USER MOD reduce.3.24.130724 H: found=0, std=0, add=876, rem=0, adj=33 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER ELECTRON TRANSPORT 25-AUG-92 1RAP TITLE THE STRUCTURE AND FUNCTION OF OMEGA LOOP A REPLACEMENTS IN TITLE 2 CYTOCHROME C COMPND MOL_ID: 1; COMPND 2 MOLECULE: REP A2 ISO-1-CYTOCHROME C; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; SOURCE 3 ORGANISM_COMMON: BAKER'S YEAST; SOURCE 4 ORGANISM_TAXID: 4932 KEYWDS ELECTRON TRANSPORT EXPDTA X-RAY DIFFRACTION AUTHOR M.E.P.MURPHY,G.D.BRAYER REVDAT 3 24-FEB-09 1RAP 1 VERSN REVDAT 2 01-APR-03 1RAP 1 JRNL REVDAT 1 31-OCT-93 1RAP 0 JRNL AUTH M.E.MURPHY,J.S.FETROW,R.E.BURTON,G.D.BRAYER JRNL TITL THE STRUCTURE AND FUNCTION OF OMEGA LOOP A JRNL TITL 2 REPLACEMENTS IN CYTOCHROME C. JRNL REF PROTEIN SCI. V. 2 1429 1993 JRNL REFN ISSN 0961-8368 JRNL PMID 8401228 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH G.V.LOUIE,G.D.BRAYER REMARK 1 TITL HIGH-RESOLUTION REFINEMENT OF YEAST REMARK 1 TITL 2 ISO-1-CYTOCHROME C AND COMPARISONS WITH OTHER REMARK 1 TITL 3 EUKARYOTIC CYTOCHROMES C REMARK 1 REF J.MOL.BIOL. V. 214 527 1990 REMARK 1 REFN ISSN 0022-2836 REMARK 1 REFERENCE 2 REMARK 1 AUTH J.S.FETROW,T.S.CARDILLO,F.SHERMAN REMARK 1 TITL DELETIONS AND REPLACEMENTS OF OMEGA LOOPS IN YEAST REMARK 1 TITL 2 ISO-1-CYTOCHROME C REMARK 1 REF PROTEINS V. 6 372 1989 REMARK 1 REFN ISSN 0887-3585 REMARK 1 REFERENCE 3 REMARK 1 AUTH G.V.LOUIE,W.L.B.HUTCHEON,G.D.BRAYER REMARK 1 TITL YEAST ISO-1-CYTOCHROME C: A 2.8 ANGSTROMS REMARK 1 TITL 2 RESOLUTION THREE-DIMENSIONAL STRUCTURE REMARK 1 TITL 3 DETERMINATION REMARK 1 REF J.MOL.BIOL. V. 199 295 1988 REMARK 1 REFN ISSN 0022-2836 REMARK 2 REMARK 2 RESOLUTION. 2.25 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PROLSQ REMARK 3 AUTHORS : KONNERT,HENDRICKSON REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.25 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 REMARK 3 COMPLETENESS FOR RANGE (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : 4197 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING + TEST SET) : 0.183 REMARK 3 R VALUE (WORKING SET) : NULL REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL REMARK 3 FREE R VALUE (NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 846 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 51 REMARK 3 SOLVENT ATOMS : 51 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 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA REMARK 3 BOND LENGTH (A) : 0.018 ; NULL REMARK 3 ANGLE DISTANCE (A) : NULL ; NULL REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : NULL ; NULL REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL REMARK 3 REMARK 3 PLANE RESTRAINT (A) : NULL ; NULL REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : NULL ; NULL REMARK 3 REMARK 3 NON-BONDED CONTACT RESTRAINTS. REMARK 3 SINGLE TORSION (A) : NULL ; NULL REMARK 3 MULTIPLE TORSION (A) : NULL ; NULL REMARK 3 H-BOND (X...Y) (A) : NULL ; NULL REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL REMARK 3 REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS. REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL REMARK 3 PLANAR (DEGREES) : NULL ; NULL REMARK 3 STAGGERED (DEGREES) : NULL ; NULL REMARK 3 TRANSVERSE (DEGREES) : NULL ; 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 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1RAP COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : NULL REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : NULL REMARK 200 DETECTOR MANUFACTURER : NULL REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL REMARK 200 RESOLUTION RANGE HIGH (A) : NULL REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: NULL REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 34.85 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.89 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -Y+1/2,X+1/2,Z+3/4 REMARK 290 4555 Y+1/2,-X+1/2,Z+1/4 REMARK 290 5555 -X+1/2,Y+1/2,-Z+3/4 REMARK 290 6555 X+1/2,-Y+1/2,-Z+1/4 REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,-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 0.00000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 68.81500 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 18.19000 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 18.19000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 103.22250 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 18.19000 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 18.19000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 34.40750 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 18.19000 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 18.19000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 103.22250 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 18.19000 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 18.19000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 34.40750 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 68.81500 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: DIMERIC 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 350 BIOMT1 2 0.000000 1.000000 0.000000 -36.38000 REMARK 350 BIOMT2 2 1.000000 0.000000 0.000000 36.38000 REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 0.00000 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 NZ LYS A -2 O LYS A 79 3554 2.16 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 13 NE - CZ - NH1 ANGL. DEV. = -3.9 DEGREES REMARK 500 ARG A 38 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES REMARK 500 ARG A 38 NE - CZ - NH2 ANGL. DEV. = -3.9 DEGREES REMARK 500 GLU A 66 CA - CB - CG ANGL. DEV. = 22.7 DEGREES REMARK 500 LYS A 79 CA - CB - CG ANGL. DEV. = 16.8 DEGREES REMARK 500 GLU A 88 CG - CD - OE2 ANGL. DEV. = -13.5 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 GLU A -4 96.71 -169.20 REMARK 500 LYS A 27 -133.71 -136.12 REMARK 500 ASN A 70 88.24 -159.47 REMARK 500 ALA A 81 54.44 -94.28 REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 HEM A 104 FE REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HIS A 18 NE2 REMARK 620 2 MET A 80 SD 176.0 REMARK 620 N 1 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 105 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEM A 104 REMARK 999 REMARK 999 SEQUENCE REMARK 999 REMARK 999 AMINO ACID NUMBERING FOLLOWS THAT OF AN ALIGNMENT TO REMARK 999 VERTEBRATE CYTOCHROMES C. THE N-TERMINAL RESIDUE IS THR REMARK 999 -5; THE C-TERMINAL RESIDUE IS GLU 103 (SEE MURPHY ET AL., REMARK 999 1993). DBREF 1RAP A -5 103 UNP P00044 CYC1_YEAST 1 108 SEQADV 1RAP PHE A 20 UNP P00044 VAL 25 CONFLICT SEQADV 1RAP ASP A 21 UNP P00044 GLU 26 CONFLICT SEQADV 1RAP GLN A 22 UNP P00044 LYS 27 CONFLICT SEQADV 1RAP ALA A 25 UNP P00044 PRO 30 CONFLICT SEQADV 1RAP ASN A 26 UNP P00044 HIS 31 CONFLICT SEQRES 1 A 108 THR GLU PHE LYS ALA GLY SER ALA LYS LYS GLY ALA THR SEQRES 2 A 108 LEU PHE LYS THR ARG CYS LEU GLN CYS HIS THR PHE ASP SEQRES 3 A 108 GLN GLY GLY ALA ASN LYS VAL GLY PRO ASN LEU HIS GLY SEQRES 4 A 108 ILE PHE GLY ARG HIS SER GLY GLN ALA GLU GLY TYR SER SEQRES 5 A 108 TYR THR ASP ALA ASN ILE LYS LYS ASN VAL LEU TRP ASP SEQRES 6 A 108 GLU ASN ASN MET SER GLU TYR LEU THR ASN PRO M3L LYS SEQRES 7 A 108 TYR ILE PRO GLY THR LYS MET ALA PHE GLY GLY LEU LYS SEQRES 8 A 108 LYS GLU LYS ASP ARG ASN ASP LEU ILE THR TYR LEU LYS SEQRES 9 A 108 LYS ALA CYS GLU MODRES 1RAP M3L A 72 LYS N-TRIMETHYLLYSINE HET M3L A 72 12 HET SO4 A 105 5 HET HEM A 104 43 HETNAM M3L N-TRIMETHYLLYSINE HETNAM SO4 SULFATE ION HETNAM HEM PROTOPORPHYRIN IX CONTAINING FE HETSYN HEM HEME FORMUL 1 M3L C9 H21 N2 O2 1+ FORMUL 2 SO4 O4 S 2- FORMUL 3 HEM C34 H32 FE N4 O4 FORMUL 4 HOH *51(H2 O) HELIX 1 NT SER A 2 CYS A 14 1 13 HELIX 2 50 THR A 49 LYS A 55 1RESIDUE 55 DISTORTED 7 HELIX 3 60 ASP A 60 ASN A 70 1 11 HELIX 4 70 ASN A 70 ILE A 75 1 6 HELIX 5 CT LYS A 87 CYS A 102 1 16 SHEET 1 CYT 2 GLY A 37 SER A 40 0 SHEET 2 CYT 2 VAL A 57 TRP A 59 -1 O VAL A 57 N SER A 40 LINK C PRO A 71 N M3L A 72 1555 1555 1.32 LINK C M3L A 72 N LYS A 73 1555 1555 1.32 LINK NE2 HIS A 18 FE HEM A 104 1555 1555 2.01 LINK SD MET A 80 FE HEM A 104 1555 1555 2.32 SITE *** AC1 6 SER A 2 ALA A 3 LYS A 4 SER A 47 SITE *** AC1 6 LYS A 73 HOH A 154 SITE *** AC2 24 ARG A 13 CYS A 14 CYS A 17 HIS A 18 SITE *** AC2 24 GLY A 23 VAL A 28 PRO A 30 LEU A 32 SITE *** AC2 24 ILE A 35 SER A 40 GLY A 41 TYR A 46 SITE *** AC2 24 TYR A 48 THR A 49 ASN A 52 TRP A 59 SITE *** AC2 24 MET A 64 LEU A 68 THR A 78 LYS A 79 SITE *** AC2 24 MET A 80 LEU A 94 HOH A 111 HOH A 151 CRYST1 36.380 36.380 137.630 90.00 90.00 90.00 P 43 21 2 8 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 0.027488 0.000000 0.000000 0.00000 SCALE2 0.000000 0.027488 0.000000 0.00000 SCALE3 0.000000 0.000000 0.007266 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 