REMARK 2 REMARK 2 RESOLUTION. 3.30 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.5.0109 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.30 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 33.44 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.5 REMARK 3 NUMBER OF REFLECTIONS : 8478 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 + TEST SET) : 0.262 REMARK 3 R VALUE (WORKING SET) : 0.261 REMARK 3 FREE R VALUE : 0.289 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.300 REMARK 3 FREE R VALUE TEST SET COUNT : 472 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 3.30 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 3.38 REMARK 3 REFLECTION IN BIN (WORKING SET) : 640 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.85 REMARK 3 BIN R VALUE (WORKING SET) : 0.3780 REMARK 3 BIN FREE R VALUE SET COUNT : 31 REMARK 3 BIN FREE R VALUE : 0.4310 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 3770 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 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) : 130.63 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.20000 REMARK 3 B22 (A**2) : -0.20000 REMARK 3 B33 (A**2) : 0.29000 REMARK 3 B12 (A**2) : -0.10000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): NULL REMARK 3 ESU BASED ON FREE R VALUE (A): 0.650 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.654 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 93.970 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.902 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.890 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 3865 ; 0.005 ; 0.021 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 5311 ; 0.743 ; 1.949 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 517 ; 3.259 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 130 ;33.174 ;24.538 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 522 ;12.225 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 10 ;13.714 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 625 ; 0.044 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 2934 ; 0.003 ; 0.021 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 2595 ; 0.045 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 4148 ; 0.084 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 1270 ; 0.105 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 1163 ; 0.198 ; 4.500 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 4 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 27 A 157 REMARK 3 ORIGIN FOR THE GROUP (A): -0.2650 -7.0160 11.3120 REMARK 3 T TENSOR REMARK 3 T11: 0.1488 T22: 0.2186 REMARK 3 T33: 0.0458 T12: 0.0242 REMARK 3 T13: 0.0228 T23: 0.0038 REMARK 3 L TENSOR REMARK 3 L11: 3.9909 L22: 4.4947 REMARK 3 L33: 7.9495 L12: -0.6798 REMARK 3 L13: 0.3802 L23: 1.0079 REMARK 3 S TENSOR REMARK 3 S11: -0.2212 S12: 0.0228 S13: -0.5093 REMARK 3 S21: -0.1534 S22: -0.2031 S23: -0.0025 REMARK 3 S31: 0.5172 S32: -0.6745 S33: 0.4242 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 NUMBER OF COMPONENTS GROUP : 2 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : L 4 L 115 REMARK 3 RESIDUE RANGE : H 1 H 128 REMARK 3 ORIGIN FOR THE GROUP (A): 19.0930 -23.0940 15.0780 REMARK 3 T TENSOR REMARK 3 T11: 0.1073 T22: 0.4096 REMARK 3 T33: 0.2930 T12: 0.1059 REMARK 3 T13: 0.0652 T23: 0.0670 REMARK 3 L TENSOR REMARK 3 L11: 7.5304 L22: 7.9998 REMARK 3 L33: 4.5226 L12: -1.0434 REMARK 3 L13: -0.9324 L23: -2.6110 REMARK 3 S TENSOR REMARK 3 S11: -0.4241 S12: -0.6063 S13: -0.2867 REMARK 3 S21: 0.2254 S22: 0.2507 S23: -0.9696 REMARK 3 S31: -0.0335 S32: 0.5215 S33: 0.1735 REMARK 3 REMARK 3 TLS