USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 345 hydrogens (174 hets) HEADER DE NOVO PROTEIN 10-MAY-09 3HF0 TITLE ALPHA/BETA-PEPTIDE HELIX CRYSTALLIZED FROM DETERGENT TITLE 2 SOLUTION: GCN4-PLI SIDE CHAIN SEQUENCE ON AN (ALPHA-ALPHA- TITLE 3 BETA-ALPHA-BETA-ALPHA-BETA) BACKBONE WITH CYCLIC BETA- TITLE 4 RESIDUES COMPND MOL_ID: 1; COMPND 2 MOLECULE: GCN4-PLI SIDE CHAIN SEQUENCE ON AN (ALPHA-ALPHA- COMPND 3 BETA-ALPHA-BETA-ALPHA-BETA) BACKBONE WITH CYCLIC BETA- COMPND 4 RESIDUES; COMPND 5 CHAIN: A; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: SYNTHETIC PEPTIDE KEYWDS HELIX BUNDLE, FOLDAMER, ALPHA/BETA-PEPTIDE, COILED COIL, DE KEYWDS 2 NOVO PROTEIN EXPDTA X-RAY DIFFRACTION AUTHOR W.S.HORNE,J.L.PRICE,S.H.GELLMAN REVDAT 1 19-MAY-09 3HF0 0 JRNL AUTH W.S.HORNE,J.L.PRICE,S.H.GELLMAN JRNL TITL ALPHA/BETA-PEPTIDE HELIX CRYSTALLIZED FROM JRNL TITL 2 DETERGENT SOLUTION: GCN4-PLI SIDE CHAIN SEQUENCE JRNL TITL 3 ON AN (ALPHA-ALPHA-BETA-ALPHA-BETA-ALPHA-BETA) JRNL TITL 4 BACKBONE WITH CYCLIC BETA-RESIDUES JRNL REF TO BE PUBLISHED JRNL REFN REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.10 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.4.0062 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) : 2.10 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 24.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 100.0 REMARK 3 NUMBER OF REFLECTIONS : 3519 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) : 0.220 REMARK 3 R VALUE (WORKING SET) : 0.219 REMARK 3 FREE R VALUE : 0.233 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.300 REMARK 3 FREE R VALUE TEST SET COUNT : 160 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) : 2.10 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.15 REMARK 3 REFLECTION IN BIN (WORKING SET) : 237 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 100.00 REMARK 3 BIN R VALUE (WORKING SET) : 0.2510 REMARK 3 BIN FREE R VALUE SET COUNT : 12 REMARK 3 BIN FREE R VALUE : 0.2320 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 583 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 62 REMARK 3 SOLVENT ATOMS : 22 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 30.84 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.26000 REMARK 3 B22 (A**2) : 0.26000 REMARK 3 B33 (A**2) : -0.53000 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 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.178 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.150 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.107 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.141 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.952 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.916 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 310 ; 0.014 ; 0.021 REMARK 3 BOND LENGTHS OTHERS (A): 264 ; 0.002 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 418 ; 2.202 ; 2.413 REMARK 3 BOND ANGLES OTHERS (DEGREES): 614 ; 1.248 ; 3.015 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 4 ; 8.282 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 10 ;47.340 ;27.000 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 41 ;19.933 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 1 ; 1.650 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 52 ; 0.124 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 243 ; 0.003 ; 0.008 REMARK 3 GENERAL PLANES OTHERS (A): 47 ; 0.001 ; 0.007 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): 173 ; 0.964 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 71 ; 0.145 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 279 ; 1.784 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 137 ; 1.991 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 137 ; 3.482 ; 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 : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.20 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 REMARK 3 RIDING POSITIONS REMARK 4 REMARK 4 3HF0 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-MAY-09. REMARK 100 THE RCSB ID CODE IS RCSB053053. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 02-AUG-08 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 7 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 : BRUKER AXS MICROSTAR REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : GOBEL MIRRORS REMARK 200 OPTICS : CONFOCAL MIRRORS REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : BRUKER SMART 6000 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : PROTEUM PLUS REMARK 200 DATA SCALING SOFTWARE : PROTEUM PLUS REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 3697 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.100 REMARK 200 RESOLUTION RANGE LOW (A) : 24.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 100.0 REMARK 200 DATA REDUNDANCY : 10.900 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.05300 REMARK 200 FOR THE DATA SET : 22.6000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.20 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : 5.50 REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.31400 REMARK 200 FOR SHELL : 4.100 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: PDB ENTRY 2OXK REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 64.66 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.48 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.5 M SODIUM CHLORIDE, 5 MM CETYL- REMARK 280 TRIMETYLAMMONIUM BROMIDE, PH 7, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 41 2 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y+1/2,Z+1/2 REMARK 290 3555 -Y,X+1/2,Z+1/4 REMARK 290 4555 Y+1/2,-X,Z+3/4 REMARK 290 5555 -X+1/2,Y,-Z+3/4 REMARK 290 6555 X,-Y+1/2,-Z+1/4 REMARK 290 7555 Y+1/2,X+1/2,-Z+1/2 REMARK 290 8555 -Y,-X,-Z REMARK 290 9555 X+1/2,Y+1/2,Z+1/2 REMARK 290 10555 -X,-Y,Z REMARK 290 11555 -Y+1/2,X,Z+3/4 REMARK 290 12555 Y,-X+1/2,Z+1/4 REMARK 290 13555 -X,Y+1/2,-Z+1/4 REMARK 290 14555 X+1/2,-Y,-Z+3/4 REMARK 290 15555 Y,X,-Z REMARK 290 16555 -Y+1/2,-X+1/2,-Z+1/2 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 23.99500 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 23.99500 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 50.26650 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 23.99500 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 25.13325 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 23.99500 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 75.39975 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 23.99500 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 75.39975 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 23.99500 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 25.13325 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 23.99500 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 23.99500 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 50.26650 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 SMTRY1 9 1.000000 0.000000 0.000000 23.99500 REMARK 290 SMTRY2 9 0.000000 1.000000 0.000000 