18 HIS HE2 : A 18 HIS NE2 : A 104 HEMFE :(H bumps) USER MOD NoAdj-H: A 72 M3L H2 : A 72 M3L N : A 71 PRO C :(H bumps) USER MOD NoAdj-H: A 72 M3L H : A 72 M3L N : A 71 PRO C :(H bumps) USER MOD Set 1.1: A 46 TYR OH : rot -14:sc= 0.821 USER MOD Set 1.2: A 104 HEM CMD :methyl 150:sc= -2.45 (180deg=-2.02) USER MOD Set 2.1: A 39 HIS :FLIP no HE2:sc= -1.49 F(o=-4.5!,f=-2.5) USER MOD Set 2.2: A 56 ASN :FLIP amide:sc= -1.03! C(o=-2.8!,f=-2.5!) USER MOD Set 3.1: A 19 THR OG1 : rot -119:sc= 1.53 USER MOD Set 3.2: A 31 ASN : amide:sc= 2.33 K(o=3.9,f=0.5) USER MOD Single : A 2 SER OG : rot 64:sc= 0.449 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -169:sc= 0.227 (180deg=0.102) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A -2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -5 THR N :NH3+ -131:sc= 0.342 (180deg=0.000405) USER MOD Single : A -5 THR OG1 : rot 180:sc= 0.0479 USER MOD Single : A 11 LYS NZ :NH3+ -169:sc=-0.000135 (180deg=-0.0651) USER MOD Single : A 12 THR OG1 : rot -84:sc= 1.01 USER MOD Single : A 16 GLN : amide:sc= -0.0193 X(o=-0.019,f=-0.43) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.46 F(o=-1.6,f=-0.46) USER MOD Single : A 26 ASN : amide:sc= 1.38 K(o=1.4,f=-6.5!) USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 2.04 (180deg=1.97) USER MOD Single : A 33 HIS : no HE2:sc= 0.67 K(o=0.67,f=-6.8!) USER MOD Single : A 40 SER OG : rot 116:sc= 0.335 USER MOD Single : A 42 GLN :FLIP amide:sc= -0.165 F(o=-1.3!,f=-0.16) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot -32:sc= 1.08 USER MOD Single : A 49 THR OG1 : rot -85:sc= 1.55 USER MOD Single : A 52 ASN : amide:sc= -0.346 K(o=-0.35,f=-4.5!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 155:sc= 1.28 (180deg=1.09) USER MOD Single : A 62 ASN : amide:sc= -0.0272 X(o=-0.027,f=-0.094) USER MOD Single : A 63 ASN : amide:sc= -0.717! C(o=-0.72!,f=-5.3!) USER MOD Single : A 64 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 39:sc= 1.58 USER MOD Single : A 69 THR OG1 : rot 64:sc= -0.177 USER MOD Single : A 70 ASN : amide:sc= -0.0614 K(o=-0.061,f=-1.6) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 TYR OH : rot 28:sc= 0.125 USER MOD Single : A 78 THR OG1 : rot 41:sc= 0.832 USER MOD Single : A 79 LYS NZ :NH3+ 146:sc= 1.3 (180deg=0.311) USER MOD Single : A 80 MET CE :methyl -164:sc= -0.0275 (180deg=-0.439) USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 ASN : amide:sc= 1.09 K(o=1.1,f=0.05) USER MOD Single : A 96 THR OG1 : rot 75:sc= 1.61 USER MOD Single : A 97 TYR OH : rot -153:sc= 0.857 USER MOD Single : A 99 LYS NZ :NH3+ -129:sc= 1.05 (180deg=-0.093) USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 102 CYS SG : rot 180:sc= -5.19! USER MOD Single : A 104 HEM CMA :methyl -30:sc= -0.227 (180deg=-0.276) USER MOD Single : A 104 HEM CMB :methyl -30:sc= -0.874 (180deg=-1.2) USER MOD Single : A 104 HEM CMC :methyl 150:sc= -0.236 (180deg=-0.236) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A -5 0.610 7.863 -3.636 1.00 69.21 N ATOM 2 CA THR A -5 1.295 9.193 -3.390 1.00 68.13 C ATOM 3 C THR A -5 1.749 9.689 -4.760 1.00 67.24 C ATOM 4 O THR A -5 2.408 9.004 -5.563 1.00 66.96 O ATOM 5 CB THR A -5 2.214 9.154 -2.152 1.00 67.31 C ATOM 6 OG1 THR A -5 2.900 7.856 -2.090 1.00 68.04 O ATOM 7 CG2 THR A -5 1.400 9.377 -0.849 1.00 67.41 C ATOM 0 H1 THR A -5 -0.177 7.853 -3.220 1.00 69.21 H new ATOM 0 H2 THR A -5 0.485 7.750 -4.510 1.00 69.21 H new ATOM 0 H3 THR A -5 1.119 7.204 -3.322 1.00 69.21 H new ATOM 0 HA THR A -5 0.740 9.919 -3.066 1.00 68.13 H new ATOM 0 HB THR A -5 2.866 9.867 -2.231 1.00 67.31 H new ATOM 0 HG1 THR A -5 3.402 7.836 -1.416 1.00 68.04 H new ATOM 0 HG21 THR A -5 1.997 9.348 -0.085 1.00 67.41 H new ATOM 0 HG22 THR A -5 0.962 10.242 -0.885 1.00 67.41 H new ATOM 0 HG23 THR A -5 0.731 8.680 -0.762 1.00 67.41 H new ATOM 8 N GLU A -4 1.252 10.890 -5.025 1.00 65.05 N ATOM 9 CA GLU A -4 1.455 11.601 -6.287 1.00 63.26 C ATOM 10 C GLU A -4 0.953 13.022 -6.052 1.00 60.48 C ATOM 11 O GLU A -4 -0.260 13.303 -6.085 1.00 61.69 O ATOM 12 CB GLU A -4 0.603 10.901 -7.350 1.00 68.02 C ATOM 13 CG GLU A -4 1.298 10.131 -8.463 1.00 72.44 C ATOM 14 CD GLU A -4 1.454 8.648 -8.424 1.00 74.99 C ATOM 15 OE1 GLU A -4 1.907 7.961 -7.506 1.00 75.48 O ATOM 16 OE2 GLU A -4 1.066 8.107 -9.510 1.00 76.45 O ATOM 0 H GLU A -4 0.773 11.329 -4.461 1.00 65.05 H new ATOM 0 HA GLU A -4 2.380 11.611 -6.579 1.00 63.26 H new ATOM 0 HB2 GLU A -4 0.012 10.283 -6.891 1.00 68.02 H new ATOM 0 HB3 GLU A -4 0.042 11.574 -7.766 1.00 68.02 H new ATOM 0 HG2 GLU A -4 0.826 10.341 -9.284 1.00 72.44 H new ATOM 0 HG3 GLU A -4 2.190 10.503 -8.545 1.00 72.44 H new ATOM 17 N PHE A -3 1.918 13.882 -5.740 1.00 55.18 N ATOM 18 CA PHE A -3 1.685 15.306 -5.463 1.00 49.51 C ATOM 19 C PHE A -3 1.960 16.089 -6.752 1.00 46.63 C ATOM 20 O PHE A -3 2.876 15.662 -7.503 1.00 47.28 O ATOM 21 CB PHE A -3 2.601 15.808 -4.323 1.00 45.73 C ATOM 22 CG PHE A -3 3.649 16.835 -4.633 1.00 41.90 C ATOM 23 CD1 PHE A -3 3.399 18.188 -4.363 1.00 41.23 C ATOM 24 CD2 PHE A -3 4.852 16.478 -5.258 1.00 40.26 C ATOM 25 CE1 PHE A -3 4.336 19.175 -4.654 1.00 39.54 C ATOM 26 CE2 PHE A -3 5.830 17.447 -5.527 1.00 37.95 C ATOM 27 CZ PHE A -3 5.564 18.802 -5.228 1.00 38.52 C ATOM 0 H PHE A -3 2.745 13.654 -5.681 1.00 55.18 H new ATOM 0 HA PHE A -3 0.768 15.438 -5.175 1.00 49.51 H new ATOM 0 HB2 PHE A -3 2.031 16.172 -3.628 1.00 45.73 H new ATOM 0 HB3 PHE A -3 3.050 15.035 -3.946 1.00 45.73 H new ATOM 0 HD1 PHE A -3 2.587 18.432 -3.980 1.00 41.23 H new ATOM 0 HD2 PHE A -3 5.003 15.592 -5.496 1.00 40.26 H new ATOM 0 HE1 PHE A -3 4.153 20.068 -4.471 1.00 39.54 H new ATOM 0 HE2 PHE A -3 6.646 17.200 -5.899 1.00 37.95 H new ATOM 0 HZ PHE A -3 6.205 19.451 -5.412 1.00 38.52 H new ATOM 28 N LYS A -2 1.283 17.203 -6.906 1.00 42.97 N ATOM 29 CA LYS A -2 1.570 18.023 -8.112 1.00 40.38 C ATOM 30 C LYS A -2 1.794 19.453 -7.551 1.00 38.07 C ATOM 31 O LYS A -2 1.235 19.759 -6.492 1.00 36.78 O ATOM 32 CB LYS A -2 0.571 18.079 -9.201 1.00 41.84 C ATOM 33 CG LYS A -2 -0.487 17.026 -9.447 1.00 44.72 C ATOM 34 CD LYS A -2 -1.127 17.171 -10.839 1.00 47.88 C ATOM 35 CE LYS A -2 -0.176 16.841 -11.991 1.00 48.05 C ATOM 36 NZ LYS A -2 -0.849 16.333 -13.209 1.00 47.93 N ATOM 0 H LYS A -2 0.683 17.508 -6.371 1.00 42.97 H new ATOM 0 HA LYS A -2 2.319 17.602 -8.563 1.00 40.38 H new ATOM 0 HB2 LYS A -2 0.095 18.917 -9.087 1.00 41.84 H new ATOM 0 HB3 LYS A -2 1.076 18.150 -10.026 1.00 41.84 H new ATOM 0 HG2 LYS A -2 -0.091 16.144 -9.364 1.00 44.72 H new ATOM 0 HG3 LYS A -2 -1.175 17.094 -8.766 1.00 44.72 H new ATOM 0 HD2 LYS A -2 -1.901 16.589 -10.892 1.00 47.88 H new ATOM 0 HD3 LYS A -2 -1.448 18.080 -10.945 1.00 47.88 H new ATOM 0 HE2 LYS A -2 0.327 17.638 -12.220 1.00 48.05 H new ATOM 0 HE3 LYS A -2 0.465 16.179 -11.688 1.00 48.05 H new ATOM 0 HZ1 LYS A -2 -0.240 16.162 -13.835 1.00 47.93 H new ATOM 0 HZ2 LYS A -2 -1.291 15.586 -13.014 1.00 47.93 H new ATOM 0 HZ3 LYS A -2 -1.420 16.945 -13.510 1.00 47.93 H new ATOM 37 N ALA A -1 2.563 20.193 -8.321 1.00 36.13 N ATOM 38 CA ALA A -1 2.901 21.592 -8.040 1.00 33.81 C ATOM 39 C ALA A -1 1.619 22.449 -8.099 1.00 31.80 C ATOM 40 O ALA A -1 0.852 22.283 -9.059 1.00 32.69 O ATOM 41 CB ALA A -1 3.903 22.102 -9.067 1.00 33.68 C ATOM 0 H ALA A -1 2.919 19.896 -9.046 1.00 36.13 H new ATOM 0 HA ALA A -1 3.295 21.654 -7.156 1.00 33.81 H new ATOM 0 HB1 ALA A -1 4.121 23.027 -8.875 1.00 33.68 H new ATOM 0 HB2 ALA A -1 4.710 21.565 -9.027 1.00 33.68 H new ATOM 0 HB3 ALA A -1 3.517 22.039 -9.955 1.00 33.68 H new ATOM 42 N GLY A 1 1.423 23.285 -7.108 1.00 28.89 N ATOM 43 CA GLY A 1 0.353 24.208 -6.813 1.00 24.61 C ATOM 44 C GLY A 1 0.846 25.652 -6.791 1.00 22.28 C ATOM 45 O GLY A 1 1.856 25.995 -7.439 1.00 22.98 O ATOM 0 H GLY A 1 2.017 23.331 -6.488 1.00 28.89 H new ATOM 0 HA2 GLY A 1 -0.348 24.115 -7.477 1.00 24.61 H new ATOM 0 HA3 GLY A 1 -0.039 23.986 -5.954 1.00 24.61 H new ATOM 46 N SER A 2 0.168 26.519 -6.072 1.00 18.28 N ATOM 47 CA SER A 2 0.526 27.942 -5.982 1.00 14.10 C ATOM 48 C SER A 2 1.306 28.157 -4.710 1.00 17.72 C ATOM 49 O SER A 2 0.810 27.738 -3.643 1.00 19.50 O ATOM 50 CB SER A 2 -0.753 28.750 -5.920 1.00 9.10 C ATOM 51 OG SER A 2 -0.477 30.107 -5.806 1.00 9.05 O ATOM 0 H SER A 2 -0.526 26.307 -5.610 1.00 18.28 H new ATOM 0 HA SER A 2 1.057 28.213 -6.747 1.00 14.10 H new ATOM 0 HB2 SER A 2 -1.281 28.589 -6.718 1.00 9.10 H new ATOM 0 HB3 SER A 2 -1.287 28.460 -5.164 1.00 9.10 H new ATOM 0 HG SER A 2 -0.077 30.371 -6.496 1.00 9.05 H new ATOM 52 N ALA A 3 2.492 28.732 -4.799 1.00 19.42 N ATOM 53 CA ALA A 3 3.306 29.018 -3.594 1.00 20.19 C ATOM 54 C ALA A 3 2.682 30.201 -2.877 1.00 19.64 C ATOM 55 O ALA A 3 2.643 30.370 -1.686 1.00 20.60 O ATOM 56 CB ALA A 3 4.759 29.253 -3.976 1.00 21.24 C ATOM 0 H ALA A 3 2.857 28.970 -5.540 1.00 19.42 H new ATOM 0 HA ALA A 3 3.311 28.260 -2.989 1.00 