GROUP : 3 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : H 129 H 226 REMARK 3 ORIGIN FOR THE GROUP (A): 35.4650 -58.9090 13.2950 REMARK 3 T TENSOR REMARK 3 T11: 1.3732 T22: 1.1216 REMARK 3 T33: 1.7059 T12: 0.7587 REMARK 3 T13: 0.3295 T23: -0.2721 REMARK 3 L TENSOR REMARK 3 L11: 23.6055 L22: 29.9277 REMARK 3 L33: 11.2363 L12: -4.3607 REMARK 3 L13: 2.3818 L23: -3.1125 REMARK 3 S TENSOR REMARK 3 S11: 1.7866 S12: 0.8812 S13: -1.0261 REMARK 3 S21: -3.6610 S22: -0.3826 S23: -1.2103 REMARK 3 S31: 2.1368 S32: 0.7269 S33: -1.4039 REMARK 3 REMARK 3 TLS GROUP : 4 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : L 116 L 214 REMARK 3 ORIGIN FOR THE GROUP (A): 30.1930 -50.9750 26.1610 REMARK 3 T TENSOR REMARK 3 T11: 0.8819 T22: 1.1314 REMARK 3 T33: 1.2503 T12: 0.4869 REMARK 3 T13: 0.1774 T23: 0.0477 REMARK 3 L TENSOR REMARK 3 L11: 22.0589 L22: 15.4486 REMARK 3 L33: 12.1127 L12: -11.7260 REMARK 3 L13: 10.5442 L23: -3.3380 REMARK 3 S TENSOR REMARK 3 S11: -0.6480 S12: -3.0381 S13: -1.1724 REMARK 3 S21: 1.5269 S22: 2.6639 S23: -0.7532 REMARK 3 S31: -0.0384 S32: -0.2352 S33: -2.0159 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.40 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING REMARK 4 REMARK 4 3P30 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-OCT-10. REMARK 100 THE RCSB ID CODE IS RCSB061891. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 18-MAR-10 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 24-ID-E REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL REMARK 200 WAVELENGTH OR RANGE (A) : 0.97916 REMARK 200 MONOCHROMATOR : CRYOGENICALLY-COOLED SINGLE REMARK 200 CRYSTAL SI(111) SIDE BOUNCE REMARK 200 MONOCHROMATOR REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 8478 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.300 REMARK 200 RESOLUTION RANGE LOW (A) : 33.440 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.5 REMARK 200 DATA REDUNDANCY : 3.200 REMARK 200 R MERGE (I) : 0.08700 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 9.5000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.31 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.45 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.9 REMARK 200 DATA REDUNDANCY IN SHELL : 3.20 REMARK 200 R MERGE FOR SHELL (I) : 0.42500 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHASER REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 55.01 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.73 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 4000, PH 8.0, VAPOR DIFFUSION, REMARK 280 HANGING DROP, TEMPERATURE 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: H 3 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z REMARK 290 3555 -X+Y,-X,Z REMARK 290 4555 X+2/3,Y+1/3,Z+1/3 REMARK 290 5555 -Y+2/3,X-Y+1/3,Z+1/3 REMARK 290 6555 -X+Y+2/3,-X+1/3,Z+1/3 REMARK 290 7555 X+1/3,Y+2/3,Z+2/3 REMARK 290 8555 -Y+1/3,X-Y+2/3,Z+2/3 REMARK 290 9555 -X+Y+1/3,-X+2/3,Z+2/3 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 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 57.91500 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 33.43724 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 39.84800 REMARK 290 SMTRY1 5 -0.500000 -0.866025 0.000000 57.91500 REMARK 290 SMTRY2 5 0.866025 -0.500000 0.000000 33.43724 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 39.84800 REMARK 290 SMTRY1 6 -0.500000 0.866025 0.000000 57.91500 REMARK 290 SMTRY2 6 -0.866025 -0.500000 0.000000 33.43724 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 39.84800 REMARK 290 SMTRY1 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 66.87448 REMARK 290 SMTRY3 