23.99500 REMARK 290 SMTRY3 9 0.000000 0.000000 1.000000 50.26650 REMARK 290 SMTRY1 10 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 10 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 10 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 11 0.000000 -1.000000 0.000000 23.99500 REMARK 290 SMTRY2 11 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 11 0.000000 0.000000 1.000000 75.39975 REMARK 290 SMTRY1 12 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 12 -1.000000 0.000000 0.000000 23.99500 REMARK 290 SMTRY3 12 0.000000 0.000000 1.000000 25.13325 REMARK 290 SMTRY1 13 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 13 0.000000 1.000000 0.000000 23.99500 REMARK 290 SMTRY3 13 0.000000 0.000000 -1.000000 25.13325 REMARK 290 SMTRY1 14 1.000000 0.000000 0.000000 23.99500 REMARK 290 SMTRY2 14 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 14 0.000000 0.000000 -1.000000 75.39975 REMARK 290 SMTRY1 15 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 15 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 15 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 16 0.000000 -1.000000 0.000000 23.99500 REMARK 290 SMTRY2 16 -1.000000 0.000000 0.000000 23.99500 REMARK 290 SMTRY3 16 0.000000 0.000000 -1.000000 50.26650 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: MONOMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 APPLY THE FOLLOWING TO CHAINS: A 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 ACE A 0 REMARK 465 ARG A 1 REMARK 465 MET A 2 REMARK 465 XPC A 3 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 BIL A 5 CD2 CD1 CE1 REMARK 470 LYS A 27 CD CE NZ REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 GLN A 4 BIL A 5 140.41 REMARK 500 GLU A 6 XCP A 7 136.27 REMARK 500 LEU A 9 XCP A 10 136.60 REMARK 500 GLU A 11 BIL A 12 136.43 REMARK 500 LEU A 13 XCP A 14 138.69 REMARK 500 LEU A 16 B3Y A 17 133.72 REMARK 500 HIS A 18 BIL A 19 135.56 REMARK 500 GLU A 20 XCP A 21 142.15 REMARK 500 LEU A 23 XCP A 24 137.03 REMARK 500 ARG A 25 BIL A 26 136.23 REMARK 500 LYS A 27 XPC A 28 141.38 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 16A A 34 DBREF 3HF0 A 0 33 PDB 3HF0 3HF0 0 33 SEQRES 1 A 34 ACE ARG MET XPC GLN BIL GLU XCP LYS LEU XCP GLU BIL SEQRES 2 A 34 LEU XCP LYS LEU B3Y HIS BIL GLU XCP GLU LEU XCP ARG SEQRES 3 A 34 BIL LYS XPC LEU LEU XCP GLU XPC MODRES 3HF0 B3Y A 17 TYR HET BIL A 5 22 HET XCP A 7 17 HET XCP A 10 17 HET BIL A 12 22 HET XCP A 14 17 HET B3Y A 17 24 HET BIL A 19 22 HET XCP A 21 17 HET XCP A 24 17 HET BIL A 26 22 HET XPC A 28 17 HET XCP A 31 17 HET XPC A 33 17 HET 16A A 34 62 HETNAM BIL (3R,4S)-3-AMINO-4-METHYLHEXANOIC ACID HETNAM XCP (1S,2S)-2-AMINOCYCLOPENTANECARBOXYLIC ACID HETNAM B3Y (3S)-3-AMINO-4-(4-HYDROXYPHENYL)BUTANOIC ACID HETNAM XPC (3S,4R)-4-AMINOPYRROLIDINE-3-CARBOXYLIC ACID HETNAM 16A CETYL-TRIMETHYL-AMMONIUM HETSYN BIL (R,S)-BETA-3-HOMOISOLEUCINE HETSYN XPC (3R,4S)-3-AMINOPYRROLIDINE-4-CARBOXYLIC ACID FORMUL 1 BIL 4(C7 H15 N O2) FORMUL 1 XCP 6(C6 H11 N O2) FORMUL 1 B3Y C10 H13 N O3 FORMUL 1 XPC 2(C5 H10 N2 O2) FORMUL 2 16A C19 H42 N 1+ FORMUL 3 HOH *22(H2 O) HELIX 1 1 GLN A 4 XPC A 33 1 30 LINK C AGLN A 4 N ABIL A 5 1555 1555 1.33 LINK C BGLN A 4 N BBIL A 5 1555 1555 1.34 LINK C ABIL A 5 N GLU A 6 1555 1555 1.34 LINK C BBIL A 5 N GLU A 6 1555 1555 1.35 LINK C GLU A 6 N XCP A 7 1555 1555 1.31 LINK C XCP A 7 N LYS A 8 1555 1555 1.33 LINK C LEU A 9 N XCP A 10 1555 1555 1.32 LINK C XCP A 10 N GLU A 11 1555 1555 1.33 LINK C GLU A 11 N BIL A 12 1555 1555 1.34 LINK C BIL A 12 N LEU A 13 1555 1555 1.31 LINK C LEU A 13 N XCP A 14 1555 1555 1.31 LINK C XCP A 14 N LYS A 15 1555 1555 1.34 LINK C LEU A 16 N B3Y A 17 1555 1555 1.33 LINK C B3Y A 17 N HIS A 18 1555 1555 1.32 LINK C HIS A 18 N BIL A 19 1555 1555 1.30 LINK C BIL A 19 N GLU A 20 1555 1555 1.32 LINK C GLU A 20 N XCP A 21 1555 1555 1.32 LINK C XCP A 21 N GLU A 22 1555 1555 1.31 LINK C LEU A 23 N XCP A 24 1555 1555 1.31 LINK C XCP A 24 N ARG A 25 1555 1555 1.31 LINK C ARG A 25 N BIL A 26 1555 1555 1.34 LINK C BIL A 26 N LYS A 27 1555 1555 1.33 LINK C LYS A 27 N XPC A 28 1555 1555 1.31 LINK C XPC A 28 N LEU A 29 1555 1555 1.32 LINK C LEU A 30 N XCP A 31 1555 1555 1.32 LINK C XCP A 31 N GLU A 32 1555 1555 1.33 LINK C GLU A 32 N XPC A 33 1555 1555 1.37 SITE *** AC1 6 GLN A 4 GLU A 6 LEU A 9 XCP A 10 SITE *** AC1 6 B3Y A 17 GLU A 20 CRYST1 47.990 47.990 100.533 90.00 90.00 90.00 I 41 2 2 16 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 0.020838 0.000000 0.000000 0.00000 SCALE2 0.000000 0.020838 0.000000 0.00000 SCALE3 0.000000 0.000000 0.009947 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 5 BIL HNAA: A 5 BIL N A: A 4 GLN C A:(H bumps) USER MOD NoAdj-H: A 5 BIL HNAB: A 5 BIL N B: A 4 GLN C B:(H bumps) USER MOD NoAdj-H: A 5 BIL HN A: A 5 BIL N A: A 4 GLN C A:(H bumps) USER MOD NoAdj-H: A 5 BIL HN B: A 5 BIL N B: A 4 GLN C B:(H bumps) USER MOD NoAdj-H: A 7 XCP HNA : A 7 XCP N : A 6 GLU C :(H bumps) USER MOD NoAdj-H: A 7 XCP HN : A 7 XCP N : A 6 GLU C :(H bumps) USER MOD NoAdj-H: A 10 XCP HNA : A 10 XCP N : A 9 LEU C :(H bumps) USER MOD NoAdj-H: A 10 XCP HN : A 10 XCP N : A 9 LEU C :(H bumps) USER MOD NoAdj-H: A 12 BIL HNA : A 12 BIL N : A 11 GLU C :(H bumps) USER MOD NoAdj-H: A 12 BIL HN : A 12 BIL N : A 11 GLU C :(H bumps) USER MOD NoAdj-H: A 14 XCP HNA : A 14 XCP N : A 13 LEU C :(H bumps) USER MOD NoAdj-H: A 14 XCP HN : A 14 XCP N : A 13 LEU C :(H bumps) USER MOD NoAdj-H: A 17 B3Y H2 : A 17 B3Y N : A 16 LEU C :(H bumps) USER MOD NoAdj-H: A 17 B3Y H : A 17 B3Y N : A 16 LEU C :(H bumps) USER MOD NoAdj-H: A 19 BIL HNA : A 19 BIL N : A 18 HIS C :(H bumps) USER MOD NoAdj-H: A 19 BIL HN : A 19 BIL N : A 18 HIS C :(H bumps) USER MOD NoAdj-H: A 21 XCP HNA : A 21 XCP N : A 20 GLU C :(H bumps) USER MOD NoAdj-H: A 21 XCP HN : A 21 XCP N : A 20 GLU C :(H bumps) USER MOD NoAdj-H: A 24 XCP HNA : A 24 XCP N : A 23 LEU C :(H bumps) USER MOD NoAdj-H: A 24 XCP HN : A 24 XCP N : A 23 LEU C :(H bumps) USER MOD NoAdj-H: A 26 BIL HNA : A 26 BIL N : A 25 ARG C :(H bumps) USER MOD NoAdj-H: A 26 BIL HN : A 26 BIL N : A 25 ARG C :(H bumps) USER MOD NoAdj-H: A 28 XPC HNA : A 28 XPC N : A 27 LYS C :(H bumps) USER MOD NoAdj-H: A 28 XPC HN : A 28 XPC N : A 27 LYS C :(H bumps) USER MOD NoAdj-H: A 31 XCP HNA : A 31 XCP N : A 30 LEU C :(H bumps) USER MOD NoAdj-H: A 31 XCP HN : A 31 XCP N : A 30 LEU C :(H bumps) USER MOD NoAdj-H: A 33 XPC HNA : A 33 XPC N : A 32 GLU C :(H bumps) USER MOD NoAdj-H: A 33 XPC HN : A 33 XPC N : A 32 GLU C :(H bumps) USER MOD Single : A 4 GLN A: amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 B3Y OH : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.00076) USER MOD ----------------------------------------------------------------- ATOM 1 N AGLN A 4 14.027 2.847 0.267 0.50 45.45 N ATOM 2 N BGLN A 4 8.979 7.881 7.654 0.50 48.38 N ATOM 3 CA AGLN A 4 13.370 1.673 0.816 0.50 45.18 C ATOM 4 CA BGLN A 4 8.211 6.687 7.300 0.50 48.07 C ATOM 5 C AGLN A 4 13.052 1.890 2.290 0.50 44.82 C ATOM 6 C BGLN A 4 9.122 5.476 7.227 0.50 47.76 C ATOM 7 O AGLN A 4 13.047 