20.19 H new ATOM 0 HB1 ALA A 3 5.278 29.439 -3.178 1.00 21.24 H new ATOM 0 HB2 ALA A 3 5.111 28.462 -4.413 1.00 21.24 H new ATOM 0 HB3 ALA A 3 4.816 30.009 -4.581 1.00 21.24 H new ATOM 57 N LYS A 4 2.153 31.118 -3.654 1.00 21.65 N ATOM 58 CA LYS A 4 1.485 32.343 -3.208 1.00 20.59 C ATOM 59 C LYS A 4 0.354 31.921 -2.294 1.00 19.32 C ATOM 60 O LYS A 4 0.235 32.455 -1.206 1.00 20.02 O ATOM 61 CB LYS A 4 0.946 33.103 -4.413 1.00 24.39 C ATOM 62 CG LYS A 4 2.091 33.762 -5.223 1.00 28.71 C ATOM 63 CD LYS A 4 2.126 35.253 -4.953 1.00 32.27 C ATOM 64 CE LYS A 4 2.019 36.079 -6.234 1.00 34.26 C ATOM 65 NZ LYS A 4 3.386 36.210 -6.848 1.00 35.95 N ATOM 0 H LYS A 4 2.169 31.048 -4.511 1.00 21.65 H new ATOM 0 HA LYS A 4 2.099 32.930 -2.739 1.00 20.59 H new ATOM 0 HB2 LYS A 4 0.450 32.496 -4.985 1.00 24.39 H new ATOM 0 HB3 LYS A 4 0.324 33.785 -4.116 1.00 24.39 H new ATOM 0 HG2 LYS A 4 2.941 33.362 -4.980 1.00 28.71 H new ATOM 0 HG3 LYS A 4 1.961 33.600 -6.171 1.00 28.71 H new ATOM 0 HD2 LYS A 4 1.398 35.489 -4.357 1.00 32.27 H new ATOM 0 HD3 LYS A 4 2.951 35.477 -4.495 1.00 32.27 H new ATOM 0 HE2 LYS A 4 1.411 35.652 -6.858 1.00 34.26 H new ATOM 0 HE3 LYS A 4 1.654 36.956 -6.038 1.00 34.26 H new ATOM 0 HZ1 LYS A 4 3.331 36.690 -7.595 1.00 35.95 H new ATOM 0 HZ2 LYS A 4 3.932 36.616 -6.274 1.00 35.95 H new ATOM 0 HZ3 LYS A 4 3.705 35.401 -7.038 1.00 35.95 H new ATOM 66 N LYS A 5 -0.443 31.012 -2.764 1.00 18.32 N ATOM 67 CA LYS A 5 -1.583 30.422 -2.106 1.00 18.03 C ATOM 68 C LYS A 5 -1.121 29.557 -0.920 1.00 19.06 C ATOM 69 O LYS A 5 -1.726 29.645 0.194 1.00 19.33 O ATOM 70 CB LYS A 5 -2.437 29.601 -3.071 1.00 18.99 C ATOM 71 CG LYS A 5 -3.756 29.157 -2.428 1.00 20.13 C ATOM 72 CD LYS A 5 -4.728 30.348 -2.327 1.00 24.13 C ATOM 73 CE LYS A 5 -5.863 30.092 -1.340 1.00 24.69 C ATOM 74 NZ LYS A 5 -6.527 28.795 -1.674 1.00 24.69 N ATOM 0 H LYS A 5 -0.328 30.687 -3.552 1.00 18.32 H new ATOM 0 HA LYS A 5 -2.139 31.144 -1.774 1.00 18.03 H new ATOM 0 HB2 LYS A 5 -2.625 30.127 -3.864 1.00 18.99 H new ATOM 0 HB3 LYS A 5 -1.939 28.820 -3.360 1.00 18.99 H new ATOM 0 HG2 LYS A 5 -4.157 28.448 -2.954 1.00 20.13 H new ATOM 0 HG3 LYS A 5 -3.586 28.794 -1.545 1.00 20.13 H new ATOM 0 HD2 LYS A 5 -4.238 31.139 -2.054 1.00 24.13 H new ATOM 0 HD3 LYS A 5 -5.101 30.533 -3.203 1.00 24.13 H new ATOM 0 HE2 LYS A 5 -5.518 30.066 -0.434 1.00 24.69 H new ATOM 0 HE3 LYS A 5 -6.507 30.816 -1.378 1.00 24.69 H new ATOM 0 HZ1 LYS A 5 -7.281 28.719 -1.208 1.00 24.69 H new ATOM 0 HZ2 LYS A 5 -6.713 28.772 -2.544 1.00 24.69 H new ATOM 0 HZ3 LYS A 5 -5.983 28.121 -1.469 1.00 24.69 H new ATOM 75 N GLY A 6 -0.048 28.803 -1.109 1.00 16.92 N ATOM 76 CA GLY A 6 0.520 27.948 -0.055 1.00 15.01 C ATOM 77 C GLY A 6 1.040 28.754 1.122 1.00 14.30 C ATOM 78 O GLY A 6 0.827 28.313 2.240 1.00 14.24 O ATOM 0 H GLY A 6 0.380 28.767 -1.854 1.00 16.92 H new ATOM 0 HA2 GLY A 6 -0.158 27.327 0.255 1.00 15.01 H new ATOM 0 HA3 GLY A 6 1.243 27.418 -0.426 1.00 15.01 H new ATOM 79 N ALA A 7 1.617 29.901 0.918 1.00 13.95 N ATOM 80 CA ALA A 7 2.155 30.822 1.888 1.00 12.76 C ATOM 81 C ALA A 7 0.955 31.335 2.667 1.00 14.58 C ATOM 82 O ALA A 7 1.173 31.426 3.925 1.00 18.56 O ATOM 83 CB ALA A 7 2.920 31.996 1.376 1.00 8.00 C ATOM 0 H ALA A 7 1.718 30.200 0.118 1.00 13.95 H new ATOM 0 HA ALA A 7 2.815 30.329 2.399 1.00 12.76 H new ATOM 0 HB1 ALA A 7 3.226 32.534 2.123 1.00 8.00 H new ATOM 0 HB2 ALA A 7 3.685 31.687 0.866 1.00 8.00 H new ATOM 0 HB3 ALA A 7 2.347 32.532 0.806 1.00 8.00 H new ATOM 84 N THR A 8 -0.186 31.603 2.089 1.00 14.47 N ATOM 85 CA THR A 8 -1.277 32.089 2.974 1.00 15.90 C ATOM 86 C THR A 8 -1.949 30.977 3.765 1.00 16.78 C ATOM 87 O THR A 8 -2.581 31.174 4.846 1.00 17.13 O ATOM 88 CB THR A 8 -2.258 33.182 2.436 1.00 15.22 C ATOM 89 OG1 THR A 8 -3.150 32.592 1.498 1.00 17.99 O ATOM 90 CG2 THR A 8 -1.554 34.473 1.982 1.00 16.43 C ATOM 0 H THR A 8 -0.368 31.527 1.252 1.00 14.47 H new ATOM 0 HA THR A 8 -0.774 32.628 3.604 1.00 15.90 H new ATOM 0 HB THR A 8 -2.805 33.511 3.166 1.00 15.22 H new ATOM 0 HG1 THR A 8 -3.679 33.177 1.208 1.00 17.99 H new ATOM 0 HG21 THR A 8 -2.215 35.106 1.661 1.00 16.43 H new ATOM 0 HG22 THR A 8 -1.073 34.860 2.730 1.00 16.43 H new ATOM 0 HG23 THR A 8 -0.930 34.268 1.268 1.00 16.43 H new ATOM 91 N LEU A 9 -1.750 29.750 3.300 1.00 17.02 N ATOM 92 CA LEU A 9 -2.346 28.576 4.033 1.00 15.49 C ATOM 93 C LEU A 9 -1.510 28.485 5.309 1.00 15.37 C ATOM 94 O LEU A 9 -1.982 28.331 6.440 1.00 15.27 O ATOM 95 CB LEU A 9 -2.465 27.409 3.088 1.00 13.71 C ATOM 96 CG LEU A 9 -3.755 26.791 2.581 1.00 14.98 C ATOM 97 CD1 LEU A 9 -4.986 27.707 2.601 1.00 13.79 C ATOM 98 CD2 LEU A 9 -3.631 26.296 1.151 1.00 11.55 C ATOM 0 H LEU A 9 -1.297 29.555 2.595 1.00 17.02 H new ATOM 0 HA LEU A 9 -3.267 28.635 4.330 1.00 15.49 H new ATOM 0 HB2 LEU A 9 -1.969 27.665 2.294 1.00 13.71 H new ATOM 0 HB3 LEU A 9 -1.976 26.684 3.507 1.00 13.71 H new ATOM 0 HG LEU A 9 -3.893 26.069 3.214 1.00 14.98 H new ATOM 0 HD11 LEU A 9 -5.755 27.224 2.260 1.00 13.79 H new ATOM 0 HD12 LEU A 9 -5.162 27.993 3.511 1.00 13.79 H new ATOM 0 HD13 LEU A 9 -4.821 28.484 2.044 1.00 13.79 H new ATOM 0 HD21 LEU A 9 -4.475 25.910 0.868 1.00 11.55 H new ATOM 0 HD22 LEU A 9 -3.404 27.039 0.570 1.00 11.55 H new ATOM 0 HD23 LEU A 9 -2.935 25.623 1.101 1.00 11.55 H new ATOM 99 N PHE A 10 -0.211 28.617 5.103 1.00 16.86 N ATOM 100 CA PHE A 10 0.806 28.584 6.144 1.00 15.64 C ATOM 101 C PHE A 10 0.474 29.627 7.213 1.00 15.47 C ATOM 102 O PHE A 10 0.415 29.358 8.414 1.00 14.99 O ATOM 103 CB PHE A 10 2.251 28.703 5.657 1.00 12.91 C ATOM 104 CG PHE A 10 3.192 28.305 6.765 1.00 13.04 C ATOM 105 CD1 PHE A 10 3.668 29.234 7.654 1.00 13.52 C ATOM 106 CD2 PHE A 10 3.509 26.962 6.952 1.00 15.79 C ATOM 107 CE1 PHE A 10 4.451 28.866 8.742 1.00 14.60 C ATOM 108 CE2 PHE A 10 4.323 26.568 8.034 1.00 14.86 C ATOM 109 CZ PHE A 10 4.791 27.527 8.916 1.00 13.27 C ATOM 0 H PHE A 10 0.119 28.734 4.318 1.00 16.86 H new ATOM 0 HA PHE A 10 0.773 27.693 6.525 1.00 15.64 H new ATOM 0 HB2 PHE A 10 2.389 28.135 4.883 1.00 12.91 H new ATOM 0 HB3 PHE A 10 2.434 29.613 5.377 1.00 12.91 H new ATOM 0 HD1 PHE A 10 3.462 30.132 7.526 1.00 13.52 H new ATOM 0 HD2 PHE A 10 3.183 26.322 6.361 1.00 15.79 H new ATOM 0 HE1 PHE A 10 4.745 29.508 9.348 1.00 14.60 H new ATOM 0 HE2 PHE A 10 4.543 25.672 8.154 1.00 14.86 H new ATOM 0 HZ PHE A 10 5.335 27.276 9.628 1.00 13.27 H new ATOM 110 N LYS A 11 0.279 30.843 6.764 1.00 17.25 N ATOM 111 CA LYS A 11 0.022 31.927 7.742 1.00 18.77 C ATOM 112 C LYS A 11 -1.225 31.644 8.557 1.00 19.01 C ATOM 113 O LYS A 11 -1.263 31.848 9.798 1.00 18.21 O ATOM 114 CB LYS A 11 0.015 33.300 7.107 1.00 23.24 C ATOM 115 CG LYS A 11 1.319 33.682 6.326 1.00 26.70 C ATOM 116 CD LYS A 11 0.990 34.956 5.516 1.00 28.93 C ATOM 117 CE LYS A 11 2.209 35.616 4.925 1.00 28.94 C ATOM 118 NZ LYS A 11 3.014 36.248 6.013 1.00 29.96 N ATOM 0 H LYS A 11 0.286 31.078 5.937 1.00 17.25 H new ATOM 0 HA LYS A 11 0.769 31.939 8.361 1.00 18.77 H new ATOM 0 HB2 LYS A 11 -0.737 33.355 6.497 1.00 23.24 H new ATOM 0 HB3 LYS A 11 -0.134 33.961 7.801 1.00 23.24 H new ATOM 0 HG2 LYS A 11 2.053 33.843 6.939 1.00 26.70 H new ATOM 0 HG3 LYS A 11 1.593 32.961 5.738 1.00 26.70 H new ATOM 0 HD2 LYS A 11 0.375 34.728 4.802 1.00 28.93 H new ATOM 0 HD3 LYS A 11 0.534 35.589 6.092 1.00 28.93 H new ATOM 0 HE2 LYS A 11 2.746 34.961 4.452 1.00 28.94 H new ATOM 0 HE3 LYS A 11 1.943 36.286 4.276 1.00 28.94 H new ATOM 0 HZ1 LYS A 11 3.641 36.769 5.655 1.00 29.96 H new ATOM 0 HZ2 LYS A 11 2.481 36.739 6.530 1.00 29.96 H new ATOM 0 HZ3 LYS A 11 3.400 35.614 6.503 1.00 29.96 H new ATOM 119 N THR A 12 -2.238 31.150 7.826 1.00 18.65 N ATOM 120 CA THR A 12 -3.554 30.826 8.344 1.00 16.33 C ATOM 121 C THR A 12 -3.733 29.527 9.055 1.00 15.13 C ATOM 122 O THR A 12 -4.701 29.448 9.858 1.00 12.31 O ATOM 123 CB THR A 12 -4.663 31.163 7.265 1.00 18.49 C ATOM 124 OG1 THR A 12 -4.638 30.106 6.247 1.00 23.53 O ATOM 125 CG2 THR A 12 -4.444 32.517 6.580 1.00 17.56 C ATOM 0 H THR A 12 -2.162 30.993 6.984 1.00 18.65 H new ATOM 0 HA THR A 12 -3.672 31.415 9.105 1.00 16.33 H new ATOM 0 HB THR A 12 -5.518 31.212 7.721 1.00 18.49 H new ATOM 0 HG1 THR A 12 -4.040 30.275 5.682 1.00 23.53 H new ATOM 0 HG21 THR A 12 -5.150 32.670 5.932 1.00 17.56 H new ATOM 0 HG22 THR A 12 -4.458 33.223 7.245 1.00 17.56 H new ATOM 0 HG23 THR A 12 -3.586 32.516 6.128 1.00 17.56 H new ATOM 126 N ARG A 13 -2.952 28.475 8.847 1.00 16.24 N ATOM 127 CA ARG A 13 -3.127 27.192 9.538 1.00 15.97 C ATOM 128 C ARG A 13 -1.907 26.689 10.296 1.00 14.85 C ATOM 129 O ARG A 13 -2.162 25.797 11.119 1.00 18.78 O ATOM 130 CB ARG A 13 -3.425 25.989 8.632 1.00 16.55 C ATOM 131 CG ARG A 13 -3.826 26.238 7.215 1.00 24.92 C ATOM 132 CD ARG A 13 -5.301 26.164 6.991 1.00 31.53 C ATOM 133 NE ARG A 13 -6.057 26.203 8.291 1.00 36.24 N ATOM 134 CZ ARG A 13 -7.103 25.380 8.502 