48.14 REMARK 500 LEU K 194 -23.71 -30.30 REMARK 500 HIS K 205 74.88 -109.78 REMARK 500 PRO K 207 2.76 -50.41 REMARK 500 ASN K 209 -7.02 69.32 REMARK 500 PRO K 218 80.33 -69.38 REMARK 500 SER M 7 139.49 175.90 REMARK 500 VAL M 29 25.01 -144.92 REMARK 500 SER M 31 -145.87 -107.73 REMARK 500 THR M 33 -30.41 -133.47 REMARK 500 ALA M 55 -29.07 58.30 REMARK 500 SER M 71 155.78 177.25 REMARK 500 SER M 81 102.35 -167.35 REMARK 500 ALA M 88 -162.13 -173.79 REMARK 500 SER M 95 38.01 -166.95 REMARK 500 ARG M 112 142.26 -172.72 REMARK 500 VAL M 114 163.25 -47.12 REMARK 500 PRO M 124 118.04 -34.55 REMARK 500 ASN M 142 72.40 28.67 REMARK 500 TYR M 144 144.61 -179.73 REMARK 500 PRO M 145 176.92 -56.69 REMARK 500 ASN M 156 -11.44 72.31 REMARK 500 LEU M 158 102.16 -56.76 REMARK 500 GLN M 159 163.69 -48.66 REMARK 500 SER M 160 -13.25 -178.49 REMARK 500 LYS M 173 -62.17 -99.32 REMARK 500 LYS M 187 -38.01 -34.06 REMARK 500 ALA M 188 -75.12 -60.85 REMARK 500 LYS M 194 -62.41 -96.06 REMARK 500 HIS M 202 130.30 -174.97 REMARK 500 GLN M 203 -50.93 -25.44 REMARK 500 PRO M 208 109.25 -46.58 REMARK 500 PRO X 14 157.40 -45.20 REMARK 500 ALA X 16 -168.01 -68.69 REMARK 500 PRO X 41 115.63 -35.32 REMARK 500 LYS X 63 -9.01 -49.03 REMARK 500 ASP X 73 77.06 -114.09 REMARK 500 LYS X 74 -52.63 -29.18 REMARK 500 GLU X 89 3.29 -69.25 REMARK 500 ALA X 92 -168.82 167.83 REMARK 500 ASN X 103 -88.90 -134.78 REMARK 500 ALA X 119 168.44 -49.33 REMARK 500 THR X 121 143.18 -23.34 REMARK 500 LYS X 122 139.11 -175.46 REMARK 500 LEU X 129 77.65 -116.16 REMARK 500 ASP X 149 90.88 36.48 REMARK 500 PHE X 151 136.73 -173.93 REMARK 500 ASN X 160 58.79 36.68 REMARK 500 SER X 161 61.92 26.60 REMARK 500 LEU X 175 99.94 -60.04 REMARK 500 SER X 177 -170.44 -53.61 REMARK 500 SER X 178 -165.35 64.26 REMARK 500 SER X 192 -13.61 -48.54 REMARK 500 LEU X 194 -27.14 -28.98 REMARK 500 HIS X 205 71.57 -111.88 REMARK 500 PRO X 207 4.11 -50.17 REMARK 500 SER X 208 11.44 -152.84 REMARK 500 ASN X 209 -7.18 67.52 REMARK 500 PRO X 218 77.50 -69.40 REMARK 500 SER Y 7 140.36 172.97 REMARK 500 VAL Y 29 19.84 -141.41 REMARK 500 SER Y 31 -143.62 -104.89 REMARK 500 THR Y 33 -31.53 -132.61 REMARK 500 ALA Y 55 -29.23 59.84 REMARK 500 SER Y 71 158.09 179.13 REMARK 500 SER Y 81 107.29 -167.47 REMARK 500 ALA Y 88 -163.27 -172.70 REMARK 500 SER Y 95 34.35 -168.76 REMARK 500 ARG Y 112 143.27 -177.31 REMARK 500 VAL Y 114 162.02 -48.00 REMARK 500 PRO Y 124 120.33 -31.27 REMARK 500 ASN Y 142 74.02 29.13 REMARK 500 TYR Y 144 145.41 -179.44 REMARK 500 PRO Y 145 -178.97 -56.42 REMARK 500 ASN Y 156 -11.12 73.16 REMARK 500 LEU Y 158 101.74 -58.08 REMARK 500 GLN Y 159 162.45 -48.16 REMARK 500 SER Y 160 -9.86 -179.77 REMARK 500 GLN Y 170 136.96 -39.47 REMARK 500 LYS Y 187 -38.70 -34.44 REMARK 500 ALA Y 188 -74.30 -60.50 REMARK 500 LYS Y 194 -62.00 -96.88 REMARK 500 HIS Y 202 132.70 -172.62 REMARK 500 GLN Y 203 -48.03 -28.61 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 C 145 0.07 SIDE_CHAIN REMARK 500 TYR H 35 0.07 SIDE_CHAIN REMARK 500 TYR K 32 0.09 SIDE_CHAIN REMARK 500 TYR K 35 0.07 SIDE_CHAIN REMARK 500 TYR M 177 0.07 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN H 498 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN K 499 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN X 500