0.943 3.049 0.50 44.62 O ATOM 8 O BGLN A 4 8.986 4.532 8.003 0.50 47.93 O ATOM 9 CB AGLN A 4 14.272 0.444 0.670 0.50 45.07 C ATOM 10 CB BGLN A 4 7.513 6.882 5.950 0.50 48.12 C ATOM 11 CG AGLN A 4 15.324 0.541 -0.449 0.50 44.59 C ATOM 12 CD AGLN A 4 14.945 -0.217 -1.714 0.50 42.61 C ATOM 13 OE1AGLN A 4 13.799 -0.196 -2.135 0.50 41.35 O ATOM 14 NE2AGLN A 4 15.921 -0.877 -2.331 0.50 42.52 N ATOM 0 HA AGLN A 4 12.546 1.527 0.326 0.50 48.07 H new ATOM 0 HA BGLN A 4 7.542 6.542 7.987 0.50 48.07 H new ATOM 0 HB2AGLN A 4 14.728 0.292 1.512 0.50 48.12 H new ATOM 0 HB2BGLN A 4 6.613 6.522 5.926 0.50 48.12 H new ATOM 0 HB3AGLN A 4 13.714 -0.332 0.505 0.50 48.12 H new ATOM 0 HB3BGLN A 4 7.455 7.811 5.677 0.50 48.12 H new ATOM 0 HG2AGLN A 4 15.463 1.475 -0.671 0.50 44.59 H new ATOM 0 HG3AGLN A 4 16.169 0.199 -0.118 0.50 44.59 H new ATOM 0 HE21AGLN A 4 16.717 -0.870 -2.006 0.50 42.52 H new ATOM 0 HE22AGLN A 4 15.756 -1.311 -3.055 0.50 42.52 H new HETATM 27 C ABIL A 5 9.949 3.551 3.954 0.50 43.99 C HETATM 28 C BBIL A 5 9.828 3.481 4.018 0.50 44.74 C HETATM 29 O ABIL A 5 9.657 2.562 4.595 0.50 43.87 O HETATM 30 O BBIL A 5 9.418 2.484 4.579 0.50 44.65 O HETATM 31 CA ABIL A 5 11.252 4.297 4.234 0.50 44.43 C HETATM 32 CA BBIL A 5 11.126 4.098 4.517 0.50 45.72 C HETATM 33 CB ABIL A 5 12.479 3.381 4.098 0.50 44.70 C HETATM 34 CB BBIL A 5 11.035 4.469 6.027 0.50 46.55 C HETATM 35 N ABIL A 5 12.789 3.126 2.694 0.50 44.85 N HETATM 36 N BBIL A 5 10.052 5.533 6.271 0.50 47.26 N HETATM 37 CG ABIL A 5 13.689 3.937 4.843 0.50 44.63 C HETATM 38 CG BBIL A 5 10.730 3.254 6.897 0.50 46.37 C HETATM 0 HB ABIL A 5 12.256 2.533 4.513 0.50 46.55 H new HETATM 0 HB BBIL A 5 11.910 4.804 6.278 0.50 46.55 H new HETATM 0 HAAABIL A 5 11.336 5.042 3.619 0.50 45.72 H new HETATM 0 HAABBIL A 5 11.856 3.475 4.379 0.50 45.72 H new HETATM 0 HA ABIL A 5 11.225 4.670 5.129 0.50 45.72 H new HETATM 0 HA BBIL A 5 11.329 4.892 3.999 0.50 45.72 H new ATOM 49 N GLU A 6 9.178 4.053 2.979 1.00 43.61 N ATOM 50 CA AGLU A 6 7.860 3.477 2.540 0.50 42.68 C ATOM 51 CA BGLU A 6 7.939 3.487 2.483 0.50 42.70 C ATOM 52 C GLU A 6 7.977 2.134 1.814 1.00 41.91 C ATOM 53 O GLU A 6 7.129 1.296 2.058 1.00 41.59 O ATOM 54 CB AGLU A 6 7.033 4.427 1.662 0.50 43.05 C ATOM 55 CB BGLU A 6 7.277 4.463 1.502 0.50 42.94 C ATOM 56 CG AGLU A 6 5.672 3.824 1.159 0.50 42.96 C ATOM 57 CG BGLU A 6 7.395 5.959 1.852 0.50 42.83 C ATOM 58 CD AGLU A 6 4.910 4.759 0.211 0.50 44.02 C ATOM 59 CD BGLU A 6 8.382 6.705 0.951 0.50 42.05 C ATOM 60 OE1AGLU A 6 5.407 5.877 -0.044 0.50 45.12 O ATOM 61 OE1BGLU A 6 7.902 7.343 -0.012 0.50 41.43 O ATOM 62 OE2AGLU A 6 3.817 4.391 -0.288 0.50 43.42 O ATOM 63 OE2BGLU A 6 9.613 6.649 1.189 0.50 39.84 O ATOM 0 H AGLU A 6 9.400 4.755 2.535 0.50 43.61 H new ATOM 0 H BGLU A 6 9.446 4.757 2.565 0.50 43.61 H new ATOM 0 HA AGLU A 6 7.398 3.338 3.381 0.50 42.70 H new ATOM 0 HA BGLU A 6 7.442 3.342 3.303 0.50 42.70 H new ATOM 0 HB2AGLU A 6 6.850 5.237 2.164 0.50 42.94 H new ATOM 0 HB2BGLU A 6 7.665 4.323 0.624 0.50 42.94 H new ATOM 0 HB3AGLU A 6 7.565 4.684 0.892 0.50 42.94 H new ATOM 0 HB3BGLU A 6 6.336 4.238 1.436 0.50 42.94 H new ATOM 0 HG2AGLU A 6 5.845 2.984 0.705 0.50 42.83 H new ATOM 0 HG2BGLU A 6 6.521 6.373 1.779 0.50 42.83 H new ATOM 0 HG3AGLU A 6 5.112 3.623 1.925 0.50 42.83 H new ATOM 0 HG3BGLU A 6 7.676 6.049 2.776 0.50 42.83 H new HETATM 75 N XCP A 7 8.958 1.921 0.973 1.00 40.26 N HETATM 76 CB XCP A 7 9.021 0.618 0.308 1.00 38.63 C HETATM 77 CG XCP A 7 9.248 0.663 -1.207 1.00 38.44 C HETATM 78 CD XCP A 7 10.410 -0.283 -1.509 1.00 37.95 C HETATM 79 CE XCP A 7 10.723 -1.042 -0.206 1.00 37.75 C HETATM 80 CA XCP A 7 10.208 -0.138 0.932 1.00 37.47 C HETATM 81 C XCP A 7 9.899 -0.924 2.212 1.00 35.92 C HETATM 82 O XCP A 7 9.160 -1.889 2.195 1.00 34.21 O HETATM 0 HGA XCP A 7 8.449 0.388 -1.683 1.00 38.44 H new HETATM 0 HG XCP A 7 9.455 1.565 -1.497 1.00 38.44 H new HETATM 0 HEA XCP A 7 10.283 -1.906 -0.191 1.00 37.75 H new HETATM 0 HE XCP A 7 11.675 -1.206 -0.118 1.00 37.75 H new HETATM 0 HDA XCP A 7 10.174 -0.901 -2.218 1.00 37.95 H new HETATM 0 HD XCP A 7 11.186 0.213 -1.812 1.00 37.95 H new HETATM 0 HB XCP A 7 8.157 0.196 0.435 1.00 38.63 H new HETATM 0 HA XCP A 7 10.871 0.493 1.253 1.00 37.47 H new ATOM 92 N LYS A 8 10.488 -0.477 3.313 1.00 34.52 N ATOM 93 CA LYS A 8 10.303 -1.108 4.611 1.00 34.34 C ATOM 94 C LYS A 8 8.920 -1.068 5.237 1.00 32.52 C ATOM 95 O LYS A 8 8.422 -2.097 5.683 1.00 31.75 O ATOM 96 CB LYS A 8 11.338 -0.579 5.616 1.00 35.16 C ATOM 97 CG LYS A 8 11.564 -1.564 6.758 1.00 39.13 C ATOM 98 CD LYS A 8 12.393 -1.027 7.928 1.00 43.60 C ATOM 99 CE LYS A 8 12.601 -2.151 8.965 1.00 45.93 C ATOM 100 NZ LYS A 8 13.666 -1.823 9.954 1.00 49.98 N ATOM 0 H LYS A 8 11.010 0.206 3.328 1.00 34.52 H new ATOM 0 HA LYS A 8 10.432 -2.048 4.407 1.00 34.34 H new ATOM 0 HB2 LYS A 8 12.178 -0.413 5.160 1.00 35.16 H new ATOM 0 HB3 LYS A 8 11.037 0.270 5.975 1.00 35.16 H new ATOM 0 HG2 LYS A 8 10.701 -1.849 7.096 1.00 39.13 H new ATOM 0 HG3 LYS A 8 12.004 -2.352 6.404 1.00 39.13 H new ATOM 0 HD2 LYS A 8 13.250 -0.704 7.609 1.00 43.60 H new ATOM 0 HD3 LYS A 8 11.941 -0.273 8.339 1.00 43.60 H new ATOM 0 HE2 LYS A 8 11.767 -2.313 9.433 1.00 45.93 H new ATOM 0 HE3 LYS A 8 12.833 -2.973 8.505 1.00 45.93 H new ATOM 0 HZ1 LYS A 8 13.753 -2.495 10.531 1.00 49.98 H new ATOM 0 HZ2 LYS A 8 14.437 -1.696 9.529 1.00 49.98 H new ATOM 0 HZ3 LYS A 8 13.445 -1.082 10.394 1.00 49.98 H new ATOM 114 N LEU A 9 8.313 0.107 5.298 1.00 30.94 N ATOM 115 CA LEU A 9 7.017 0.250 5.937 1.00 30.18 C ATOM 116 C LEU A 9 5.972 -0.640 5.277 1.00 29.42 C ATOM 117 O LEU A 9 5.243 -1.384 5.941 1.00 28.40 O ATOM 118 CB LEU A 9 6.563 1.708 5.898 1.00 30.41 C ATOM 119 CG LEU A 9 5.086 1.970 6.192 1.00 31.94 C ATOM 120 CD1 LEU A 9 4.793 1.670 7.657 1.00 32.20 C ATOM 121 CD2 LEU A 9 4.667 3.391 5.780 1.00 31.77 C ATOM 0 H LEU A 9 8.636 0.835 4.974 1.00 30.94 H new ATOM 0 HA LEU A 9 7.110 -0.029 6.861 1.00 30.18 H new ATOM 0 HB2 LEU A 9 7.093 2.208 6.538 1.00 30.41 H new ATOM 0 HB3 LEU A 9 6.766 2.066 5.020 1.00 30.41 H new ATOM 0 HG LEU A 9 4.546 1.372 5.652 1.00 31.94 H new ATOM 0 HD11 LEU A 9 3.855 1.837 7.840 1.00 32.20 H new ATOM 0 HD12 LEU A 9 4.998 0.741 7.844 1.00 32.20 H new ATOM 0 HD13 LEU A 9 5.339 2.241 8.220 1.00 32.20 H new ATOM 0 HD21 LEU A 9 3.727 3.522 5.980 1.00 31.77 H new ATOM 0 HD22 LEU A 9 5.195 4.040 6.271 1.00 31.77 H new ATOM 0 HD23 LEU A 9 4.814 3.509 4.828 1.00 31.77 H new HETATM 133 N XCP A 10 5.899 -0.561 3.962 1.00 28.38 N HETATM 134 CB XCP A 10 4.939 -1.365 3.237 1.00 27.52 C HETATM 135 CG XCP A 10 4.109 -0.499 2.313 1.00 28.14 C HETATM 136 CD XCP A 10 3.591 -1.495 1.274 1.00 28.56 C HETATM 137 CE XCP A 10 4.786 -2.423 1.059 1.00 27.85 C HETATM 138 CA XCP A 10 5.682 -2.341 2.321 1.00 27.33 C HETATM 139 C XCP A 10 5.972 -3.766 2.791 1.00 26.90 C HETATM 140 O XCP A 10 5.082 -4.550 3.021 1.00 24.66 O HETATM 0 HGA XCP A 10 3.382 -0.064 2.786 1.00 28.14 H new HETATM 0 HG XCP A 10 4.641 0.201 1.904 1.00 28.14 H new HETATM 0 HEA XCP A 10 4.487 -3.334 0.913 1.00 27.85 H new HETATM 0 HE XCP