1.00 37.70 C ATOM 135 NH1 ARG A 13 -7.443 24.556 7.470 1.00 38.31 N ATOM 136 NH2 ARG A 13 -7.784 25.400 9.643 1.00 36.04 N ATOM 0 H ARG A 13 -2.294 28.481 8.293 1.00 16.24 H new ATOM 0 HA ARG A 13 -3.869 27.437 10.113 1.00 15.97 H new ATOM 0 HB2 ARG A 13 -2.634 25.428 8.619 1.00 16.55 H new ATOM 0 HB3 ARG A 13 -4.132 25.473 9.051 1.00 16.55 H new ATOM 0 HG2 ARG A 13 -3.509 27.114 6.946 1.00 24.92 H new ATOM 0 HG3 ARG A 13 -3.386 25.589 6.643 1.00 24.92 H new ATOM 0 HD2 ARG A 13 -5.582 26.903 6.429 1.00 31.53 H new ATOM 0 HD3 ARG A 13 -5.517 25.347 6.514 1.00 31.53 H new ATOM 0 HE ARG A 13 -5.819 26.756 8.905 1.00 36.24 H new ATOM 0 HH11 ARG A 13 -6.997 24.581 6.735 1.00 38.31 H new ATOM 0 HH12 ARG A 13 -8.103 24.012 7.554 1.00 38.31 H new ATOM 0 HH21 ARG A 13 -7.560 25.947 10.268 1.00 36.04 H new ATOM 0 HH22 ARG A 13 -8.448 24.866 9.757 1.00 36.04 H new ATOM 137 N CYS A 14 -0.690 27.067 10.048 1.00 12.17 N ATOM 138 CA CYS A 14 0.517 26.607 10.615 1.00 9.93 C ATOM 139 C CYS A 14 1.347 27.610 11.393 1.00 10.82 C ATOM 140 O CYS A 14 2.015 27.055 12.269 1.00 11.90 O ATOM 141 CB CYS A 14 1.463 26.054 9.511 1.00 8.52 C ATOM 142 SG CYS A 14 0.663 25.072 8.278 1.00 10.50 S ATOM 0 H CYS A 14 -0.540 27.681 9.465 1.00 12.17 H new ATOM 0 HA CYS A 14 0.201 25.941 11.246 1.00 9.93 H new ATOM 0 HB2 CYS A 14 1.904 26.801 9.077 1.00 8.52 H new ATOM 0 HB3 CYS A 14 2.155 25.521 9.932 1.00 8.52 H new ATOM 143 N LEU A 15 1.343 28.873 11.068 1.00 11.93 N ATOM 144 CA LEU A 15 2.126 29.891 11.769 1.00 15.23 C ATOM 145 C LEU A 15 1.875 29.972 13.300 1.00 15.71 C ATOM 146 O LEU A 15 2.776 30.308 14.114 1.00 15.11 O ATOM 147 CB LEU A 15 1.919 31.263 11.083 1.00 13.81 C ATOM 148 CG LEU A 15 2.760 32.394 11.675 1.00 12.28 C ATOM 149 CD1 LEU A 15 4.220 32.244 11.331 1.00 14.80 C ATOM 150 CD2 LEU A 15 2.264 33.726 11.117 1.00 13.28 C ATOM 0 H LEU A 15 0.877 29.187 10.417 1.00 11.93 H new ATOM 0 HA LEU A 15 3.055 29.620 11.698 1.00 15.23 H new ATOM 0 HB2 LEU A 15 2.130 31.177 10.140 1.00 13.81 H new ATOM 0 HB3 LEU A 15 0.982 31.505 11.143 1.00 13.81 H new ATOM 0 HG LEU A 15 2.668 32.362 12.640 1.00 12.28 H new ATOM 0 HD11 LEU A 15 4.722 32.977 11.722 1.00 14.80 H new ATOM 0 HD12 LEU A 15 4.551 31.403 11.682 1.00 14.80 H new ATOM 0 HD13 LEU A 15 4.328 32.256 10.367 1.00 14.80 H new ATOM 0 HD21 LEU A 15 2.793 34.450 11.488 1.00 13.28 H new ATOM 0 HD22 LEU A 15 2.351 33.725 10.151 1.00 13.28 H new ATOM 0 HD23 LEU A 15 1.333 33.851 11.357 1.00 13.28 H new ATOM 151 N GLN A 16 0.637 29.710 13.634 1.00 14.17 N ATOM 152 CA GLN A 16 0.176 29.668 15.024 1.00 14.22 C ATOM 153 C GLN A 16 1.120 28.769 15.836 1.00 14.13 C ATOM 154 O GLN A 16 1.352 29.036 17.025 1.00 14.49 O ATOM 155 CB GLN A 16 -1.188 28.984 14.976 1.00 15.25 C ATOM 156 CG GLN A 16 -1.810 28.900 16.322 1.00 18.30 C ATOM 157 CD GLN A 16 -2.931 27.876 16.372 1.00 19.86 C ATOM 158 OE1 GLN A 16 -3.533 27.558 15.354 1.00 19.82 O ATOM 159 NE2 GLN A 16 -3.058 27.430 17.628 1.00 21.87 N ATOM 0 H GLN A 16 0.019 29.547 13.059 1.00 14.17 H new ATOM 0 HA GLN A 16 0.144 30.552 15.421 1.00 14.22 H new ATOM 0 HB2 GLN A 16 -1.775 29.474 14.378 1.00 15.25 H new ATOM 0 HB3 GLN A 16 -1.090 28.092 14.609 1.00 15.25 H new ATOM 0 HG2 GLN A 16 -1.132 28.668 16.976 1.00 18.30 H new ATOM 0 HG3 GLN A 16 -2.158 29.771 16.571 1.00 18.30 H new ATOM 0 HE21 GLN A 16 -2.559 27.751 18.251 1.00 21.87 H new ATOM 0 HE22 GLN A 16 -3.639 26.823 17.812 1.00 21.87 H new ATOM 160 N CYS A 17 1.668 27.729 15.184 1.00 12.63 N ATOM 161 CA CYS A 17 2.538 26.824 15.926 1.00 11.44 C ATOM 162 C CYS A 17 3.924 26.589 15.378 1.00 10.01 C ATOM 163 O CYS A 17 4.694 25.948 16.121 1.00 9.39 O ATOM 164 CB CYS A 17 1.848 25.479 16.220 1.00 10.73 C ATOM 165 SG CYS A 17 0.166 25.474 16.903 1.00 11.86 S ATOM 0 H CYS A 17 1.552 27.542 14.353 1.00 12.63 H new ATOM 0 HA CYS A 17 2.690 27.317 16.748 1.00 11.44 H new ATOM 0 HB2 CYS A 17 1.828 24.975 15.392 1.00 10.73 H new ATOM 0 HB3 CYS A 17 2.415 24.989 16.837 1.00 10.73 H new ATOM 166 N HIS A 18 4.302 27.028 14.192 1.00 9.91 N ATOM 167 CA HIS A 18 5.612 26.764 13.620 1.00 7.74 C ATOM 168 C HIS A 18 6.274 27.909 12.876 1.00 8.11 C ATOM 169 O HIS A 18 5.621 28.766 12.328 1.00 6.43 O ATOM 170 CB HIS A 18 5.461 25.636 12.516 1.00 6.23 C ATOM 171 CG HIS A 18 5.071 24.276 12.880 1.00 3.87 C ATOM 172 ND1 HIS A 18 5.925 23.299 13.357 1.00 6.37 N ATOM 173 CD2 HIS A 18 3.843 23.690 12.847 1.00 5.01 C ATOM 174 CE1 HIS A 18 5.203 22.197 13.631 1.00 4.65 C ATOM 175 NE2 HIS A 18 3.954 22.389 13.309 1.00 5.23 N ATOM 0 H HIS A 18 3.794 27.499 13.683 1.00 9.91 H new ATOM 0 HA HIS A 18 6.157 26.545 14.392 1.00 7.74 H new ATOM 0 HB2 HIS A 18 4.811 25.955 11.871 1.00 6.23 H new ATOM 0 HB3 HIS A 18 6.312 25.574 12.055 1.00 6.23 H new ATOM 0 HD1 HIS A 18 6.775 23.382 13.461 1.00 6.37 H new ATOM 0 HD2 HIS A 18 3.057 24.097 12.561 1.00 5.01 H new ATOM 0 HE1 HIS A 18 5.545 21.413 13.997 1.00 4.65 H new ATOM 176 N THR A 19 7.599 27.835 12.703 1.00 9.11 N ATOM 177 CA THR A 19 8.365 28.818 11.895 1.00 10.49 C ATOM 178 C THR A 19 8.967 28.037 10.749 1.00 10.02 C ATOM 179 O THR A 19 8.936 26.817 10.888 1.00 7.90 O ATOM 180 CB THR A 19 9.439 29.612 12.741 1.00 10.55 C ATOM 181 OG1 THR A 19 10.373 28.613 13.207 1.00 11.09 O ATOM 182 CG2 THR A 19 8.808 30.408 13.883 1.00 9.92 C ATOM 0 H THR A 19 8.086 27.216 13.048 1.00 9.11 H new ATOM 0 HA THR A 19 7.783 29.519 11.562 1.00 10.49 H new ATOM 0 HB THR A 19 9.886 30.286 12.205 1.00 10.55 H new ATOM 0 HG1 THR A 19 10.373 28.599 14.047 1.00 11.09 H new ATOM 0 HG21 THR A 19 9.502 30.877 14.373 1.00 9.92 H new ATOM 0 HG22 THR A 19 8.178 31.050 13.521 1.00 9.92 H new ATOM 0 HG23 THR A 19 8.343 29.803 14.482 1.00 9.92 H new ATOM 183 N PHE A 20 9.427 28.594 9.651 1.00 13.76 N ATOM 184 CA PHE A 20 9.966 27.715 8.564 1.00 16.11 C ATOM 185 C PHE A 20 11.367 28.210 8.191 1.00 18.99 C ATOM 186 O PHE A 20 12.105 27.639 7.387 1.00 17.71 O ATOM 187 CB PHE A 20 9.031 27.626 7.325 1.00 15.03 C ATOM 188 CG PHE A 20 8.883 28.987 6.724 1.00 17.97 C ATOM 189 CD1 PHE A 20 9.982 29.603 6.105 1.00 18.08 C ATOM 190 CD2 PHE A 20 7.726 29.712 6.900 1.00 21.10 C ATOM 191 CE1 PHE A 20 9.889 30.915 5.700 1.00 19.97 C ATOM 192 CE2 PHE A 20 7.565 31.030 6.422 1.00 19.69 C ATOM 193 CZ PHE A 20 8.670 31.610 5.838 1.00 18.73 C ATOM 0 H PHE A 20 9.449 29.439 9.493 1.00 13.76 H new ATOM 0 HA PHE A 20 10.016 26.806 8.900 1.00 16.11 H new ATOM 0 HB2 PHE A 20 9.399 27.010 6.672 1.00 15.03 H new ATOM 0 HB3 PHE A 20 8.163 27.279 7.585 1.00 15.03 H new ATOM 0 HD1 PHE A 20 10.769 29.127 5.969 1.00 18.08 H new ATOM 0 HD2 PHE A 20 7.018 29.315 7.355 1.00 21.10 H new ATOM 0 HE1 PHE A 20 10.630 31.343 5.335 1.00 19.97 H new ATOM 0 HE2 PHE A 20 6.756 31.483 6.497 1.00 19.69 H new ATOM 0 HZ PHE A 20 8.610 32.484 5.526 1.00 18.73 H new ATOM 194 N ASP A 21 11.677 29.371 8.773 1.00 22.47 N ATOM 195 CA ASP A 21 12.939 30.084 8.524 1.00 23.67 C ATOM 196 C ASP A 21 14.117 29.453 9.244 1.00 22.88 C ATOM 197 O ASP A 21 13.995 28.818 10.266 1.00 23.21 O ATOM 198 CB ASP A 21 12.798 31.580 8.796 1.00 26.67 C ATOM 199 CG ASP A 21 11.913 31.940 9.957 1.00 30.09 C ATOM 200 OD1 ASP A 21 11.867 31.211 10.940 1.00 30.44 O ATOM 201 OD2 ASP A 21 11.192 32.990 9.842 1.00 35.87 O ATOM 0 H ASP A 21 11.157 29.772 9.329 1.00 22.47 H new ATOM 0 HA ASP A 21 13.139 29.993 7.579 1.00 23.67 H new ATOM 0 HB2 ASP A 21 13.681 31.950 8.954 1.00 26.67 H new ATOM 0 HB3 ASP A 21 12.450 32.008 7.998 1.00 26.67 H new ATOM 202 N GLN A 22 15.237 29.674 8.634 1.00 24.56 N ATOM 203 CA GLN A 22 16.557 29.173 9.158 1.00 27.49 C ATOM 204 C GLN A 22 16.819 30.183 10.262 1.00 27.16 C ATOM 205 O GLN A 22 16.608 31.408 9.971 1.00 29.85 O ATOM 206 CB GLN A 22 17.545 29.034 8.047 1.00 29.66 C ATOM 207 CG GLN A 22 18.727 29.946 7.916 1.00 33.06 C ATOM 208 CD GLN A 22 19.772 29.576 8.948 1.00 34.95 C ATOM 209 OE1 GLN A 22 19.723 30.344 10.013 1.00 36.45 O flip ATOM 210 NE2 GLN A 22 20.527 28.628 8.813 1.00 37.04 N flip ATOM 0 H GLN A 22 15.298 30.116 7.899 1.00 24.56 H new ATOM 0 HA GLN A 22 16.599 28.274 9.521 1.00 27.49 H new ATOM 0 HB2 GLN A 22 17.893 28.130 8.094 1.00 29.66 H new ATOM 0 HB3 GLN A 22 17.046 29.103 7.218 1.00 29.66 H new ATOM 0 HG2 GLN A 22 19.102 29.878 7.024 1.00 33.06 H new ATOM 0 HG3 GLN A 22 18.451 30.868 8.038 1.00 33.06 H new ATOM 0 HE21 GLN A 22 20.509 28.164 8.089 1.00 37.04 H new ATOM 0 HE22 GLN A 22 21.077 28.423 9.442 1.00 37.04 H new ATOM 211 N GLY A 23 17.107 29.749 11.447 1.00 25.11 N ATOM 212 CA GLY A 23 17.257 30.809 12.499 1.00 25.42 C ATOM 213 C GLY A 23 15.931 31.195 13.173 1.00 23.92 C ATOM 214 O GLY A 23 15.899 32.156 13.993 1.00 23.59 O ATOM 0 H GLY A 23 17.219 28.931 11.689 1.00 25.11 H new ATOM 0 HA2 GLY A 23 17.877 30.497 13.176 1.00 25.42 H new ATOM 0 HA3 GLY A 23 17.650 31.600 12.098 1.00 25.42 H new ATOM 215 N GLY A 24 14.884 30.478 12.838 1.00 22.15 