7 0.000000 0.000000 1.000000 79.69600 REMARK 290 SMTRY1 8 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 8 0.866025 -0.500000 0.000000 66.87448 REMARK 290 SMTRY3 8 0.000000 0.000000 1.000000 79.69600 REMARK 290 SMTRY1 9 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 9 -0.866025 -0.500000 0.000000 66.87448 REMARK 290 SMTRY3 9 0.000000 0.000000 1.000000 79.69600 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: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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 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 SER A 534 REMARK 465 ILE A 535 REMARK 465 THR A 536 REMARK 465 LEU A 537 REMARK 465 LEU A 621 REMARK 465 SER A 622 REMARK 465 GLY A 623 REMARK 465 GLY A 624 REMARK 465 ARG A 625 REMARK 465 GLY A 626 REMARK 465 GLY A 627 REMARK 465 LEU A 669 REMARK 465 GLN L 1 REMARK 465 SER L 2 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 GLN A 540 CG CD OE1 NE2 REMARK 470 ARG A 542 CG CD NE CZ NH1 NH2 REMARK 470 LYS A 543 CG CD CE NZ REMARK 470 LYS A 567 CG CD CE NZ REMARK 470 GLN A 577 CG CD OE1 NE2 REMARK 470 ARG A 579 CG CD NE CZ NH1 NH2 REMARK 470 LEU A 629 CG CD1 CD2 REMARK 470 GLN A 630 CG CD OE1 NE2 REMARK 470 LYS A 633 CG CD CE NZ REMARK 470 GLU A 644 CG CD OE1 OE2 REMARK 470 GLN A 658 CG CD OE1 NE2 REMARK 470 LYS A 665 CG CD CE NZ REMARK 470 ARG L 18 CG CD NE CZ NH1 NH2 REMARK 470 ASN L 30 CG OD1 REMARK 470 LYS L 45 CG CD CE NZ REMARK 470 ARG L 79 CG CD NE CZ NH1 NH2 REMARK 470 GLN L 108 CG CD OE1 NE2 REMARK 470 ASN L 128 CG OD1 REMARK 470 LYS L 129 CG CD CE NZ REMARK 470 TYR L 140 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 LYS L 149 CG CD CE NZ REMARK 470 LYS L 156 CG CD CE NZ REMARK 470 GLU L 160 CG CD OE1 OE2 REMARK 470 LYS L 166 CG CD CE NZ REMARK 470 LYS L 171 CG CD CE NZ REMARK 470 GLU L 183 CG CD OE1 OE2 REMARK 470 GLN L 184 CG CD OE1 NE2 REMARK 470 LYS L 186 CG CD CE NZ REMARK 470 ARG L 189 CG CD NE CZ NH1 NH2 REMARK 470 GLN L 194 CG CD OE1 NE2 REMARK 470 GLU L 203 CG CD OE1 OE2 REMARK 470 GLN H 3 CG CD OE1 NE2 REMARK 470 GLU H 10 CG CD OE1 OE2 REMARK 470 LYS H 12 CG CD CE NZ REMARK 470 LYS H 13 CG CD CE NZ REMARK 470 LYS H 23 CG CD CE NZ REMARK 470 GLN H 43 CG CD OE1 NE2 REMARK 470 GLN H 61 CG CD OE1 NE2 REMARK 470 ARG H 83 CG CD NE CZ NH1 NH2 REMARK 470 ASP H 95 CG OD1 OD2 REMARK 470 ASP H 100C CG OD1 OD2 REMARK 470 ARG H 100D CG CD NE CZ NH1 NH2 REMARK 470 LYS H 117 CG CD CE NZ REMARK 470 LYS H 129 CG CD CE NZ REMARK 470 PHE H 146 CG CD1 CD2 CE1 CE2 CZ REMARK 470 LYS H 206 CG CD CE NZ REMARK 470 LYS H 210 CG CD CE NZ REMARK 470 GLU H 212 CG CD OE1 OE2 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 ARG A 579 -75.84 -76.62 REMARK 500 ASN L 27B -67.47 -97.75 REMARK 500 ASN L 30 -26.11 -149.04 REMARK 500 ASN L 51 81.20 52.04 REMARK 500 ASN L 52 -22.40 92.24 REMARK 500 GLU L 83 91.09 -65.89 REMARK 500 LEU L 95 2.81 -66.82 REMARK 500 TYR L 96 90.87 60.89 REMARK 500 LEU L 106A 82.75 64.41 REMARK 500 ASP L 138 85.28 56.48 REMARK 500 SER L 152 -15.35 77.69 REMARK 500 SER H 82B 77.29 55.49 REMARK 500 THR H 87 99.88 -54.01 REMARK 500 ARG H 100 92.30 45.93 REMARK 500 ASP H 100C -19.71 68.04 REMARK 500 GLU H 100E 6.49 48.91 REMARK 500 ASP H 101 -65.15 -102.23 REMARK 500 SER H 113 38.95 -87.81 REMARK 500 SER H 115 -53.89 -120.53 REMARK 500 ASP H 144 90.71 60.20 REMARK 500 PRO H 147 -161.06 -104.87 REMARK 500 SER H 156 -19.03 64.72 REMARK 500 REMARK 500 REMARK: NULL REMARK 999 REMARK 999 SEQUENCE REMARK 999 AUTHORS STATE THAT THE GEN BANK ACCESSION CODE FOR 'HIV-1 ENV' REMARK 999 92UG037.8 (HIV1, SAMPLE 037 CLONE 08 FROM UGANDA REMARK 999 (HIV192UG037WHO.01083hED) IS U09127