A 10 5.285 -2.158 0.270 1.00 27.85 H new HETATM 0 HDA XCP A 10 2.814 -1.979 1.596 1.00 28.56 H new HETATM 0 HD XCP A 10 3.328 -1.052 0.452 1.00 28.56 H new HETATM 0 HB XCP A 10 4.384 -1.818 3.891 1.00 27.52 H new HETATM 0 HA XCP A 10 6.579 -1.984 2.227 1.00 27.33 H new ATOM 150 N GLU A 11 7.258 -4.067 2.923 1.00 27.41 N ATOM 151 CA AGLU A 11 7.724 -5.387 3.363 0.50 27.74 C ATOM 152 CA BGLU A 11 7.727 -5.376 3.360 0.50 27.77 C ATOM 153 C GLU A 11 7.458 -5.779 4.805 1.00 27.44 C ATOM 154 O GLU A 11 7.141 -6.949 5.050 1.00 26.91 O ATOM 155 CB AGLU A 11 9.224 -5.549 3.062 0.50 28.14 C ATOM 156 CB BGLU A 11 9.240 -5.465 3.106 0.50 28.18 C ATOM 157 CG AGLU A 11 9.630 -5.325 1.592 0.50 29.45 C ATOM 158 CG BGLU A 11 9.627 -5.389 1.631 0.50 29.69 C ATOM 159 CD AGLU A 11 9.319 -6.504 0.661 0.50 31.60 C ATOM 160 CD BGLU A 11 11.046 -4.914 1.411 0.50 32.24 C ATOM 161 OE1AGLU A 11 8.339 -7.257 0.888 0.50 32.90 O ATOM 162 OE1BGLU A 11 11.642 -4.337 2.348 0.50 33.16 O ATOM 163 OE2AGLU A 11 10.069 -6.661 -0.327 0.50 33.96 O ATOM 164 OE2BGLU A 11 11.561 -5.102 0.286 0.50 34.32 O ATOM 0 H AGLU A 11 7.893 -3.510 2.760 0.50 27.41 H new ATOM 0 H BGLU A 11 7.892 -3.509 2.759 0.50 27.41 H new ATOM 0 HA AGLU A 11 7.175 -5.997 2.846 0.50 27.77 H new ATOM 0 HA BGLU A 11 7.200 -6.000 2.837 0.50 27.77 H new ATOM 0 HB2AGLU A 11 9.719 -4.926 3.617 0.50 28.18 H new ATOM 0 HB2BGLU A 11 9.682 -4.746 3.584 0.50 28.18 H new ATOM 0 HB3AGLU A 11 9.497 -6.442 3.325 0.50 28.18 H new ATOM 0 HB3BGLU A 11 9.572 -6.298 3.476 0.50 28.18 H new ATOM 0 HG2AGLU A 11 9.175 -4.536 1.259 0.50 29.69 H new ATOM 0 HG2BGLU A 11 9.519 -6.265 1.229 0.50 29.69 H new ATOM 0 HG3AGLU A 11 10.582 -5.141 1.555 0.50 29.69 H new ATOM 0 HG3BGLU A 11 9.017 -4.790 1.173 0.50 29.69 H new HETATM 176 C BIL A 12 4.890 -4.713 7.400 1.00 25.89 C HETATM 177 O BIL A 12 4.531 -5.813 7.806 1.00 25.49 O HETATM 178 CA BIL A 12 6.268 -4.180 7.637 1.00 26.04 C HETATM 179 CB BIL A 12 7.357 -5.070 7.139 1.00 26.91 C HETATM 180 N BIL A 12 7.585 -4.821 5.727 1.00 26.93 N HETATM 181 CG BIL A 12 8.668 -4.772 7.869 1.00 28.03 C HETATM 182 CD2 BIL A 12 8.625 -5.129 9.356 1.00 28.20 C HETATM 183 CD1 BIL A 12 9.808 -5.546 7.225 1.00 31.36 C HETATM 184 CE1 BIL A 12 11.110 -4.830 7.454 1.00 35.54 C HETATM 0 H3E1 BIL A 12 11.831 -5.330 7.041 1.00 35.54 H new HETATM 0 H3D2 BIL A 12 9.480 -4.919 9.764 1.00 28.20 H new HETATM 0 H2E1 BIL A 12 11.275 -4.754 8.407 1.00 35.54 H new HETATM 0 H2D2 BIL A 12 8.443 -6.077 9.456 1.00 28.20 H new HETATM 0 H2D1 BIL A 12 9.852 -6.441 7.597 1.00 31.36 H new HETATM 0 H1E1 BIL A 12 11.065 -3.944 7.063 1.00 35.54 H new HETATM 0 H1D2 BIL A 12 7.925 -4.618 9.792 1.00 28.20 H new HETATM 0 H1D1 BIL A 12 9.646 -5.643 6.273 1.00 31.36 H new HETATM 0 HG BIL A 12 8.806 -3.815 7.796 1.00 28.03 H new HETATM 0 HB BIL A 12 7.086 -5.989 7.293 1.00 26.91 H new HETATM 0 HAA BIL A 12 6.348 -3.314 7.207 1.00 26.04 H new HETATM 0 HA BIL A 12 6.390 -4.036 8.589 1.00 26.04 H new ATOM 198 N LEU A 13 4.099 -3.912 6.725 1.00 25.18 N ATOM 199 CA LEU A 13 2.733 -4.264 6.406 1.00 25.19 C ATOM 200 C LEU A 13 2.430 -5.464 5.551 1.00 25.15 C ATOM 201 O LEU A 13 1.522 -6.193 5.887 1.00 24.58 O ATOM 202 CB LEU A 13 2.003 -3.019 5.878 1.00 25.75 C ATOM 203 CG LEU A 13 1.996 -1.833 6.855 1.00 26.77 C ATOM 204 CD1 LEU A 13 1.801 -0.479 6.126 1.00 25.14 C ATOM 205 CD2 LEU A 13 0.922 -2.049 7.915 1.00 25.73 C ATOM 0 H LEU A 13 4.340 -3.139 6.434 1.00 25.18 H new ATOM 0 HA LEU A 13 2.402 -4.580 7.261 1.00 25.19 H new ATOM 0 HB2 LEU A 13 2.420 -2.739 5.048 1.00 25.75 H new ATOM 0 HB3 LEU A 13 1.087 -3.258 5.668 1.00 25.75 H new ATOM 0 HG LEU A 13 2.864 -1.791 7.287 1.00 26.77 H new ATOM 0 HD11 LEU A 13 1.802 0.242 6.775 1.00 25.14 H new ATOM 0 HD12 LEU A 13 2.524 -0.345 5.493 1.00 25.14 H new ATOM 0 HD13 LEU A 13 0.954 -0.485 5.652 1.00 25.14 H new ATOM 0 HD21 LEU A 13 0.919 -1.299 8.531 1.00 25.73 H new ATOM 0 HD22 LEU A 13 0.054 -2.119 7.487 1.00 25.73 H new ATOM 0 HD23 LEU A 13 1.108 -2.867 8.403 1.00 25.73 H new HETATM 217 N XCP A 14 3.161 -5.661 4.486 1.00 24.78 N HETATM 218 CB XCP A 14 2.923 -6.801 3.612 1.00 25.20 C HETATM 219 CG XCP A 14 2.761 -6.373 2.139 1.00 25.67 C HETATM 220 CD XCP A 14 3.478 -7.426 1.294 1.00 26.20 C HETATM 221 CE XCP A 14 3.890 -8.524 2.281 1.00 25.15 C HETATM 222 CA XCP A 14 4.082 -7.810 3.610 1.00 25.53 C HETATM 223 C XCP A 14 4.016 -8.750 4.815 1.00 25.89 C HETATM 224 O XCP A 14 3.166 -9.613 4.848 1.00 24.83 O HETATM 0 HGA XCP A 14 1.823 -6.318 1.898 1.00 25.67 H new HETATM 0 HG XCP A 14 3.144 -5.494 1.992 1.00 25.67 H new HETATM 0 HEA XCP A 14 3.208 -9.211 2.347 1.00 25.15 H new HETATM 0 HE XCP A 14 4.707 -8.962 1.997 1.00 25.15 H new HETATM 0 HDA XCP A 14 2.895 -7.777 0.603 1.00 26.20 H new HETATM 0 HD XCP A 14 4.252 -7.049 0.847 1.00 26.20 H new HETATM 0 HB XCP A 14 2.114 -7.203 3.966 1.00 25.20 H new HETATM 0 HA XCP A 14 4.959 -7.404 3.691 1.00 25.53 H new ATOM 234 N LYS A 15 4.919 -8.568 5.792 1.00 26.70 N ATOM 235 CA LYS A 15 4.941 -9.417 6.991 1.00 27.42 C ATOM 236 C LYS A 15 3.620 -9.509 7.726 1.00 26.74 C ATOM 237 O LYS A 15 3.183 -10.601 8.034 1.00 27.63 O ATOM 238 CB LYS A 15 6.017 -8.966 7.979 1.00 27.80 C ATOM 239 CG LYS A 15 6.163 -9.870 9.240 1.00 31.68 C ATOM 240 CD LYS A 15 6.502 -9.042 10.513 1.00 37.07 C ATOM 241 CE LYS A 15 7.171 -9.856 11.651 1.00 38.98 C ATOM 242 NZ LYS A 15 7.680 -8.961 12.767 1.00 39.22 N ATOM 0 H LYS A 15 5.526 -7.959 5.777 1.00 26.70 H new ATOM 0 HA LYS A 15 5.141 -10.302 6.647 1.00 27.42 H new ATOM 0 HB2 LYS A 15 6.870 -8.935 7.518 1.00 27.80 H new ATOM 0 HB3 LYS A 15 5.817 -8.061 8.266 1.00 27.80 H new ATOM 0 HG2 LYS A 15 5.338 -10.360 9.384 1.00 31.68 H new ATOM 0 HG3 LYS A 15 6.860 -10.527 9.087 1.00 31.68 H new ATOM 0 HD2 LYS A 15 7.091 -8.313 10.263 1.00 37.07 H new ATOM 0 HD3 LYS A 15 5.685 -8.644 10.853 1.00 37.07 H new ATOM 0 HE2 LYS A 15 6.532 -10.491 12.012 1.00 38.98 H new ATOM 0 HE3 LYS A 15 7.909 -10.371 11.289 1.00 38.98 H new ATOM 0 HZ1 LYS A 15 8.056 -9.461 13.400 1.00 39.22 H new ATOM 0 HZ2 LYS A 15 8.282 -8.393 12.441 1.00 39.22 H new ATOM 0 HZ3 LYS A 15 7.000 -8.504 13.115 1.00 39.22 H new ATOM 256 N LEU A 16 2.988 -8.392 8.047 1.00 26.38 N ATOM 257 CA LEU A 16 1.780 -8.414 8.892 1.00 26.17 C ATOM 258 C LEU A 16 0.549 -9.023 8.218 1.00 26.12 C ATOM 259 O LEU A 16 -0.152 -9.852 8.784 1.00 24.82 O ATOM 260 CB LEU A 16 1.427 -6.997 9.328 1.00 26.35 C ATOM 261 CG LEU A 16 0.901 -6.684 10.726 1.00 29.20 C ATOM 262 CD1 LEU A 16 -0.047 -5.516 10.682 1.00 27.07 C ATOM 263 CD2 LEU A 16 0.261 -7.848 11.399 1.00 28.96 C ATOM 0 H LEU A 16 3.233 -7.608 7.792 1.00 26.38 H new ATOM 0 HA LEU A 16 2.005 -8.981 9.646 1.00 26.17 H new ATOM 0 HB2 LEU A 16 2.225 -6.460 9.204 1.00 26.35 H new ATOM 0 HB3 LEU A 16 0.764 -6.669 8.701 1.00 26.35 H new ATOM 0 HG LEU A 16 1.677 -6.455 11.261 1.00 29.20 H new ATOM 0 HD11 LEU A 16 -0.372 -5.329 11.576 1.00 27.07 H new ATOM 0 HD12 LEU A 16 0.416 -4.736 10.337 1.00 27.07 H new ATOM 0 HD13 LEU A 16 -0.796 -5.729 10.104 1.00 27.07 H new ATOM 0 HD21 LEU A 16 -0.050 -7.583 12.279 1.00 28.96 