N ATOM 216 CA GLY A 24 13.500 30.488 13.266 1.00 17.95 C ATOM 217 C GLY A 24 13.491 29.602 14.542 1.00 17.17 C ATOM 218 O GLY A 24 14.254 28.624 14.634 1.00 17.06 O ATOM 0 H GLY A 24 14.989 29.862 12.247 1.00 22.15 H new ATOM 0 HA2 GLY A 24 13.194 31.389 13.457 1.00 17.95 H new ATOM 0 HA3 GLY A 24 12.914 30.129 12.581 1.00 17.95 H new ATOM 219 N ALA A 25 12.691 30.023 15.497 1.00 15.35 N ATOM 220 CA ALA A 25 12.581 29.357 16.765 1.00 17.39 C ATOM 221 C ALA A 25 11.490 28.304 16.836 1.00 16.50 C ATOM 222 O ALA A 25 10.478 28.446 16.170 1.00 16.76 O ATOM 223 CB ALA A 25 12.239 30.357 17.919 1.00 18.20 C ATOM 0 H ALA A 25 12.188 30.717 15.423 1.00 15.35 H new ATOM 0 HA ALA A 25 13.452 28.943 16.865 1.00 17.39 H new ATOM 0 HB1 ALA A 25 12.173 29.874 18.757 1.00 18.20 H new ATOM 0 HB2 ALA A 25 12.939 31.025 17.986 1.00 18.20 H new ATOM 0 HB3 ALA A 25 11.393 30.793 17.730 1.00 18.20 H new ATOM 224 N ASN A 26 11.771 27.352 17.723 1.00 16.72 N ATOM 225 CA ASN A 26 10.781 26.290 18.010 1.00 16.30 C ATOM 226 C ASN A 26 9.694 27.089 18.788 1.00 15.47 C ATOM 227 O ASN A 26 10.112 28.048 19.436 1.00 14.94 O ATOM 228 CB ASN A 26 11.317 25.106 18.729 1.00 17.30 C ATOM 229 CG ASN A 26 12.374 24.311 17.987 1.00 19.30 C ATOM 230 OD1 ASN A 26 12.258 24.066 16.771 1.00 18.92 O ATOM 231 ND2 ASN A 26 13.418 23.904 18.741 1.00 19.13 N ATOM 0 H ASN A 26 12.507 27.295 18.164 1.00 16.72 H new ATOM 0 HA ASN A 26 10.446 25.852 17.212 1.00 16.30 H new ATOM 0 HB2 ASN A 26 11.692 25.403 19.573 1.00 17.30 H new ATOM 0 HB3 ASN A 26 10.578 24.514 18.939 1.00 17.30 H new ATOM 0 HD21 ASN A 26 14.054 23.447 18.385 1.00 19.13 H new ATOM 0 HD22 ASN A 26 13.447 24.102 19.577 1.00 19.13 H new ATOM 232 N LYS A 27 8.470 26.686 18.621 1.00 13.85 N ATOM 233 CA LYS A 27 7.349 27.365 19.319 1.00 13.31 C ATOM 234 C LYS A 27 6.509 26.203 19.813 1.00 12.09 C ATOM 235 O LYS A 27 7.156 25.242 20.285 1.00 11.57 O ATOM 236 CB LYS A 27 6.573 28.263 18.360 1.00 15.97 C ATOM 237 CG LYS A 27 7.437 29.321 17.642 1.00 17.51 C ATOM 238 CD LYS A 27 6.612 30.456 17.051 1.00 18.26 C ATOM 239 CE LYS A 27 5.541 30.063 16.072 1.00 19.41 C ATOM 240 NZ LYS A 27 4.812 31.169 15.433 1.00 18.27 N ATOM 0 H LYS A 27 8.238 26.028 18.118 1.00 13.85 H new ATOM 0 HA LYS A 27 7.634 27.954 20.035 1.00 13.31 H new ATOM 0 HB2 LYS A 27 6.139 27.708 17.693 1.00 15.97 H new ATOM 0 HB3 LYS A 27 5.871 28.715 18.853 1.00 15.97 H new ATOM 0 HG2 LYS A 27 8.080 29.687 18.269 1.00 17.51 H new ATOM 0 HG3 LYS A 27 7.943 28.893 16.934 1.00 17.51 H new ATOM 0 HD2 LYS A 27 6.195 30.940 17.780 1.00 18.26 H new ATOM 0 HD3 LYS A 27 7.216 31.073 16.610 1.00 18.26 H new ATOM 0 HE2 LYS A 27 5.947 29.522 15.376 1.00 19.41 H new ATOM 0 HE3 LYS A 27 4.899 29.499 16.531 1.00 19.41 H new ATOM 0 HZ1 LYS A 27 4.213 30.840 14.863 1.00 18.27 H new ATOM 0 HZ2 LYS A 27 4.396 31.650 16.056 1.00 18.27 H new ATOM 0 HZ3 LYS A 27 5.386 31.688 14.993 1.00 18.27 H new ATOM 241 N VAL A 28 5.206 26.226 19.642 1.00 11.49 N ATOM 242 CA VAL A 28 4.448 25.028 20.089 1.00 11.79 C ATOM 243 C VAL A 28 4.935 23.817 19.300 1.00 12.76 C ATOM 244 O VAL A 28 5.058 22.697 19.848 1.00 14.84 O ATOM 245 CB VAL A 28 2.943 25.300 19.951 1.00 8.60 C ATOM 246 CG1 VAL A 28 2.159 24.009 19.948 1.00 7.06 C ATOM 247 CG2 VAL A 28 2.490 26.266 21.005 1.00 3.99 C ATOM 0 H VAL A 28 4.748 26.866 19.297 1.00 11.49 H new ATOM 0 HA VAL A 28 4.604 24.833 21.026 1.00 11.79 H new ATOM 0 HB VAL A 28 2.771 25.720 19.094 1.00 8.60 H new ATOM 0 HG11 VAL A 28 1.213 24.205 19.860 1.00 7.06 H new ATOM 0 HG12 VAL A 28 2.445 23.458 19.203 1.00 7.06 H new ATOM 0 HG13 VAL A 28 2.314 23.534 20.779 1.00 7.06 H new ATOM 0 HG21 VAL A 28 1.539 26.429 20.907 1.00 3.99 H new ATOM 0 HG22 VAL A 28 2.665 25.893 21.883 1.00 3.99 H new ATOM 0 HG23 VAL A 28 2.973 27.102 20.907 1.00 3.99 H new ATOM 248 N GLY A 29 5.189 24.090 18.014 1.00 12.09 N ATOM 249 CA GLY A 29 5.694 23.047 17.080 1.00 10.33 C ATOM 250 C GLY A 29 7.152 23.353 16.759 1.00 10.69 C ATOM 251 O GLY A 29 7.563 24.521 16.995 1.00 10.87 O ATOM 0 H GLY A 29 5.079 24.864 17.656 1.00 12.09 H new ATOM 0 HA2 GLY A 29 5.614 22.168 17.481 1.00 10.33 H new ATOM 0 HA3 GLY A 29 5.165 23.037 16.267 1.00 10.33 H new ATOM 252 N PRO A 30 7.892 22.351 16.303 1.00 10.35 N ATOM 253 CA PRO A 30 9.299 22.553 15.981 1.00 11.49 C ATOM 254 C PRO A 30 9.455 23.453 14.747 1.00 13.02 C ATOM 255 O PRO A 30 8.479 23.521 13.957 1.00 12.74 O ATOM 256 CB PRO A 30 9.820 21.146 15.630 1.00 10.20 C ATOM 257 CG PRO A 30 8.614 20.385 15.205 1.00 10.24 C ATOM 258 CD PRO A 30 7.443 20.976 15.996 1.00 9.80 C ATOM 0 HA PRO A 30 9.774 22.974 16.714 1.00 11.49 H new ATOM 0 HB2 PRO A 30 10.480 21.183 14.921 1.00 10.20 H new ATOM 0 HB3 PRO A 30 10.248 20.729 16.394 1.00 10.20 H new ATOM 0 HG2 PRO A 30 8.467 20.472 14.250 1.00 10.24 H new ATOM 0 HG3 PRO A 30 8.717 19.439 15.391 1.00 10.24 H new ATOM 0 HD2 PRO A 30 6.624 20.975 15.476 1.00 9.80 H new ATOM 0 HD3 PRO A 30 7.266 20.469 16.804 1.00 9.80 H new ATOM 259 N ASN A 31 10.643 24.053 14.661 1.00 13.74 N ATOM 260 CA ASN A 31 10.952 24.886 13.453 1.00 15.09 C ATOM 261 C ASN A 31 11.073 23.905 12.285 1.00 14.54 C ATOM 262 O ASN A 31 11.769 22.876 12.494 1.00 17.23 O ATOM 263 CB ASN A 31 12.138 25.811 13.699 1.00 14.06 C ATOM 264 CG ASN A 31 12.751 26.381 12.421 1.00 15.04 C ATOM 265 OD1 ASN A 31 13.640 25.752 11.801 1.00 12.93 O ATOM 266 ND2 ASN A 31 12.336 27.548 11.972 1.00 12.84 N ATOM 0 H ASN A 31 11.267 24.006 15.251 1.00 13.74 H new ATOM 0 HA ASN A 31 10.252 25.520 13.234 1.00 15.09 H new ATOM 0 HB2 ASN A 31 11.853 26.545 14.266 1.00 14.06 H new ATOM 0 HB3 ASN A 31 12.821 25.325 14.186 1.00 14.06 H new ATOM 0 HD21 ASN A 31 12.675 27.878 11.254 1.00 12.84 H new ATOM 0 HD22 ASN A 31 11.726 27.980 12.397 1.00 12.84 H new ATOM 267 N LEU A 32 10.437 24.137 11.176 1.00 13.84 N ATOM 268 CA LEU A 32 10.442 23.304 9.976 1.00 13.66 C ATOM 269 C LEU A 32 11.563 23.570 8.981 1.00 16.36 C ATOM 270 O LEU A 32 11.577 22.950 7.856 1.00 18.01 O ATOM 271 CB LEU A 32 9.036 23.543 9.308 1.00 9.72 C ATOM 272 CG LEU A 32 7.855 22.989 10.086 1.00 8.83 C ATOM 273 CD1 LEU A 32 6.550 23.033 9.336 1.00 4.41 C ATOM 274 CD2 LEU A 32 8.111 21.542 10.541 1.00 6.98 C ATOM 0 H LEU A 32 9.947 24.837 11.080 1.00 13.84 H new ATOM 0 HA LEU A 32 10.606 22.385 10.239 1.00 13.66 H new ATOM 0 HB2 LEU A 32 8.908 24.497 9.187 1.00 9.72 H new ATOM 0 HB3 LEU A 32 9.040 23.143 8.424 1.00 9.72 H new ATOM 0 HG LEU A 32 7.772 23.576 10.854 1.00 8.83 H new ATOM 0 HD11 LEU A 32 5.845 22.665 9.891 1.00 4.41 H new ATOM 0 HD12 LEU A 32 6.337 23.952 9.110 1.00 4.41 H new ATOM 0 HD13 LEU A 32 6.626 22.510 8.523 1.00 4.41 H new ATOM 0 HD21 LEU A 32 7.341 21.217 11.034 1.00 6.98 H new ATOM 0 HD22 LEU A 32 8.259 20.980 9.764 1.00 6.98 H new ATOM 0 HD23 LEU A 32 8.895 21.516 11.112 1.00 6.98 H new ATOM 275 N HIS A 33 12.500 24.493 9.236 1.00 15.39 N ATOM 276 CA HIS A 33 13.545 24.729 8.255 1.00 15.44 C ATOM 277 C HIS A 33 14.265 23.392 8.011 1.00 17.40 C ATOM 278 O HIS A 33 14.575 22.737 9.015 1.00 17.08 O ATOM 279 CB HIS A 33 14.598 25.783 8.598 1.00 16.53 C ATOM 280 CG HIS A 33 15.138 26.422 7.339 1.00 17.23 C ATOM 281 ND1 HIS A 33 14.424 27.290 6.552 1.00 16.79 N ATOM 282 CD2 HIS A 33 16.339 26.276 6.730 1.00 17.05 C ATOM 283 CE1 HIS A 33 15.161 27.715 5.548 1.00 16.83 C ATOM 284 NE2 HIS A 33 16.327 27.084 5.633 1.00 16.99 N ATOM 0 H HIS A 33 12.543 24.974 9.948 1.00 15.39 H new ATOM 0 HA HIS A 33 13.087 25.088 7.479 1.00 15.44 H new ATOM 0 HB2 HIS A 33 14.209 26.462 9.171 1.00 16.53 H new ATOM 0 HB3 HIS A 33 15.323 25.374 9.096 1.00 16.53 H new ATOM 0 HD1 HIS A 33 13.609 27.524 6.695 1.00 16.79 H new ATOM 0 HD2 HIS A 33 17.038 25.729 7.008 1.00 17.05 H new ATOM 0 HE1 HIS A 33 14.913 28.337 4.903 1.00 16.83 H new ATOM 285 N GLY A 34 14.468 23.071 6.735 1.00 16.38 N ATOM 286 CA GLY A 34 15.124 21.913 6.218 1.00 14.47 C ATOM 287 C GLY A 34 14.452 20.598 6.465 1.00 16.08 C ATOM 288 O GLY A 34 15.151 19.564 6.508 1.00 16.92 O ATOM 0 H GLY A 34 14.193 23.585 6.103 1.00 16.38 H new ATOM 0 HA2 GLY A 34 15.228 22.025 5.260 1.00 14.47 H new ATOM 0 HA3 GLY A 34 16.016 21.874 6.598 1.00 14.47 H new ATOM 289 N ILE A 35 13.132 20.523 6.595 1.00 16.50 N ATOM 290 CA ILE A 35 12.421 19.287 6.888 1.00 15.95 C ATOM 291 C ILE A 35 12.424 18.203 5.844 1.00 17.15 C ATOM 292 O ILE A 35 12.299 16.996 6.140 1.00 14.35 O ATOM 293 CB ILE A 35 10.966 19.642 7.372 1.00 15.07 C ATOM 294 CG1 ILE A 35 10.317 18.391 8.001 1.00 17.81 C ATOM 295 CG2 ILE A 35 10.060 20.293 6.323 1.00 14.68 C ATOM 296 CD1 ILE A 35 10.825 17.844 9.358 1.00 16.47 C ATOM 0 H ILE A 35 12.614 21.205 6.513 1.00 16.50 H new ATOM 0 HA ILE A 35 12.940 18.864 7.590 1.00 15.95 H new ATOM 0 HB ILE A 35 11.066 20.339 8.039 1.00 15.07 H new ATOM 0 HG12 ILE A 35 9.371 18.579 8.104 1.00 17.81 H new ATOM 0 HG13 ILE A 35 10.394 17.672 7.355 1.00 17.81 