H new ATOM 0 HD22 LEU A 16 -0.492 -8.155 10.869 1.00 28.96 H new ATOM 0 HD23 LEU A 16 0.907 -8.566 11.488 1.00 28.96 H new HETATM 275 O B3Y A 17 -0.797 -12.107 5.649 1.00 25.82 O HETATM 276 C B3Y A 17 0.092 -11.347 5.440 1.00 26.04 C HETATM 277 CA B3Y A 17 -0.244 -9.906 5.097 1.00 25.68 C HETATM 278 CB B3Y A 17 -0.830 -9.071 6.214 1.00 25.77 C HETATM 279 N B3Y A 17 0.298 -8.593 6.990 1.00 26.20 N HETATM 280 CG B3Y A 17 -1.602 -7.879 5.646 1.00 25.71 C HETATM 281 CD B3Y A 17 -2.258 -7.023 6.712 1.00 25.65 C HETATM 282 CE2 B3Y A 17 -3.499 -7.383 7.239 1.00 24.46 C HETATM 283 CF2 B3Y A 17 -4.106 -6.618 8.221 1.00 25.29 C HETATM 284 CZ B3Y A 17 -3.481 -5.490 8.698 1.00 24.35 C HETATM 285 OH B3Y A 17 -4.069 -4.747 9.684 1.00 25.72 O HETATM 286 CF1 B3Y A 17 -2.247 -5.127 8.178 1.00 25.05 C HETATM 287 CE1 B3Y A 17 -1.633 -5.888 7.190 1.00 25.09 C HETATM 0 HOH B3Y A 17 -3.576 -4.094 9.874 1.00 25.72 H new HETATM 0 HG3 B3Y A 17 -0.996 -7.328 5.126 1.00 25.71 H new HETATM 0 HG2 B3Y A 17 -2.283 -8.204 5.037 1.00 25.71 H new HETATM 0 HF2 B3Y A 17 -4.972 -6.878 8.572 1.00 25.29 H new HETATM 0 HF1 B3Y A 17 -1.806 -4.329 8.509 1.00 25.05 H new HETATM 0 HE2 B3Y A 17 -3.943 -8.181 6.913 1.00 24.46 H new HETATM 0 HE1 B3Y A 17 -0.769 -5.623 6.838 1.00 25.09 H new HETATM 0 HB B3Y A 17 -1.447 -9.592 6.751 1.00 25.77 H new HETATM 0 HA2 B3Y A 17 0.564 -9.471 4.784 1.00 25.68 H new HETATM 0 HA1 B3Y A 17 -0.871 -9.907 4.357 1.00 25.68 H new ATOM 299 N HIS A 18 1.362 -11.712 5.497 1.00 27.21 N ATOM 300 CA HIS A 18 1.794 -13.090 5.821 1.00 28.25 C ATOM 301 C HIS A 18 1.560 -13.731 7.189 1.00 28.53 C ATOM 302 O HIS A 18 1.198 -14.907 7.267 1.00 28.69 O ATOM 303 CB HIS A 18 3.280 -13.252 5.536 1.00 28.39 C ATOM 304 CG HIS A 18 3.669 -12.954 4.130 1.00 29.58 C ATOM 305 ND1 HIS A 18 2.884 -13.297 3.051 1.00 33.04 N ATOM 306 CD2 HIS A 18 4.778 -12.367 3.618 1.00 31.31 C ATOM 307 CE1 HIS A 18 3.479 -12.912 1.935 1.00 31.46 C ATOM 308 NE2 HIS A 18 4.634 -12.355 2.249 1.00 32.19 N ATOM 0 H HIS A 18 2.014 -11.171 5.349 1.00 27.21 H new ATOM 0 HA HIS A 18 1.171 -13.565 5.249 1.00 28.25 H new ATOM 0 HB2 HIS A 18 3.778 -12.668 6.129 1.00 28.39 H new ATOM 0 HB3 HIS A 18 3.542 -14.162 5.747 1.00 28.39 H new ATOM 0 HD2 HIS A 18 5.500 -12.035 4.101 1.00 31.31 H new ATOM 0 HE1 HIS A 18 3.141 -13.016 1.075 1.00 31.46 H new ATOM 0 HE2 HIS A 18 5.204 -12.036 1.689 1.00 32.19 H new HETATM 317 C BIL A 19 -0.937 -13.193 9.858 1.00 29.42 C HETATM 318 O BIL A 19 -1.266 -14.342 10.067 1.00 29.38 O HETATM 319 CA BIL A 19 0.440 -12.710 10.216 1.00 28.98 C HETATM 320 CB BIL A 19 1.576 -13.468 9.575 1.00 28.68 C HETATM 321 N BIL A 19 1.762 -12.978 8.230 1.00 28.56 N HETATM 322 CG BIL A 19 2.868 -13.173 10.325 1.00 29.41 C HETATM 323 CD2 BIL A 19 2.922 -13.790 11.734 1.00 31.06 C HETATM 324 CD1 BIL A 19 4.057 -13.676 9.546 1.00 31.31 C HETATM 325 CE1 BIL A 19 5.280 -13.251 10.316 1.00 34.94 C HETATM 0 H3E1 BIL A 19 6.076 -13.553 9.852 1.00 34.94 H new HETATM 0 H3D2 BIL A 19 3.767 -13.565 12.154 1.00 31.06 H new HETATM 0 H2E1 BIL A 19 5.256 -13.642 11.204 1.00 34.94 H new HETATM 0 H2D2 BIL A 19 2.841 -14.754 11.668 1.00 31.06 H new HETATM 0 H2D1 BIL A 19 4.026 -14.641 9.452 1.00 31.31 H new HETATM 0 H1E1 BIL A 19 5.297 -12.284 10.389 1.00 34.94 H new HETATM 0 H1D2 BIL A 19 2.192 -13.440 12.269 1.00 31.06 H new HETATM 0 H1D1 BIL A 19 4.066 -13.304 8.650 1.00 31.31 H new HETATM 0 HG BIL A 19 2.894 -12.208 10.422 1.00 29.41 H new HETATM 0 HB BIL A 19 1.371 -14.416 9.588 1.00 28.68 H new HETATM 0 HAA BIL A 19 0.514 -11.775 9.968 1.00 28.98 H new HETATM 0 HA BIL A 19 0.543 -12.756 11.179 1.00 28.98 H new ATOM 339 N GLU A 20 -1.741 -12.304 9.314 1.00 29.60 N ATOM 340 CA GLU A 20 -3.103 -12.626 8.917 1.00 30.90 C ATOM 341 C GLU A 20 -3.379 -13.875 8.093 1.00 30.16 C ATOM 342 O GLU A 20 -4.285 -14.670 8.418 1.00 29.03 O ATOM 343 CB GLU A 20 -3.706 -11.445 8.173 1.00 31.98 C ATOM 344 CG GLU A 20 -5.227 -11.451 8.172 1.00 36.75 C ATOM 345 CD GLU A 20 -5.773 -10.514 7.137 1.00 43.57 C ATOM 346 OE1 GLU A 20 -6.748 -9.773 7.439 1.00 48.33 O ATOM 347 OE2 GLU A 20 -5.205 -10.518 6.011 1.00 48.14 O ATOM 0 H GLU A 20 -1.515 -11.488 9.161 1.00 29.60 H new ATOM 0 HA GLU A 20 -3.509 -12.827 9.775 1.00 30.90 H new ATOM 0 HB2 GLU A 20 -3.392 -10.621 8.577 1.00 31.98 H new ATOM 0 HB3 GLU A 20 -3.388 -11.451 7.257 1.00 31.98 H new ATOM 0 HG2 GLU A 20 -5.549 -12.350 8.000 1.00 36.75 H new ATOM 0 HG3 GLU A 20 -5.554 -11.195 9.048 1.00 36.75 H new HETATM 354 N XCP A 21 -2.609 -14.047 7.038 1.00 29.45 N HETATM 355 CB XCP A 21 -2.789 -15.217 6.172 1.00 29.61 C HETATM 356 CG XCP A 21 -3.027 -14.767 4.733 1.00 30.16 C HETATM 357 CD XCP A 21 -2.867 -16.052 3.935 1.00 30.41 C HETATM 358 CE XCP A 21 -1.775 -16.828 4.658 1.00 29.30 C HETATM 359 CA XCP A 21 -1.596 -16.156 6.030 1.00 29.60 C HETATM 360 C XCP A 21 -1.565 -17.182 7.139 1.00 29.19 C HETATM 361 O XCP A 21 -2.329 -18.108 7.124 1.00 29.28 O HETATM 0 HGA XCP A 21 -3.910 -14.382 4.619 1.00 30.16 H new HETATM 0 HG XCP A 21 -2.386 -14.092 4.458 1.00 30.16 H new HETATM 0 HEA XCP A 21 -2.024 -17.760 4.760 1.00 29.30 H new HETATM 0 HE XCP A 21 -0.947 -16.809 4.154 1.00 29.30 H new HETATM 0 HDA XCP A 21 -3.696 -16.555 3.908 1.00 30.41 H new HETATM 0 HD XCP A 21 -2.617 -15.867 3.016 1.00 30.41 H new HETATM 0 HB XCP A 21 -3.520 -15.682 6.607 1.00 29.61 H new HETATM 0 HA XCP A 21 -0.755 -15.677 6.092 1.00 29.60 H new ATOM 371 N GLU A 22 -0.683 -17.003 8.085 1.00 29.65 N ATOM 372 CA GLU A 22 -0.565 -17.925 9.196 1.00 29.40 C ATOM 373 C GLU A 22 -1.804 -18.095 10.013 1.00 28.54 C ATOM 374 O GLU A 22 -2.104 -19.191 10.396 1.00 28.00 O ATOM 375 CB GLU A 22 0.522 -17.495 10.155 1.00 30.10 C ATOM 376 CG GLU A 22 1.901 -17.922 9.858 1.00 32.13 C ATOM 377 CD GLU A 22 2.021 -19.328 9.352 1.00 34.75 C ATOM 378 OE1 GLU A 22 1.956 -20.289 10.128 1.00 37.73 O ATOM 379 OE2 GLU A 22 2.230 -19.477 8.151 1.00 37.43 O ATOM 0 H GLU A 22 -0.131 -16.344 8.109 1.00 29.65 H new ATOM 0 HA GLU A 22 -0.364 -18.769 8.763 1.00 29.40 H new ATOM 0 HB2 GLU A 22 0.513 -16.526 10.203 1.00 30.10 H new ATOM 0 HB3 GLU A 22 0.290 -17.825 11.037 1.00 30.10 H new ATOM 0 HG2 GLU A 22 2.279 -17.320 9.198 1.00 32.13 H new ATOM 0 HG3 GLU A 22 2.435 -17.833 10.663 1.00 32.13 H new ATOM 386 N LEU A 23 -2.471 -17.006 10.351 1.00 28.46 N ATOM 387 CA LEU A 23 -3.584 -17.060 11.291 1.00 28.64 C ATOM 388 C LEU A 23 -4.838 -17.650 10.660 1.00 29.67 C ATOM 389 O LEU A 23 -5.707 -18.173 11.346 1.00 28.85 O ATOM 390 CB LEU A 23 -3.885 -15.684 11.868 1.00 28.22 C ATOM 391 CG LEU A 23 -2.884 -15.134 12.901 1.00 28.39 C ATOM 392 CD1 LEU A 23 -3.102 -13.614 13.095 1.00 27.24 C ATOM 393 CD2 LEU A 23 -3.028 -15.872 14.215 1.00 27.60 C ATOM 0 H LEU A 23 -2.297 -16.220 10.048 1.00 28.46 H new ATOM 0 HA LEU A 23 -3.310 -17.647 12.013 1.00 28.64 H new ATOM 0 HB2 LEU A 23 -3.940 -15.053 11.133 1.00 28.22 H new ATOM 0 HB3 LEU A 23 -4.762 -15.714 12.282 1.00 28.22 H new ATOM 0 HG LEU A 23 -1.982 -15.274 12.573 1.00 28.39 H new ATOM 0 HD11 LEU A 23 -2.468 -13.277 13.747 1.00 27.24 H new ATOM 0 HD12 LEU A 23 -2.970 -13.157 12.249 1.00 27.24 H new ATOM 0 HD13 LEU A 23 -4.005 -13.454 13.411 1.00 27.24 H new ATOM 0 HD21 LEU A 23 -2.393 -15.517 14.857 1.00 27.60 H new ATOM 0 HD22 LEU A 23 -3.929 -15.756 14.554 1.00 27.60 H new ATOM 0 HD23 LEU A 23 -2.854 -16.816 14.077 1.00 27.60 H new HETATM 405 N XCP A 24 -4.918 -17.560 9.354 1.00 30.77 N HETATM 406 CB XCP A 24 -6.070 -18.086 8.622 1.00 31.67 C HETATM 407 CG XCP A 24 -6.923 -16.998 7.952 1.00 32.40 C HETATM 408 CD XCP A 24 -7.217 -17.479 6.522 1.00 33.39 C HETATM 409 CE XCP A 24 -6.759 -18.940 6.480 1.00 32.93 C HETATM 410 CA XCP A 24 -5.557 -18.915 7.440 1.00 32.50 C HETATM 411 C XCP A 24 -5.115 -20.309 7.795 1.00 32.49 C HETATM 412 O XCP A 24 -5.924 -21.166 7.994 1.00 32.70 O HETATM 0 HGA XCP A 24 -7.747 -16.856 8.443 1.00 32.40 H new HETATM 0 HG XCP A 24 -6.451 -16.151 7.939 1.00 32.40 H new HETATM 0 HEA XCP A 24 -7.453 -19.548 6.780 1.00 32.93 H new HETATM 0 HE XCP A 24 -6.506 -19.217 5.586 1.00 32.93 H new HETATM 0 HDA XCP A 24 -8.162 -17.403 6.315 1.00 33.39 H new HETATM 0 HD XCP A 24 -6.740 -16.944 5.868 1.00 33.39 H new HETATM 0 HB XCP A 24 -6.595 -18.573 9.276 1.00 31.67 H new HETATM 0 HA XCP A 24 -4.753 -18.522 7.065 1.00 32.50 H new ATOM 422 N ARG A 25 -3.831 -20.527 7.870 1.00 32.81 N ATOM 423 CA ARG A 25 -3.322 -21.845 8.206 1.00 33.26 C ATOM 424 C ARG A 25 -3.616 -22.427 9.588 1.00 32.80 C ATOM 425 O ARG A 25 -3.901 -23.621 9.672 1.00 32.54 O ATOM 426 CB ARG A 25 -1.809 -21.881 7.994 1.00 33.52 C ATOM 427 CG ARG A 25 -1.405 -21.505 6.600 1.00 36.10 C ATOM 428 CD ARG A 25 0.001 -21.812 6.300 1.00 40.68 C ATOM 429 NE ARG A 25 0.303 -21.332 4.956 1.00 46.40 N ATOM 430 CZ ARG A 25 0.732 -20.100 4.656 1.00 50.43 C ATOM 431 NH1 ARG A 25 0.961 -19.774 3.386 1.00 52.64 N ATOM 432 NH2 ARG A 25 0.948 -19.186 5.601 1.00 50.83 N ATOM 0 H ARG A 25 -3.227 -19.930 7.731 1.00 32.81 H new ATOM 0 HA ARG A 25 -3.827 -22.413 7.603 1.00 33.26 H new ATOM 0 HB2 ARG A 25 -1.385 -21.276 8.623 1.00 33.52 H new ATOM 0 HB3 ARG A 25 -1.481 -22.772 8.192 1.00 33.52 H new ATOM 0 HG2 ARG A 25 -1.974 -21.972 5.968 1.00 36.10 H new ATOM 0 HG3 ARG A 25 -1.557 -20.556 6.471 1.00 36.10 H new ATOM 0 HD2 ARG A 25 0.584 -21.388 6.948 1.00 40.68 H new ATOM 0 HD3 ARG A 25 0.158 -22.767 6.360 1.00 40.68 H new ATOM 0 HE ARG A 25 0.197 -21.884 4.305 1.00 46.40 H new ATOM 0 HH11 ARG A 25 0.833 -20.354 2.764 1.00 52.64 H new ATOM 0 HH12 ARG A 25 1.237 -18.984 3.188 1.00 52.64 H new ATOM 0 HH21 ARG A 25 0.812 -19.381 6.427 1.00 50.83 H new ATOM 0 HH22 ARG A 25 1.224 -18.401 5.385 1.00 50.83 H new HETATM 446 C BIL A 26 -6.335 -21.787 12.200 1.00 32.70 C HETATM 447 O BIL A 26 -6.643 -22.941 12.405 1.00 32.38 O HETATM 448 CA BIL A 26 -4.971 -21.266 12.568 1.00 32.03 C HETATM 449 CB BIL A 26 -3.802 -22.025 12.001 1.00 31.96 C HETATM 450 N BIL A 26 -3.545 -21.596 10.630 1.00 32.08 N HETATM 451 CG BIL A 26 -2.508 -21.742 12.788 1.00 30.61 C HETATM 452 CD2 BIL A 26 -2.512 -22.281 14.220 1.00 27.04 C HETATM 453 CD1 BIL A 26 -1.300 -22.282 12.009 1.00 29.92 C HETATM 454 CE1 BIL A 26 0.058 -22.024 12.628 1.00 29.74 C HETATM 0 H3E1 BIL A 26 0.749 -22.403 12.062 1.00 29.74 H new HETATM 0 H3D2 BIL A 26 -1.669 -22.066 14.649 1.00 27.04 H new HETATM 0 H2E1 BIL A 26 0.098 -22.436 13.505 1.00 29.74 H new HETATM 0 H2D2 BIL A 26 -2.629 -23.244 14.203 1.00 27.04 H new HETATM 0 H2D1 BIL A 26 -1.410 -23.240 11.900 1.00 29.92 H new HETATM 0 H1E1 BIL A 26 0.198 -21.068 12.714 1.00 29.74 H new HETATM 0 H1D2 BIL A 26 -3.240 -21.876 14.716 1.00 27.04 H new HETATM 0 H1D1 BIL A 26 -1.310 -21.893 11.121 1.00 29.92 H new HETATM 0 HG BIL A 26 -2.447 -20.778 12.877 1.00 30.61 H new HETATM 0 HB BIL A 26 -4.031 -22.966 12.051 1.00 31.96 H new HETATM 0 HAA BIL A 26 -4.907 -20.343 12.277 1.00 32.03 H new HETATM 0 HA BIL A 26 -4.895 -21.264 13.535 1.00 32.03 H new ATOM 468 N LYS A 27 -7.152 -20.903 11.647 1.00 33.19 N ATOM 469 CA LYS A 27 -8.516 -21.207 11.220 1.00 33.98 C ATOM 470 C LYS A 27 -8.706 -22.420 10.333 1.00 34.51 C ATOM 471 O LYS A 27 -9.604 -23.229 10.558 1.00 34.98 O ATOM 472 CB LYS A 27 -9.123 -19.990 10.505 1.00 34.06 C ATOM 473 CG LYS A 27 -9.366 -18.772 11.403 1.00 35.10 C ATOM 0 H LYS A 27 -6.925 -20.086 11.504 1.00 33.19 H new ATOM 0 HA LYS A 27 -8.968 -21.425 12.050 1.00 33.98 H new ATOM 0 HB2 LYS A 27 -8.533 -19.729 9.780 1.00 34.06 H new ATOM 0 HB3 LYS A 27 -9.966 -20.254 10.104 1.00 34.06 H new HETATM 480 N XPC A 28 -7.871 -22.544 9.337 1.00 35.10 N HETATM 481 CB XPC A 28 -7.968 -23.681 8.420 1.00 35.72 C HETATM 482 CG XPC A 28 -8.226 -23.156 6.991 1.00 35.71 C HETATM 483 ND XPC A 28 -7.439 -24.062 6.044 1.00 36.21 N HETATM 484 CE XPC A 28 -6.800 -25.165 6.902 1.00 37.17 C HETATM 485 CA XPC A 28 -6.727 -24.576 8.323 1.00 36.52 C HETATM 486 C XPC A 28 -6.768 -25.662 9.380 1.00 37.36 C HETATM 487 O XPC A 28 -7.566 -26.562 9.279 1.00 36.64 O HETATM 0 HND XPC A 28 -7.367 -23.971 5.192 1.00 36.21 H new HETATM 0 HGA XPC A 28 -9.173 -23.178 6.781 1.00 35.71 H new HETATM 0 HG XPC A 28 -7.938 -22.234 6.905 1.00 35.71 H new HETATM 0 HEA XPC A 28 -7.333 -25.975 6.885 1.00 37.17 H new HETATM 0 HE XPC A 28 -5.918 -25.398 6.573 1.00 37.17 H new HETATM 0 HB XPC A 28 -8.686 -24.221 8.787 1.00 35.72 H new HETATM 0 HA XPC A 28 -5.899 -24.094 8.475 1.00 36.52 H new ATOM 497 N LEU A 29 -5.908 -25.559 10.374 1.00 38.18 N ATOM 498 CA LEU A 29 -5.849 -26.534 11.445 1.00 39.39 C ATOM 499 C LEU A 29 -7.221 -26.779 12.070 1.00 41.18 C ATOM 500 O LEU A 29 -7.627 -27.921 12.238 1.00 41.27 O ATOM 501 CB LEU A 29 -4.862 -26.074 12.520 1.00 38.79 C ATOM 502 CG LEU A 29 -4.569 -27.045 13.665 1.00 37.88 C ATOM 503 CD1 LEU A 29 -3.940 -28.301 13.143 1.00 37.04 C ATOM 504 CD2 LEU A 29 -3.667 -26.405 14.677 1.00 34.93 C ATOM 0 H LEU A 29 -5.339 -24.919 10.448 1.00 38.18 H new ATOM 0 HA LEU A 29 -5.546 -27.372 11.061 1.00 39.39 H new ATOM 0 HB2 LEU A 29 -4.022 -25.861 12.085 1.00 38.79 H new ATOM 0 HB3 LEU A 29 -5.199 -25.250 12.904 1.00 38.79 H new ATOM 0 HG LEU A 29 -5.410 -27.272 14.092 1.00 37.88 H new ATOM 0 HD11 LEU A 29 -3.761 -28.904 13.881 1.00 37.04 H new ATOM 0 HD12 LEU A 29 -4.543 -28.729 12.515 1.00 37.04 H new ATOM 0 HD13 LEU A 29 -3.108 -28.084 12.694 1.00 37.04 H new ATOM 0 HD21 LEU A 29 -3.491 -27.032 15.396 1.00 34.93 H new ATOM 0 HD22 LEU A 29 -2.831 -26.156 14.254 1.00 34.93 H new ATOM 0 HD23 LEU A 29 -4.095 -25.613 15.037 1.00 34.93 H new ATOM 516 N LEU A 30 -7.941 -25.710 12.378 1.00 43.31 N ATOM 517 CA LEU A 30 -9.121 -25.814 13.199 1.00 45.68 C ATOM 518 C LEU A 30 -10.332 -26.246 12.402 1.00 48.61 C ATOM 519 O LEU A 30 -11.394 -26.492 12.972 1.00 49.11 O ATOM 520 CB LEU A 30 -9.415 -24.480 13.906 1.00 45.44 C ATOM 521 CG LEU A 30 -8.424 -23.916 14.946 1.00 44.48 C ATOM 522 CD1 LEU A 30 -9.164 -22.994 15.892 1.00 42.89 C ATOM 523 CD2 LEU A 30 -7.700 -24.978 15.726 1.00 42.13 C ATOM 0 H LEU A 30 -7.756 -24.912 12.116 1.00 43.31 H new ATOM 0 HA LEU A 30 -8.940 -26.497 13.864 1.00 45.68 H new ATOM 0 HB2 LEU A 30 -9.522 -23.807 13.216 1.00 45.44 H new ATOM 0 HB3 LEU A 30 -10.274 -24.572 14.348 1.00 45.44 H new ATOM 0 HG LEU