H new ATOM 0 HG21 ILE A 35 9.190 20.473 6.713 1.00 14.68 H new ATOM 0 HG22 ILE A 35 10.458 21.125 6.023 1.00 14.68 H new ATOM 0 HG23 ILE A 35 9.957 19.694 5.567 1.00 14.68 H new ATOM 0 HD11 ILE A 35 10.310 17.060 9.604 1.00 16.47 H new ATOM 0 HD12 ILE A 35 11.762 17.604 9.280 1.00 16.47 H new ATOM 0 HD13 ILE A 35 10.722 18.525 10.041 1.00 16.47 H new ATOM 297 N PHE A 36 12.480 18.628 4.597 1.00 19.04 N ATOM 298 CA PHE A 36 12.448 17.745 3.416 1.00 21.42 C ATOM 299 C PHE A 36 13.769 16.994 3.320 1.00 23.46 C ATOM 300 O PHE A 36 14.837 17.622 3.273 1.00 24.80 O ATOM 301 CB PHE A 36 12.053 18.502 2.132 1.00 18.69 C ATOM 302 CG PHE A 36 10.580 18.805 2.121 1.00 15.93 C ATOM 303 CD1 PHE A 36 9.676 17.768 1.953 1.00 17.68 C ATOM 304 CD2 PHE A 36 10.134 20.094 2.300 1.00 16.39 C ATOM 305 CE1 PHE A 36 8.300 17.996 1.923 1.00 19.08 C ATOM 306 CE2 PHE A 36 8.756 20.372 2.271 1.00 17.11 C ATOM 307 CZ PHE A 36 7.854 19.323 2.088 1.00 17.09 C ATOM 0 H PHE A 36 12.540 19.462 4.394 1.00 19.04 H new ATOM 0 HA PHE A 36 11.746 17.084 3.521 1.00 21.42 H new ATOM 0 HB2 PHE A 36 12.558 19.328 2.071 1.00 18.69 H new ATOM 0 HB3 PHE A 36 12.284 17.970 1.354 1.00 18.69 H new ATOM 0 HD1 PHE A 36 9.994 16.899 1.858 1.00 17.68 H new ATOM 0 HD2 PHE A 36 10.744 20.782 2.440 1.00 16.39 H new ATOM 0 HE1 PHE A 36 7.699 17.298 1.799 1.00 19.08 H new ATOM 0 HE2 PHE A 36 8.449 21.244 2.373 1.00 17.11 H new ATOM 0 HZ PHE A 36 6.942 19.503 2.075 1.00 17.09 H new ATOM 308 N GLY A 37 13.632 15.691 3.325 1.00 24.30 N ATOM 309 CA GLY A 37 14.750 14.748 3.299 1.00 24.88 C ATOM 310 C GLY A 37 15.171 14.450 4.738 1.00 25.82 C ATOM 311 O GLY A 37 16.059 13.604 4.943 1.00 28.14 O ATOM 0 H GLY A 37 12.864 15.305 3.344 1.00 24.30 H new ATOM 0 HA2 GLY A 37 14.490 13.930 2.848 1.00 24.88 H new ATOM 0 HA3 GLY A 37 15.494 15.122 2.801 1.00 24.88 H new ATOM 312 N ARG A 38 14.613 15.105 5.743 1.00 24.12 N ATOM 313 CA ARG A 38 15.064 14.733 7.112 1.00 23.26 C ATOM 314 C ARG A 38 14.158 13.632 7.640 1.00 23.04 C ATOM 315 O ARG A 38 13.138 13.326 6.974 1.00 23.99 O ATOM 316 CB ARG A 38 14.934 15.950 8.054 1.00 25.06 C ATOM 317 CG ARG A 38 15.927 15.984 9.194 1.00 23.98 C ATOM 318 CD ARG A 38 16.151 17.333 9.709 1.00 24.27 C ATOM 319 NE ARG A 38 14.877 17.997 10.021 1.00 26.75 N ATOM 320 CZ ARG A 38 14.798 19.323 10.101 1.00 27.21 C ATOM 321 NH1 ARG A 38 13.665 19.976 10.351 1.00 27.18 N ATOM 322 NH2 ARG A 38 15.943 20.007 9.885 1.00 29.56 N ATOM 0 H ARG A 38 14.017 15.723 5.685 1.00 24.12 H new ATOM 0 HA ARG A 38 15.987 14.438 7.077 1.00 23.26 H new ATOM 0 HB2 ARG A 38 15.036 16.760 7.530 1.00 25.06 H new ATOM 0 HB3 ARG A 38 14.037 15.962 8.423 1.00 25.06 H new ATOM 0 HG2 ARG A 38 15.607 15.417 9.913 1.00 23.98 H new ATOM 0 HG3 ARG A 38 16.771 15.613 8.893 1.00 23.98 H new ATOM 0 HD2 ARG A 38 16.701 17.291 10.507 1.00 24.27 H new ATOM 0 HD3 ARG A 38 16.640 17.856 9.054 1.00 24.27 H new ATOM 0 HE ARG A 38 14.173 17.522 10.154 1.00 26.75 H new ATOM 0 HH11 ARG A 38 12.934 19.539 10.470 1.00 27.18 H new ATOM 0 HH12 ARG A 38 13.664 20.835 10.393 1.00 27.18 H new ATOM 0 HH21 ARG A 38 16.670 19.583 9.707 1.00 29.56 H new ATOM 0 HH22 ARG A 38 15.945 20.866 9.925 1.00 29.56 H new ATOM 323 N HIS A 39 14.474 13.077 8.826 1.00 19.91 N ATOM 324 CA HIS A 39 13.487 12.086 9.334 1.00 17.22 C ATOM 325 C HIS A 39 12.704 12.876 10.397 1.00 17.02 C ATOM 326 O HIS A 39 13.152 14.001 10.715 1.00 17.21 O ATOM 327 CB HIS A 39 14.034 10.847 9.966 1.00 16.97 C ATOM 328 CG HIS A 39 14.581 9.873 8.994 1.00 19.08 C ATOM 329 ND1 HIS A 39 13.975 8.739 8.521 1.00 18.43 N flip ATOM 330 CD2 HIS A 39 15.805 9.941 8.400 1.00 20.64 C flip ATOM 331 CE1 HIS A 39 14.843 8.155 7.635 1.00 19.42 C flip ATOM 332 NE2 HIS A 39 15.923 8.902 7.603 1.00 19.65 N flip ATOM 0 H HIS A 39 15.169 13.232 9.308 1.00 19.91 H new ATOM 0 HA HIS A 39 12.980 11.744 8.581 1.00 17.22 H new ATOM 0 HB2 HIS A 39 14.733 11.094 10.592 1.00 16.97 H new ATOM 0 HB3 HIS A 39 13.332 10.419 10.480 1.00 16.97 H new ATOM 0 HD1 HIS A 39 13.196 8.448 8.739 1.00 18.43 H new ATOM 0 HD2 HIS A 39 16.443 10.604 8.534 1.00 20.64 H new ATOM 0 HE1 HIS A 39 14.695 7.376 7.148 1.00 19.42 H new ATOM 333 N SER A 40 11.648 12.275 10.897 1.00 15.45 N ATOM 334 CA SER A 40 10.850 12.888 11.961 1.00 16.44 C ATOM 335 C SER A 40 11.601 12.802 13.306 1.00 19.15 C ATOM 336 O SER A 40 12.502 11.956 13.568 1.00 19.18 O ATOM 337 CB SER A 40 9.492 12.267 12.042 1.00 16.57 C ATOM 338 OG SER A 40 9.574 10.870 12.255 1.00 18.82 O ATOM 0 H SER A 40 11.366 11.505 10.639 1.00 15.45 H new ATOM 0 HA SER A 40 10.720 13.826 11.751 1.00 16.44 H new ATOM 0 HB2 SER A 40 8.990 12.677 12.764 1.00 16.57 H new ATOM 0 HB3 SER A 40 9.005 12.443 11.222 1.00 16.57 H new ATOM 0 HG SER A 40 9.242 10.680 13.003 1.00 18.82 H new ATOM 339 N GLY A 41 11.199 13.698 14.201 1.00 18.97 N ATOM 340 CA GLY A 41 11.718 13.885 15.509 1.00 19.73 C ATOM 341 C GLY A 41 13.141 14.377 15.534 1.00 21.49 C ATOM 342 O GLY A 41 13.895 13.960 16.455 1.00 23.14 O ATOM 0 H GLY A 41 10.562 14.249 14.026 1.00 18.97 H new ATOM 0 HA2 GLY A 41 11.157 14.519 15.983 1.00 19.73 H new ATOM 0 HA3 GLY A 41 11.667 13.045 15.991 1.00 19.73 H new ATOM 343 N GLN A 42 13.611 15.233 14.631 1.00 22.81 N ATOM 344 CA GLN A 42 15.043 15.601 14.752 1.00 23.15 C ATOM 345 C GLN A 42 15.334 17.066 14.871 1.00 23.28 C ATOM 346 O GLN A 42 16.538 17.387 14.822 1.00 23.62 O ATOM 347 CB GLN A 42 15.954 14.950 13.706 1.00 23.45 C ATOM 348 CG GLN A 42 15.616 13.559 13.384 1.00 23.58 C ATOM 349 CD GLN A 42 16.491 12.475 13.822 1.00 27.03 C ATOM 350 OE1 GLN A 42 17.570 12.762 14.518 1.00 32.34 O flip ATOM 351 NE2 GLN A 42 16.208 11.303 13.489 1.00 27.05 N flip ATOM 0 H GLN A 42 13.170 15.593 13.987 1.00 22.81 H new ATOM 0 HA GLN A 42 15.265 15.217 15.615 1.00 23.15 H new ATOM 0 HB2 GLN A 42 15.919 15.476 12.892 1.00 23.45 H new ATOM 0 HB3 GLN A 42 16.869 14.983 14.026 1.00 23.45 H new ATOM 0 HG2 GLN A 42 14.735 13.384 13.750 1.00 23.58 H new ATOM 0 HG3 GLN A 42 15.540 13.496 12.419 1.00 23.58 H new ATOM 0 HE21 GLN A 42 15.496 11.145 13.034 1.00 27.05 H new ATOM 0 HE22 GLN A 42 16.726 10.655 13.715 1.00 27.05 H new ATOM 352 N ALA A 43 14.351 17.906 15.035 1.00 24.37 N ATOM 353 CA ALA A 43 14.601 19.358 15.224 1.00 25.29 C ATOM 354 C ALA A 43 15.305 19.531 16.586 1.00 26.20 C ATOM 355 O ALA A 43 14.852 19.041 17.642 1.00 26.50 O ATOM 356 CB ALA A 43 13.306 20.148 15.163 1.00 23.24 C ATOM 0 H ALA A 43 13.521 17.682 15.044 1.00 24.37 H new ATOM 0 HA ALA A 43 15.163 19.701 14.512 1.00 25.29 H new ATOM 0 HB1 ALA A 43 13.496 21.091 15.289 1.00 23.24 H new ATOM 0 HB2 ALA A 43 12.886 20.016 14.299 1.00 23.24 H new ATOM 0 HB3 ALA A 43 12.707 19.843 15.863 1.00 23.24 H new ATOM 357 N GLU A 44 16.438 20.208 16.516 1.00 27.02 N ATOM 358 CA GLU A 44 17.326 20.527 17.625 1.00 27.51 C ATOM 359 C GLU A 44 16.645 21.268 18.765 1.00 25.16 C ATOM 360 O GLU A 44 16.057 22.347 18.509 1.00 24.98 O ATOM 361 CB GLU A 44 18.449 21.474 17.163 1.00 32.93 C ATOM 362 CG GLU A 44 19.818 20.988 16.809 1.00 39.76 C ATOM 363 CD GLU A 44 20.783 20.452 17.819 1.00 43.95 C ATOM 364 OE1 GLU A 44 21.117 19.264 17.837 1.00 45.93 O ATOM 365 OE2 GLU A 44 21.280 21.251 18.663 1.00 45.11 O ATOM 0 H GLU A 44 16.731 20.516 15.768 1.00 27.02 H new ATOM 0 HA GLU A 44 17.647 19.664 17.930 1.00 27.51 H new ATOM 0 HB2 GLU A 44 18.112 21.944 16.384 1.00 32.93 H new ATOM 0 HB3 GLU A 44 18.562 22.133 17.866 1.00 32.93 H new ATOM 0 HG2 GLU A 44 19.699 20.290 16.146 1.00 39.76 H new ATOM 0 HG3 GLU A 44 20.265 21.726 16.366 1.00 39.76 H new ATOM 366 N GLY A 45 16.739 20.702 19.968 1.00 22.34 N ATOM 367 CA GLY A 45 16.150 21.361 21.130 1.00 19.19 C ATOM 368 C GLY A 45 14.672 21.253 21.316 1.00 19.20 C ATOM 369 O GLY A 45 14.108 21.883 22.244 1.00 21.09 O ATOM 0 H GLY A 45 17.131 19.954 20.130 1.00 22.34 H new ATOM 0 HA2 GLY A 45 16.577 21.004 21.924 1.00 19.19 H new ATOM 0 HA3 GLY A 45 16.377 22.303 21.085 1.00 19.19 H new ATOM 370 N TYR A 46 13.959 20.470 20.517 1.00 18.38 N ATOM 371 CA TYR A 46 12.507 20.324 20.621 1.00 16.45 C ATOM 372 C TYR A 46 12.174 18.959 21.209 1.00 16.13 C ATOM 373 O TYR A 46 12.812 17.963 20.871 1.00 18.35 O ATOM 374 CB TYR A 46 11.785 20.437 19.257 1.00 14.31 C ATOM 375 CG TYR A 46 10.274 20.462 19.423 1.00 11.12 C ATOM 376 CD1 TYR A 46 9.597 21.645 19.685 1.00 10.27 C ATOM 377 CD2 TYR A 46 9.534 19.312 19.277 1.00 10.81 C ATOM 378 CE1 TYR A 46 8.202 21.615 19.831 1.00 8.51 C ATOM 379 CE2 TYR A 46 8.130 19.293 19.418 1.00 8.89 C ATOM 380 CZ TYR A 46 7.476 20.461 19.724 1.00 7.04 C ATOM 381 OH TYR A 46 6.114 20.432 19.819 1.00 7.03 O ATOM 0 H TYR A 46 14.308 19.999 19.888 1.00 18.38 H new ATOM 0 HA TYR A 46 12.199 21.048 21.188 1.00 16.45 H new ATOM 0 HB2 TYR A 46 12.075 21.244 18.803 1.00 14.31 H new ATOM 0 HB3 TYR A 46 12.037 19.688 18.694 1.00 14.31 H new ATOM 0 HD1 TYR A 46 10.062 22.447 19.763 1.00 10.27 H new ATOM 0 HD2 TYR A 46 9.975 18.518 19.078 1.00 10.81 H new ATOM 0 HE1 TYR A 46 7.754 22.411 20.007 1.00 8.51 H new ATOM 0 HE2 TYR A 46 7.655 18.501 19.305 1.00 8.89 H new ATOM 0 HH TYR A 46 5.839 21.160 20.135 1.00 7.03 H new ATOM 382 N SER A 47 11.198 18.973 22.019 1.00 15.36 N ATOM 383 CA SER A 47 10.642 17.872 22.794 1.00 15.21 C ATOM 384 C SER A 47 9.490 17.189 22.120 1.00 14.95 C ATOM 385 O SER A 47 8.299 17.467 22.346 1.00 15.05 O ATOM 386 CB SER A 47 10.302 18.521 24.186 1.00 13.51 C ATOM 387 OG SER A 47 10.150 17.389 24.997 1.00 18.03 O ATOM 0 H SER A 47 10.770 19.703 22.170 1.00 15.36 H new ATOM 0 HA SER A 47 11.265 17.135 22.894 1.00 15.21 H new ATOM 0 HB2 SER A 47 11.012 19.102 24.500 1.00 13.51 H new ATOM 0 HB3 SER A 47 9.493 19.055 24.151 1.00 13.51 H new ATOM 0 HG SER A 47 9.964 17.628 25.780 1.00 18.03 H new ATOM 388 N TYR A 48 9.791 16.241 21.239 1.00 16.05 N ATOM 389 CA TYR A 48 8.728 15.541 20.492 1.00 17.56 C ATOM 390 C TYR A 48 8.012 14.482 21.327 1.00 18.67 C ATOM 391 O TYR A 48 8.423 14.246 22.472 1.00 21.93 O ATOM 392 CB TYR A 48 9.354 14.873 19.273 1.00 16.38 C ATOM 393 CG TYR A 48 9.913 15.730 18.199 1.00 14.23 C ATOM 394 CD1 TYR A 48 9.135 15.946 17.053 1.00 15.51 C ATOM 395 CD2 TYR A 48 11.207 16.199 18.215 1.00 12.49 C ATOM 396 CE1 TYR A 48 9.632 16.684 15.962 1.00 14.35 C ATOM 397 CE2 TYR A 48 11.701 16.975 17.167 1.00 14.75 C ATOM 398 CZ TYR A 48 10.917 17.192 16.041 1.00 14.98 C ATOM 399 OH TYR A 48 11.424 17.937 15.012 1.00 17.65 O ATOM 0 H TYR A 48 10.591 15.985 21.055 1.00 16.05 H new ATOM 0 HA TYR A 48 8.064 16.201 20.238 1.00 17.56 H new ATOM 0 HB2 TYR A 48 10.066 14.294 19.588 1.00 16.38 H new ATOM 0 HB3 TYR A 48 8.680 14.302 18.872 1.00 16.38 H new ATOM 0 HD1 TYR A 48 8.275 15.595 17.013 1.00 15.51 H new ATOM 0 HD2 TYR A 48 11.760 15.995 18.935 1.00 12.49 H new ATOM 0 HE1 TYR A 48 9.109 16.827 15.206 1.00 14.35 H new ATOM 0 HE2 TYR A 48 12.552 17.346 17.222 1.00 14.75 H new ATOM 0 HH TYR A 48 11.104 17.665 14.285 1.00 17.65 H new ATOM 400 N THR A 49 6.983 13.866 20.777 1.00 18.61 N ATOM 401 CA THR A 49 6.275 12.768 21.434 1.00 19.33 C ATOM 402 C THR A 49 7.085 11.498 21.130 1.00 21.98 C ATOM 403 O THR A 49 7.955 11.518 20.214 1.00 24.91 O ATOM 404 CB THR A 49 4.789 12.603 20.967 1.00 17.82 C ATOM 405 OG1 THR A 49 4.868 12.319 19.530 1.00 17.31 O ATOM 406 CG2 THR A 49 3.814 13.731 21.318 1.00 15.47 C ATOM 0 H THR A 49 6.667 14.071 20.004 1.00 18.61 H new ATOM 0 HA THR A 49 6.212 12.950 22.385 1.00 19.33 H new ATOM 0 HB THR A 49 4.381 11.881 21.471 1.00 17.82 H new ATOM 0 HG1 THR A 49 4.909 13.041 19.103 1.00 17.31 H new ATOM 0 HG21 THR A 49 2.932 13.514 20.978 1.00 15.47 H new ATOM 0 HG22 THR A 49 3.772 13.834 22.282 1.00 15.47 H new ATOM 0 HG23 THR A 49 4.120 14.560 20.917 1.00 15.47 H new ATOM 407 N ASP A 50 6.858 10.403 21.827 1.00 23.34 N ATOM 408 CA ASP A 50 7.540 9.133 21.571 1.00 23.58 C ATOM 409 C ASP A 50 7.049 8.771 20.139 1.00 23.86 C ATOM 410 O ASP A 50 7.900 8.373 19.354 1.00 25.18 O ATOM 411 CB ASP A 50 7.275 7.988 22.520 1.00 27.18 C ATOM 412 CG ASP A 50 8.020 7.935 23.820 1.00 33.46 C ATOM 413 OD1 ASP A 50 8.055 6.899 24.545 1.00 35.45 O ATOM 414 OD2 ASP A 50 8.648 8.974 24.217 1.00 35.47 O ATOM 0 H ASP A 50 6.295 10.367 22.476 1.00 23.34 H new ATOM 0 HA ASP A 50 8.495 9.256 21.688 1.00 23.58 H new ATOM 0 HB2 ASP A 50 6.327 7.991 22.726 1.00 27.18 H new ATOM 0 HB3 ASP A 50 7.459 7.164 22.043 1.00 27.18 H new ATOM 415 N ALA A 51 5.786 8.980 19.888 1.00 23.89 N ATOM 416 CA ALA A 51 5.055 8.677 18.646 1.00 24.27 C ATOM 417 C ALA A 51 5.682 9.179 17.355 1.00 24.72 C ATOM 418 O ALA A 51 5.904 8.392 16.392 1.00 22.64 O ATOM 419 CB ALA A 51 3.585 8.987 18.833 1.00 23.11 C ATOM 0 H ALA A 51 5.271 9.333 20.479 1.00 23.89 H new ATOM 0 HA ALA A 51 5.135 7.722 18.494 1.00 24.27 H new ATOM 0 HB1 ALA A 51 3.105 8.787 18.014 1.00 23.11 H new ATOM 0 HB2 ALA A 51 3.230 8.447 19.556 1.00 23.11 H new ATOM 0 HB3 ALA A 51 3.477 9.926 19.049 1.00 23.11 H new ATOM 420 N ASN A 52 6.009 10.483 17.354 1.00 25.55 N ATOM 421 CA ASN A 52 6.680 11.177 16.250 1.00 23.76 C ATOM 422 C ASN A 52 8.060 10.537 16.027 1.00 23.95 C ATOM 423 O ASN A 52 8.402 10.114 14.910 1.00 23.26 O ATOM 424 CB ASN A 52 6.788 12.674 16.452 1.00 22.21 C ATOM 425 CG ASN A 52 7.376 13.409 15.251 1.00 22.69 C ATOM 426 OD1 ASN A 52 8.589 13.293 14.955 1.00 24.86 O ATOM 427 ND2 ASN A 52 6.558 14.188 14.556 1.00 20.59 N ATOM 0 H ASN A 52 5.839 11.000 18.020 1.00 25.55 H new ATOM 0 HA ASN A 52 6.132 11.071 15.456 1.00 23.76 H new ATOM 0 HB2 ASN A 52 5.907 13.032 16.642 1.00 22.21 H new ATOM 0 HB3 ASN A 52 7.339 12.849 17.231 1.00 22.21 H new ATOM 0 HD21 ASN A 52 6.856 14.631 13.882 1.00 20.59 H new ATOM 0 HD22 ASN A 52 5.730 14.250 14.780 1.00 20.59 H new ATOM 428 N ILE A 53 8.804 10.517 17.121 1.00 24.62 N ATOM 429 CA ILE A 53 10.142 9.929 17.089 1.00 27.59 C ATOM 430 C ILE A 53 10.228 8.555 16.431 1.00 27.82 C ATOM 431 O ILE A 53 11.004 8.278 15.482 1.00 27.10 O ATOM 432 CB ILE A 53 10.752 10.027 18.544 1.00 29.47 C ATOM 433 CG1 ILE A 53 11.374 11.448 18.663 1.00 31.09 C ATOM 434 CG2 ILE A 53 11.810 8.971 18.894 1.00 28.48 C ATOM 435 CD1 ILE A 53 11.881 11.814 20.083 1.00 33.45 C ATOM 0 H ILE A 53 8.562 10.832 17.884 1.00 24.62 H new ATOM 0 HA ILE A 53 10.700 10.444 16.486 1.00 27.59 H new ATOM 0 HB ILE A 53 10.033 9.860 19.174 1.00 29.47 H new ATOM 0 HG12 ILE A 53 12.114 11.517 18.040 1.00 31.09 H new ATOM 0 HG13 ILE A 53 10.712 12.102 18.390 1.00 31.09 H new ATOM 0 HG21 ILE A 53 12.122 9.113 19.801 1.00 28.48 H new ATOM 0 HG22 ILE A 53 11.420 8.086 18.822 1.00 28.48 H new ATOM 0 HG23 ILE A 53 12.557 9.046 18.280 1.00 28.48 H new ATOM 0 HD11 ILE A 53 12.252 12.710 20.073 1.00 33.45 H new ATOM 0 HD12 ILE A 53 11.142 11.777 20.710 1.00 33.45 H new ATOM 0 HD13 ILE A 53 12.566 11.184 20.355 1.00 33.45 H new ATOM 436 N LYS A 54 9.476 7.631 16.964 1.00 28.23 N ATOM 437 CA LYS A 54 9.382 6.242 16.584 1.00 29.27 C ATOM 438 C LYS A 54 8.895 5.957 15.188 1.00 29.65 C ATOM 439 O LYS A 54 9.237 4.886 14.627 1.00 29.81 O ATOM 440 CB LYS A 54 8.574 5.482 17.655 1.00 28.80 C ATOM 441 CG LYS A 54 9.229 5.691 19.016 1.00 31.51 C ATOM 442 CD LYS A 54 9.227 4.484 19.912 1.00 33.84 C ATOM 443 CE LYS A 54 8.072 4.573 20.917 1.00 34.51 C ATOM 444 NZ LYS A 54 8.257 3.522 21.974 1.00 37.04 N ATOM 0 H LYS A 54 8.954 7.814 17.623 1.00 28.23 H new ATOM 0 HA LYS A 54 10.295 5.915 16.548 1.00 29.27 H new ATOM 0 HB2 LYS A 54 7.658 5.801 17.672 1.00 28.80 H new ATOM 0 HB3 LYS A 54 8.541 4.536 17.441 1.00 28.80 H new ATOM 0 HG2 LYS A 54 10.147 5.974 18.879 1.00 31.51 H new ATOM 0 HG3 LYS A 54 8.774 6.416 19.471 1.00 31.51 H new ATOM 0 HD2 LYS A 54 9.140 3.678 19.380 1.00 33.84 H new ATOM 0 HD3 LYS A 54 10.072 4.422 20.385 1.00 33.84 H new ATOM 0 HE2 LYS A 54 8.048 5.454 21.322 1.00 34.51 H new ATOM 0 HE3 LYS A 54 7.224 4.446 20.464 1.00 34.51 H new ATOM 0 HZ1 LYS A 54 7.589 3.569 22.560 1.00 37.04 H new ATOM 0 HZ2 LYS A 54 8.262 2.717 21.595 1.00 37.04 H new ATOM 0 HZ3 LYS A 54 9.030 3.656 22.394 1.00 37.04 H new ATOM 445 N LYS A 55 8.106 6.829 14.625 1.00 29.94 N ATOM 446 CA LYS A 55 7.572 6.662 13.244 1.00 30.83 C ATOM 447 C LYS A 55 8.716 6.774 12.231 1.00 30.49 C ATOM 448 O LYS A 55 8.791 6.193 11.128 1.00 31.36 O ATOM 449 CB LYS A 55 6.452 7.677 13.004 1.00 31.86 C ATOM 450 CG LYS A 55 5.786 7.680 11.649 1.00 30.75 C ATOM 451 CD LYS A 55 4.412 7.067 11.564 1.00 29.14 C ATOM 452 CE LYS A 55 4.153 6.449 10.185 1.00 26.62 C ATOM 453 NZ LYS A 55 2.693 6.148 10.186 1.00 29.16 N ATOM 0 H LYS A 55 7.846 7.551 15.013 1.00 29.94 H new ATOM 0 HA LYS A 55 7.184 5.780 13.131 1.00 30.83 H new ATOM 0 HB2 LYS A 55 5.766 7.528 13.673 1.00 31.86 H new ATOM 0 HB3 LYS A 55 6.814 8.563 13.161 1.00 31.86 H new ATOM 0 HG2 LYS A 55 5.726 8.599 11.344 1.00 30.75 H new ATOM 0 HG3 LYS A 55 6.365 7.212 11.027 1.00 30.75 H new ATOM 0 HD2 LYS A 55 4.318 6.385 12.248 1.00 29.14 H new ATOM 0 HD3 LYS A 55 3.743 7.745 11.746 1.00 29.14 H new ATOM 0 HE2 LYS A 55 4.387 7.063 9.472 1.00 26.62 H new ATOM 0 HE3 LYS A 55 4.680 5.646 10.052 1.00 26.62 H new ATOM 0 HZ1 LYS A 55 2.392 6.133 9.349 1.00 29.16 H new ATOM 0 HZ2 LYS A 55 2.553 5.355 10.565 1.00 29.16 H new ATOM 0 HZ3 LYS A 55 2.261 6.776 10.645 1.00 29.16 H new ATOM 454 N ASN A 56 9.695 7.570 12.639 1.00 29.90 N ATOM 455 CA ASN A 56 10.912 7.833 11.889 1.00 28.11 C ATOM 456 C ASN A 56 10.580 8.132 10.425 1.00 26.46 C ATOM 457 O ASN A 56 11.364 7.729 9.582 1.00 26.73 O ATOM 458 CB ASN A 56 11.920 6.701 12.083 1.00 30.43 C ATOM 459 CG ASN A 56 13.213 6.913 11.320 1.00 31.87 C ATOM 460 OD1 ASN A 56 13.875 8.036 11.539 1.00 33.72 O flip ATOM 461 ND2 ASN A 56 13.586 6.079 10.479 1.00 33.18 N flip ATOM 0 H ASN A 56 9.667 7.988 13.390 1.00 29.90 H new ATOM 0 HA ASN A 56 11.345 8.630 12.233 1.00 28.11 H new ATOM 0 HB2 ASN