A 30 -7.743 -23.431 14.454 1.00 44.48 H new ATOM 0 HD11 LEU A 30 -8.544 -22.637 16.547 1.00 42.89 H new ATOM 0 HD12 LEU A 30 -9.559 -22.264 15.390 1.00 42.89 H new ATOM 0 HD13 LEU A 30 -9.864 -23.489 16.346 1.00 42.89 H new ATOM 0 HD21 LEU A 30 -7.096 -24.560 16.359 1.00 42.13 H new ATOM 0 HD22 LEU A 30 -8.343 -25.523 16.206 1.00 42.13 H new ATOM 0 HD23 LEU A 30 -7.193 -25.538 15.117 1.00 42.13 H new HETATM 535 N XCP A 31 -10.181 -26.340 11.095 1.00 52.83 N HETATM 536 CB XCP A 31 -11.291 -26.749 10.236 1.00 56.26 C HETATM 537 CG XCP A 31 -12.427 -25.717 10.264 1.00 57.24 C HETATM 538 CD XCP A 31 -12.456 -25.099 8.862 1.00 58.82 C HETATM 539 CE XCP A 31 -12.031 -26.250 7.943 1.00 59.43 C HETATM 540 CA XCP A 31 -10.904 -26.906 8.741 1.00 58.96 C HETATM 541 C XCP A 31 -10.770 -28.389 8.565 1.00 61.68 C HETATM 542 O XCP A 31 -11.687 -29.044 8.123 1.00 62.11 O HETATM 0 HGA XCP A 31 -13.275 -26.137 10.478 1.00 57.24 H new HETATM 0 HG XCP A 31 -12.267 -25.040 10.940 1.00 57.24 H new HETATM 0 HEA XCP A 31 -12.761 -26.866 7.774 1.00 59.43 H new HETATM 0 HE XCP A 31 -11.724 -25.930 7.080 1.00 59.43 H new HETATM 0 HDA XCP A 31 -13.341 -24.772 8.636 1.00 58.82 H new HETATM 0 HD XCP A 31 -11.849 -24.346 8.793 1.00 58.82 H new HETATM 0 HB XCP A 31 -11.562 -27.608 10.597 1.00 56.26 H new HETATM 0 HA XCP A 31 -10.082 -26.485 8.444 1.00 58.96 H new ATOM 552 N GLU A 32 -9.602 -28.903 8.922 1.00 64.79 N ATOM 553 CA GLU A 32 -9.318 -30.324 8.812 1.00 67.02 C ATOM 554 C GLU A 32 -10.185 -30.997 9.893 1.00 68.52 C ATOM 555 O GLU A 32 -10.735 -32.087 9.657 1.00 68.83 O ATOM 556 CB GLU A 32 -7.837 -30.598 9.066 1.00 67.33 C ATOM 557 CG GLU A 32 -6.900 -29.847 8.135 1.00 68.26 C ATOM 558 CD GLU A 32 -5.455 -30.284 8.300 1.00 69.95 C ATOM 559 OE1 GLU A 32 -4.972 -30.264 9.461 1.00 69.62 O ATOM 560 OE2 GLU A 32 -4.814 -30.647 7.272 1.00 71.19 O ATOM 0 H GLU A 32 -8.951 -28.437 9.235 1.00 64.79 H new ATOM 0 HA GLU A 32 -9.517 -30.664 7.925 1.00 67.02 H new ATOM 0 HB2 GLU A 32 -7.626 -30.360 9.982 1.00 67.33 H new ATOM 0 HB3 GLU A 32 -7.674 -31.550 8.975 1.00 67.33 H new ATOM 0 HG2 GLU A 32 -7.176 -29.990 7.216 1.00 68.26 H new ATOM 0 HG3 GLU A 32 -6.970 -28.895 8.307 1.00 68.26 H new HETATM 567 N XPC A 33 -10.293 -30.326 11.079 1.00 70.16 N HETATM 568 CB XPC A 33 -11.098 -30.850 12.222 1.00 71.07 C HETATM 569 CG XPC A 33 -10.282 -31.775 13.150 1.00 71.36 C HETATM 570 ND XPC A 33 -11.173 -31.968 14.390 1.00 71.44 N HETATM 571 CE XPC A 33 -12.008 -30.672 14.496 1.00 71.67 C HETATM 572 CA XPC A 33 -11.693 -29.820 13.245 1.00 71.54 C HETATM 573 C XPC A 33 -12.949 -29.081 12.775 1.00 72.04 C HETATM 574 O XPC A 33 -13.664 -28.497 13.589 1.00 72.43 O HETATM 0 HND XPC A 33 -11.200 -32.651 14.912 1.00 71.44 H new HETATM 0 HGA XPC A 33 -10.087 -32.623 12.720 1.00 71.36 H new HETATM 0 HG XPC A 33 -9.431 -31.375 13.387 1.00 71.36 H new HETATM 0 HEA XPC A 33 -12.955 -30.878 14.540 1.00 71.67 H new HETATM 0 HE XPC A 33 -11.785 -30.187 15.306 1.00 71.67 H new HETATM 0 HB XPC A 33 -11.811 -31.272 11.717 1.00 71.07 H new HETATM 0 HA XPC A 33 -11.056 -29.104 13.393 1.00 71.54 H new TER 584 XPC A 33 HETATM 585 C1 16A A 34 -5.074 -8.056 3.573 0.50 44.66 C HETATM 586 C2 16A A 34 -3.949 -7.615 2.627 0.50 45.09 C HETATM 587 C3 16A A 34 -3.664 -6.105 2.749 0.50 45.44 C HETATM 588 C4 16A A 34 -2.166 -5.735 2.627 0.50 44.37 C HETATM 589 C5 16A A 34 -1.885 -4.351 3.247 0.50 42.87 C HETATM 590 C6 16A A 34 -0.630 -3.702 2.665 0.50 41.90 C HETATM 591 C7 16A A 34 -0.959 -2.353 2.030 0.50 41.42 C HETATM 592 C8 16A A 34 0.042 -1.291 2.460 0.50 41.37 C HETATM 593 C9 16A A 34 -0.513 0.098 2.188 0.50 41.48 C HETATM 594 C10 16A A 34 0.595 1.109 1.907 0.50 41.95 C HETATM 595 C11 16A A 34 0.362 2.398 2.690 0.50 43.50 C HETATM 596 C12 16A A 34 1.177 3.540 2.090 0.50 45.28 C HETATM 597 C13 16A A 34 1.128 4.799 2.959 0.50 47.19 C HETATM 598 C14 16A A 34 2.060 5.908 2.425 0.50 49.47 C HETATM 599 C15 16A A 34 3.406 5.965 3.193 0.50 51.40 C HETATM 600 C16 16A A 34 4.190 7.281 2.963 0.50 51.88 C HETATM 601 N1 16A A 34 5.562 7.205 3.511 0.50 52.44 N HETATM 602 C17 16A A 34 6.477 7.899 2.589 0.50 53.18 C HETATM 603 C18 16A A 34 5.649 7.892 4.800 0.50 52.35 C HETATM 604 C19 16A A 34 5.977 5.803 3.708 0.50 52.31 C HETATM 0 H193 16A A 34 5.370 5.370 4.329 0.50 52.31 H new HETATM 0 H192 16A A 34 5.956 5.337 2.858 0.50 52.31 H new HETATM 0 H191 16A A 34 6.878 5.779 4.067 0.50 52.31 H new HETATM 0 H183 16A A 34 5.410 8.825 4.686 0.50 52.35 H new HETATM 0 H182 16A A 34 5.039 7.477 5.430 0.50 52.35 H new HETATM 0 H181 16A A 34 6.555 7.829 5.140 0.50 52.35 H new HETATM 0 H173 16A A 34 6.446 7.472 1.719 0.50 53.18 H new HETATM 0 H172 16A A 34 6.208 8.827 2.503 0.50 53.18 H new HETATM 0 H171 16A A 34 7.381 7.856 2.937 0.50 53.18 H new HETATM 0 H162 16A A 34 4.231 7.471 2.013 0.50 51.88 H new HETATM 0 H161 16A A 34 3.715 8.017 3.379 0.50 51.88 H new HETATM 0 H152 16A A 34 3.234 5.860 4.142 0.50 51.40 H new HETATM 0 H151 16A A 34 3.958 5.216 2.921 0.50 51.40 H new HETATM 0 H142 16A A 34 2.234 5.756 1.483 0.50 49.47 H new HETATM 0 H141 16A A 34 1.613 6.766 2.496 0.50 49.47 H new HETATM 0 H132 16A A 34 0.218 5.132 2.993 0.50 47.19 H new HETATM 0 H131 16A A 34 1.382 4.574 3.868 0.50 47.19 H new HETATM 0 H122 16A A 34 2.099 3.257 1.984 0.50 45.28 H new HETATM 0 H121 16A A 34 0.840 3.746 1.204 0.50 45.28 H new HETATM 0 H112 16A A 34 -0.581 2.625 2.678 0.50 43.50 H new HETATM 0 H111 16A A 34 0.611 2.269 3.619 0.50 43.50 H new HETATM 0 H102 16A A 34 1.454 0.729 2.149 0.50 41.95 H new HETATM 0 H101 16A A 34 0.628 1.304 0.957 0.50 41.95 H new HETATM 0 H92 16A A 34 -1.117 0.062 1.430 0.50 41.48 H new HETATM 0 H91 16A A 34 -1.033 0.393 2.951 0.50 41.48 H new HETATM 0 H82 16A A 34 0.240 -1.388 3.405 0.50 41.37 H new HETATM 0 H81 16A A 34 0.877 -1.412 1.981 0.50 41.37 H new HETATM 0 H72 16A A 34 -0.953 -2.436 1.064 0.50 41.42 H new HETATM 0 H71 16A A 34 -1.854 -2.081 2.285 0.50 41.42 H new HETATM 0 H62 16A A 34 0.031 -3.582 3.365 0.50 41.90 H new HETATM 0 H61 16A A 34 -0.236 -4.289 2.001 0.50 41.90 H new HETATM 0 H52 16A A 34 -2.647 -3.770 3.096 0.50 42.87 H new HETATM 0 H51 16A A 34 -1.784 -4.443 4.207 0.50 42.87 H new HETATM 0 H42 16A A 34 -1.626 -6.408 3.071 0.50 44.37 H new HETATM 0 H41 16A A 34 -1.905 -5.733 1.693 0.50 44.37 H new HETATM 0 H32 16A A 34 -4.161 -5.635 2.061 0.50 45.44 H new HETATM 0 H31 16A A 34 -3.997 -5.791 3.604 0.50 45.44 H new HETATM 0 H22 16A A 34 -3.142 -8.115 2.828 0.50 45.09 H new HETATM 0 H21 16A A 34 -4.193 -7.826 1.712 0.50 45.09 H new HETATM 0 H13 16A A 34 -4.820 -7.866 4.490 0.50 44.66 H new HETATM 0 H12 16A A 34 -5.887 -7.573 3.357 0.50 44.66 H new HETATM 0 H11 16A A 34 -5.228 -9.008 3.471 0.50 44.66 H new HETATM 647 O HOH A 35 -4.961 -22.503 4.918 1.00 37.15 O HETATM 648 O HOH A 36 -6.272 -18.035 14.024 1.00 34.15 O HETATM 649 O HOH A 37 -6.566 -13.948 10.020 1.00 37.72 O HETATM 650 O HOH A 38 2.230 -16.651 5.503 1.00 44.79 O HETATM 651 O HOH A 39 7.910 -8.995 3.666 1.00 43.59 O HETATM 652 O HOH A 40 3.158 -23.030 5.391 1.00 40.77 O HETATM 653 O HOH A 41 -2.876 -25.455 8.285 1.00 42.28 O HETATM 654 O HOH A 42 12.971 -4.077 4.291 1.00 52.44 O HETATM 655 O HOH A 43 -10.465 -25.059 5.011 1.00 57.07 O HETATM 656 O HOH A 44 6.923 -12.629 6.199 1.00 55.73 O HETATM 657 O HOH A 45 -11.877 -22.614 11.859 1.00 52.52 O HETATM 658 O HOH A 46 -7.106 -8.618 10.316 1.00 47.26 O HETATM 659 O HOH A 47 -7.037 -16.155 3.072 1.00 58.41 O HETATM 660 O HOH A 48 -7.284 -14.519 4.802 1.00 49.49 O HETATM 661 O HOH A 49 -12.139 -34.016 8.522 1.00 78.33 O HETATM 662 O HOH A 50 -3.360 -11.188 4.293 1.00 40.28 O HETATM 663 O HOH A 51 6.482 -6.790 13.150 1.00 49.02 O HETATM 664 O HOH A 52 18.121 2.216 -0.540 1.00 74.61 O HETATM 665 O HOH A 53 13.550 -2.634 1.447 1.00 67.17 O HETATM 666 O HOH A 54 0.870 -24.019 3.241 0.50 31.71 O HETATM 667 O HOH A 55 12.538 3.196 -1.703 1.00 48.06 O HETATM 668 O HOH A 56 -9.062 -20.887 3.988 1.00 55.30 O CONECT 5 35 CONECT 6 36 CONECT 27 29 31 49 CONECT 28 30 32 49 CONECT 29 27 CONECT 30 28 CONECT 31 27 33 39 41 CONECT 32 28 34 40 42 CONECT 33 31 35 37 43 CONECT 34 32 36 38 44 CONECT 35 5 33 45 CONECT 36 6 34 46 CONECT 37 33 47 CONECT 38 34 48 CONECT 39 31 CONECT 40 32 CONECT 41 31 CONECT 42 32 CONECT 43 33 CONECT 44 34 CONECT 45 35 CONECT 46 36 CONECT 47 37 CONECT 48 38 CONECT 49 27 28 CONECT 52 75 CONECT 75 52 76 83 CONECT 76 75 77 80 84 CONECT 77 76 78 85 86 CONECT 78 77 79 87 88 CONECT 79 78 80 89 90 CONECT 80 76 79 81 91 CONECT 81 80 82 92 CONECT 82 81 CONECT 83 75 CONECT 84 76 CONECT 85 77 CONECT 86 77 CONECT 87 78 CONECT 88 78 CONECT 89 79 CONECT 90 79 CONECT 91 80 CONECT 92 81 CONECT 116 133 CONECT 133 116 134 141 CONECT 134 133 135 138 142 CONECT 135 134 136 143 144 CONECT 136 135 137 145 146 CONECT 137 136 138 147 148 CONECT 138 134 137 139 149 CONECT 139 138 140 150 CONECT 140 139 CONECT 141 133 CONECT 142 134 CONECT 143 135 CONECT 144 135 CONECT 145 136 CONECT 146 136 CONECT 147 137 CONECT 148 137 CONECT 149 138 CONECT 150 139 CONECT 153 180 CONECT 176 177 178 198 CONECT 177 176 CONECT 178 176 179 185 186 CONECT 179 178 180 181 187 CONECT 180 153 179 188 CONECT 181 179 182 183 189 CONECT 182 181 190 191 192 CONECT 183 181 184 193 194 CONECT 184 183 195 196 197 CONECT 185 178 CONECT 186 178 CONECT 187 179 CONECT 188 180 CONECT 189 181 CONECT 190 182 CONECT 191 182 CONECT 192 182 CONECT 193 183 CONECT 194 183 CONECT 195 184 CONECT 196 184 CONECT 197 184 CONECT 198 176 CONECT 200 217 CONECT 217 200 218 225 CONECT 218 217 219 222 226 CONECT 219 218 220 227 228 CONECT 220 219 221 229 230 CONECT 221 220 222 231 232 CONECT 222 218 221 223 233 CONECT 223 222 224 234 CONECT 224 223 CONECT 225 217 CONECT 226 218 CONECT 227 219 CONECT 228 219 CONECT 229 220 CONECT 230 220 CONECT 231 221 CONECT 232 221 CONECT 233 222 CONECT 234 223 CONECT 258 279 CONECT 275 276 CONECT 276 275 277 299 CONECT 277 276 278 288 289 CONECT 278 277 279 280 290 CONECT 279 258 278 291 CONECT 280 278 281 292 293 CONECT 281 280 282 287 CONECT 282 281 283 294 CONECT 283 282 284 295 CONECT 284 283 285 286 CONECT 285 284 296 CONECT 286 284 287 297 CONECT 287 281 286 298 CONECT 288 277 CONECT 289 277 CONECT 290 278 CONECT 291 279 CONECT 292 280 CONECT 293 280 CONECT 294 282 CONECT 295 283 CONECT 296 285 CONECT 297 286 CONECT 298 287 CONECT 299 276 CONECT 301 321 CONECT 317 318 319 339 CONECT 318 317 CONECT 319 317 320 326 327 CONECT 320 319 321 322 328 CONECT 321 301 320 329 CONECT 322 320 323 324 330 CONECT 323 322 331 332 333 CONECT 324 322 325 334 335 CONECT 325 324 336 337 338 CONECT 326 319 CONECT 327 319 CONECT 328 320 CONECT 329 321 CONECT 330 322 CONECT 331 323 CONECT 332 323 CONECT 333 323 CONECT 334 324 CONECT 335 324 CONECT 336 325 CONECT 337 325 CONECT 338 325 CONECT 339 317 CONECT 341 354 CONECT 354 341 355 362 CONECT 355 354 356 359 363 CONECT 356 355 357 364 365 CONECT 357 356 358 366 367 CONECT 358 357 359 368 369 CONECT 359 355 358 360 370 CONECT 360 359 361 371 CONECT 361 360 CONECT 362 354 CONECT 363 355 CONECT 364 356 CONECT 365 356 CONECT 366 357 CONECT 367 357 CONECT 368 358 CONECT 369 358 CONECT 370 359 CONECT 371 360 CONECT 388 405 CONECT 405 388 406 413 CONECT 406 405 407 410 414 CONECT 407 406 408 415 416 CONECT 408 407 409 417 418 CONECT 409 408 410 419 420 CONECT 410 406 409 411 421 CONECT 411 410 412 422 CONECT 412 411 CONECT 413 405 CONECT 414 406 CONECT 415 407 CONECT 416 407 CONECT 417 408 CONECT 418 408 CONECT 419 409 CONECT 420 409 CONECT 421 410 CONECT 422 411 CONECT 424 450 CONECT 446 447 448 468 CONECT 447 446 CONECT 448 446 449 455 456 CONECT 449 448 450 451 457 CONECT 450 424 449 458 CONECT 451 449 452 453 459 CONECT 452 451 460 461 462 CONECT 453 451 454 463 464 CONECT 454 453 465 466 467 CONECT 455 448 CONECT 456 448 CONECT 457 449 CONECT 458 450 CONECT 459 451 CONECT 460 452 CONECT 461 452 CONECT 462 452 CONECT 463 453 CONECT 464 453 CONECT 465 454 CONECT 466 454 CONECT 467 454 CONECT 468 446 CONECT 470 480 CONECT 480 470 481 488 CONECT 481 480 482 485 489 CONECT 482 481 483 490 491 CONECT 483 482 484 492 CONECT 484 483 485 493 494 CONECT 485 481 484 486 495 CONECT 486 485 487 497 CONECT 487 486 CONECT 488 480 CONECT 489 481 CONECT 490 482 CONECT 491 482 CONECT 492 483 CONECT 493 484 CONECT 494 484 CONECT 495 485 CONECT 497 486 CONECT 518 535 CONECT 535 518 536 543 CONECT 536 535 537 540 544 CONECT 537 536 538 545 546 CONECT 538 537 539 547 548 CONECT 539 538 540 549 550 CONECT 540 536 539 541 551 CONECT 541 540 542 552 CONECT 542 541 CONECT 543 535 CONECT 544 536 CONECT 545 537 CONECT 546 537 CONECT 547 538 CONECT 548 538 CONECT 549 539 CONECT 550 539 CONECT 551 540 CONECT 552 541 CONECT 554 567 CONECT 567 554 568 575 CONECT 568 567 569 572 576 CONECT 569 568 570 577 578 CONECT 570 569 571 579 CONECT 571 570 572 580 581 CONECT 572 568 571 573 582 CONECT 573 572 574 CONECT 574 573 CONECT 575 567 CONECT 576 568 CONECT 577 569 CONECT 578 569 CONECT 579 570 CONECT 580 571 CONECT 581 571 CONECT 582 572 CONECT 585 586 605 606 607 CONECT 586 585 587 608 609 CONECT 587 586 588 610 611 CONECT 588 587 589 612 613 CONECT 589 588 590 614 615 CONECT 590 589 591 616 617 CONECT 591 590 592 618 619 CONECT 592 591 593 620 621 CONECT 593 592 594 622 623 CONECT 594 593 595 624 625 CONECT 595 594 596 626 627 CONECT 596 595 597 628 629 CONECT 597 596 598 630 631 CONECT 598 597 599 632 633 CONECT 599 598 600 634 635 CONECT 600 599 601 636 637 CONECT 601 600 602 603 604 CONECT 602 601 638 639 640 CONECT 603 601 641 642 643 CONECT 604 601 644 645 646 CONECT 605 585 CONECT 606 585 CONECT 607 585 CONECT 608 586 CONECT 609 586 CONECT 610 587 CONECT 611 587 CONECT 612 588 CONECT 613 588 CONECT 614 589 CONECT 615 589 CONECT 616 590 CONECT 617 590 CONECT 618 591 CONECT 619 591 CONECT 620 592 CONECT 621 592 CONECT 622 593 CONECT 623 593 CONECT 624 594 CONECT 625 594 CONECT 626 595 CONECT 627 595 CONECT 628 596 CONECT 629 596 CONECT 630 597 CONECT 631 597 CONECT 632 598 CONECT 633 598 CONECT 634 599 CONECT 635 599 CONECT 636 600 CONECT 637 600 CONECT 638 602 CONECT 639 602 CONECT 640 602 CONECT 641 603 CONECT 642 603 CONECT 643 603 CONECT 644 604 CONECT 645 604 CONECT 646 604 END