A 56 12.120 6.613 13.028 1.00 30.43 H new ATOM 0 HB3 ASN A 56 11.517 5.865 11.799 1.00 30.43 H new ATOM 0 HD21 ASN A 56 13.134 5.357 10.359 1.00 33.18 H new ATOM 0 HD22 ASN A 56 14.296 6.223 10.016 1.00 33.18 H new ATOM 462 N VAL A 57 9.520 8.857 10.171 1.00 23.72 N ATOM 463 CA VAL A 57 9.126 9.233 8.857 1.00 22.62 C ATOM 464 C VAL A 57 10.238 9.992 8.120 1.00 23.19 C ATOM 465 O VAL A 57 10.792 10.866 8.761 1.00 24.10 O ATOM 466 CB VAL A 57 7.943 10.230 8.857 1.00 21.53 C ATOM 467 CG1 VAL A 57 7.493 10.382 7.377 1.00 25.64 C ATOM 468 CG2 VAL A 57 6.848 9.829 9.787 1.00 22.16 C ATOM 0 H VAL A 57 8.995 9.151 10.785 1.00 23.72 H new ATOM 0 HA VAL A 57 8.898 8.392 8.430 1.00 22.62 H new ATOM 0 HB VAL A 57 8.217 11.093 9.205 1.00 21.53 H new ATOM 0 HG11 VAL A 57 6.748 11.002 7.327 1.00 25.64 H new ATOM 0 HG12 VAL A 57 8.231 10.721 6.847 1.00 25.64 H new ATOM 0 HG13 VAL A 57 7.218 9.518 7.032 1.00 25.64 H new ATOM 0 HG21 VAL A 57 6.134 10.485 9.749 1.00 22.16 H new ATOM 0 HG22 VAL A 57 6.503 8.961 9.526 1.00 22.16 H new ATOM 0 HG23 VAL A 57 7.194 9.780 10.692 1.00 22.16 H new ATOM 469 N LEU A 58 10.410 9.635 6.820 1.00 23.58 N ATOM 470 CA LEU A 58 11.403 10.414 6.070 1.00 22.31 C ATOM 471 C LEU A 58 10.496 11.528 5.506 1.00 22.67 C ATOM 472 O LEU A 58 9.383 11.115 5.124 1.00 23.37 O ATOM 473 CB LEU A 58 12.280 9.680 5.098 1.00 21.82 C ATOM 474 CG LEU A 58 13.344 10.704 4.582 1.00 23.40 C ATOM 475 CD1 LEU A 58 14.690 10.382 5.171 1.00 23.50 C ATOM 476 CD2 LEU A 58 13.278 10.911 3.084 1.00 22.83 C ATOM 0 H LEU A 58 10.002 9.007 6.397 1.00 23.58 H new ATOM 0 HA LEU A 58 12.139 10.736 6.614 1.00 22.31 H new ATOM 0 HB2 LEU A 58 12.711 8.924 5.527 1.00 21.82 H new ATOM 0 HB3 LEU A 58 11.757 9.328 4.361 1.00 21.82 H new ATOM 0 HG LEU A 58 13.136 11.594 4.908 1.00 23.40 H new ATOM 0 HD11 LEU A 58 15.346 11.020 4.848 1.00 23.50 H new ATOM 0 HD12 LEU A 58 14.640 10.432 6.138 1.00 23.50 H new ATOM 0 HD13 LEU A 58 14.953 9.486 4.907 1.00 23.50 H new ATOM 0 HD21 LEU A 58 13.955 11.552 2.816 1.00 22.83 H new ATOM 0 HD22 LEU A 58 13.436 10.067 2.633 1.00 22.83 H new ATOM 0 HD23 LEU A 58 12.401 11.247 2.842 1.00 22.83 H new ATOM 477 N TRP A 59 10.900 12.786 5.584 1.00 21.12 N ATOM 478 CA TRP A 59 9.975 13.822 5.112 1.00 21.24 C ATOM 479 C TRP A 59 10.266 14.181 3.661 1.00 22.76 C ATOM 480 O TRP A 59 11.318 14.653 3.299 1.00 24.98 O ATOM 481 CB TRP A 59 9.785 15.041 5.998 1.00 15.48 C ATOM 482 CG TRP A 59 9.184 14.848 7.338 1.00 13.26 C ATOM 483 CD1 TRP A 59 9.762 14.991 8.586 1.00 8.84 C ATOM 484 CD2 TRP A 59 7.818 14.457 7.585 1.00 14.03 C ATOM 485 NE1 TRP A 59 8.855 14.726 9.583 1.00 9.86 N ATOM 486 CE2 TRP A 59 7.650 14.400 9.010 1.00 10.81 C ATOM 487 CE3 TRP A 59 6.752 14.155 6.703 1.00 13.84 C ATOM 488 CZ2 TRP A 59 6.438 14.040 9.594 1.00 8.62 C ATOM 489 CZ3 TRP A 59 5.532 13.811 7.303 1.00 15.51 C ATOM 490 CH2 TRP A 59 5.383 13.777 8.745 1.00 12.22 C ATOM 0 H TRP A 59 11.658 13.058 5.887 1.00 21.12 H new ATOM 0 HA TRP A 59 9.101 13.405 5.172 1.00 21.24 H new ATOM 0 HB2 TRP A 59 10.653 15.456 6.120 1.00 15.48 H new ATOM 0 HB3 TRP A 59 9.233 15.675 5.514 1.00 15.48 H new ATOM 0 HD1 TRP A 59 10.648 15.234 8.731 1.00 8.84 H new ATOM 0 HE1 TRP A 59 9.015 14.759 10.427 1.00 9.86 H new ATOM 0 HE3 TRP A 59 6.855 14.183 5.779 1.00 13.84 H new ATOM 0 HZ2 TRP A 59 6.344 13.979 10.517 1.00 8.62 H new ATOM 0 HZ3 TRP A 59 4.803 13.600 6.765 1.00 15.51 H new ATOM 0 HH2 TRP A 59 4.552 13.572 9.108 1.00 12.22 H new ATOM 491 N ASP A 60 9.257 13.979 2.841 1.00 24.94 N ATOM 492 CA ASP A 60 9.215 14.267 1.410 1.00 26.20 C ATOM 493 C ASP A 60 7.840 14.875 1.137 1.00 25.96 C ATOM 494 O ASP A 60 7.004 14.843 2.031 1.00 26.81 O ATOM 495 CB ASP A 60 9.517 13.004 0.590 1.00 27.38 C ATOM 496 CG ASP A 60 8.406 11.987 0.514 1.00 27.32 C ATOM 497 OD1 ASP A 60 7.269 12.332 0.169 1.00 29.15 O ATOM 498 OD2 ASP A 60 8.663 10.800 0.789 1.00 27.60 O ATOM 0 H ASP A 60 8.516 13.644 3.121 1.00 24.94 H new ATOM 0 HA ASP A 60 9.900 14.898 1.139 1.00 26.20 H new ATOM 0 HB2 ASP A 60 9.748 13.273 -0.313 1.00 27.38 H new ATOM 0 HB3 ASP A 60 10.300 12.574 0.967 1.00 27.38 H new ATOM 499 N GLU A 61 7.611 15.316 -0.057 1.00 26.90 N ATOM 500 CA GLU A 61 6.355 15.892 -0.524 1.00 26.99 C ATOM 501 C GLU A 61 5.184 14.935 -0.517 1.00 27.09 C ATOM 502 O GLU A 61 4.055 15.450 -0.220 1.00 27.08 O ATOM 503 CB GLU A 61 6.535 16.574 -1.853 1.00 28.38 C ATOM 504 CG GLU A 61 7.693 17.493 -2.101 1.00 34.92 C ATOM 505 CD GLU A 61 9.102 17.092 -2.304 1.00 38.99 C ATOM 506 OE1 GLU A 61 9.752 16.170 -1.797 1.00 41.02 O ATOM 507 OE2 GLU A 61 9.735 17.872 -3.088 1.00 41.32 O ATOM 0 H GLU A 61 8.212 15.294 -0.672 1.00 26.90 H new ATOM 0 HA GLU A 61 6.113 16.565 0.131 1.00 26.99 H new ATOM 0 HB2 GLU A 61 6.577 15.877 -2.526 1.00 28.38 H new ATOM 0 HB3 GLU A 61 5.727 17.084 -2.022 1.00 28.38 H new ATOM 0 HG2 GLU A 61 7.453 18.008 -2.887 1.00 34.92 H new ATOM 0 HG3 GLU A 61 7.703 18.108 -1.351 1.00 34.92 H new ATOM 508 N ASN A 62 5.258 13.646 -0.739 1.00 26.22 N ATOM 509 CA ASN A 62 4.077 12.753 -0.704 1.00 27.33 C ATOM 510 C ASN A 62 3.680 12.206 0.674 1.00 24.96 C ATOM 511 O ASN A 62 2.608 11.671 0.980 1.00 23.19 O ATOM 512 CB ASN A 62 4.317 11.563 -1.633 1.00 33.19 C ATOM 513 CG ASN A 62 4.836 11.933 -2.992 1.00 37.31 C ATOM 514 OD1 ASN A 62 4.195 12.601 -3.803 1.00 40.08 O ATOM 515 ND2 ASN A 62 6.045 11.430 -3.257 1.00 41.39 N ATOM 0 H ASN A 62 5.995 13.240 -0.918 1.00 26.22 H new ATOM 0 HA ASN A 62 3.340 13.317 -0.986 1.00 27.33 H new ATOM 0 HB2 ASN A 62 4.948 10.959 -1.211 1.00 33.19 H new ATOM 0 HB3 ASN A 62 3.485 11.076 -1.738 1.00 33.19 H new ATOM 0 HD21 ASN A 62 6.410 11.568 -4.024 1.00 41.39 H new ATOM 0 HD22 ASN A 62 6.459 10.968 -2.661 1.00 41.39 H new ATOM 516 N ASN A 63 4.619 12.193 1.550 1.00 24.93 N ATOM 517 CA ASN A 63 4.510 11.779 2.941 1.00 26.20 C ATOM 518 C ASN A 63 3.744 12.897 3.689 1.00 25.79 C ATOM 519 O ASN A 63 2.875 12.651 4.497 1.00 25.22 O ATOM 520 CB ASN A 63 5.950 11.736 3.533 1.00 28.86 C ATOM 521 CG ASN A 63 6.417 10.302 3.528 1.00 32.82 C ATOM 522 OD1 ASN A 63 5.595 9.397 3.283 1.00 34.91 O ATOM 523 ND2 ASN A 63 7.695 10.137 3.763 1.00 34.98 N ATOM 0 H ASN A 63 5.417 12.444 1.352 1.00 24.93 H new ATOM 0 HA ASN A 63 4.067 10.920 3.022 1.00 26.20 H new ATOM 0 HB2 ASN A 63 6.549 12.289 3.007 1.00 28.86 H new ATOM 0 HB3 ASN A 63 5.956 12.091 4.436 1.00 28.86 H new ATOM 0 HD21 ASN A 63 8.035 9.347 3.756 1.00 34.98 H new ATOM 0 HD22 ASN A 63 8.194 10.819 3.924 1.00 34.98 H new ATOM 524 N MET A 64 4.252 14.068 3.345 1.00 25.48 N ATOM 525 CA MET A 64 3.842 15.373 3.840 1.00 24.48 C ATOM 526 C MET A 64 2.359 15.537 3.522 1.00 22.35 C ATOM 527 O MET A 64 1.637 15.917 4.487 1.00 23.31 O ATOM 528 CB MET A 64 4.743 16.486 3.332 1.00 25.69 C ATOM 529 CG MET A 64 4.445 17.791 4.042 1.00 27.43 C ATOM 530 SD MET A 64 5.129 17.726 5.722 1.00 27.58 S ATOM 531 CE MET A 64 6.681 18.612 5.426 1.00 22.63 C ATOM 0 H MET A 64 4.893 14.127 2.774 1.00 25.48 H new ATOM 0 HA MET A 64 3.948 15.435 4.802 1.00 24.48 H new ATOM 0 HB2 MET A 64 5.672 16.243 3.470 1.00 25.69 H new ATOM 0 HB3 MET A 64 4.618 16.598 2.377 1.00 25.69 H new ATOM 0 HG2 MET A 64 4.831 18.534 3.552 1.00 27.43 H new ATOM 0 HG3 MET A 64 3.487 17.942 4.077 1.00 27.43 H new ATOM 0 HE1 MET A 64 7.185 18.667 6.253 1.00 22.63 H new ATOM 0 HE2 MET A 64 7.203 18.137 4.761 1.00 22.63 H new ATOM 0 HE3 MET A 64 6.487 19.507 5.106 1.00 22.63 H new ATOM 532 N SER A 65 2.021 15.247 2.293 1.00 19.21 N ATOM 533 CA SER A 65 0.639 15.299 1.814 1.00 16.87 C ATOM 534 C SER A 65 -0.235 14.277 2.529 1.00 16.27 C ATOM 535 O SER A 65 -1.352 14.663 2.879 1.00 16.92 O ATOM 536 CB SER A 65 0.598 15.019 0.344 1.00 17.70 C ATOM 537 OG SER A 65 -0.581 15.254 -0.320 1.00 18.57 O ATOM 0 H SER A 65 2.588 15.008 1.692 1.00 19.21 H new ATOM 0 HA SER A 65 0.298 16.188 1.998 1.00 16.87 H new ATOM 0 HB2 SER A 65 1.290 15.550 -0.080 1.00 17.70 H new ATOM 0 HB3 SER A 65 0.834 14.088 0.211 1.00 17.70 H new ATOM 0 HG SER A 65 -0.488 15.064 -1.133 1.00 18.57 H new ATOM 538 N GLU A 66 0.187 13.065 2.753 1.00 18.58 N ATOM 539 CA GLU A 66 -0.621 12.052 3.482 1.00 20.72 C ATOM 540 C GLU A 66 -0.688 12.434 4.950 1.00 19.83 C ATOM 541 O GLU A 66 -1.659 12.262 5.720 1.00 19.31 O ATOM 542 CB GLU A 66 -0.233 10.648 3.287 1.00 27.00 C ATOM 543 CG GLU A 66 0.906 9.800 3.672 1.00 35.91 C ATOM 544 CD GLU A 66 1.388 8.636 2.818 1.00 40.58 C ATOM 545 OE1 GLU A 66 0.954 8.242 1.730 1.00 40.26 O ATOM 546 OE2 GLU A 66 2.381 8.023 3.368 1.00 41.54 O ATOM 0 H GLU A 66 0.955 12.777 2.495 1.00 18.58 H new ATOM 0 HA GLU A 66 -1.505 12.078 3.084 1.00 20.72 H new ATOM 0 HB2 GLU A 66 -0.994 10.163 3.643 1.00 27.00 H new ATOM 0 HB3 GLU A 66 -0.260 10.549 2.322 1.00 27.00 H new ATOM 0 HG2 GLU A 66 1.666 10.392 3.787 1.00 35.91 H new ATOM 0 HG3 GLU A 66 0.696 9.434 4.546 1.00 35.91 H new ATOM 547 N TYR A 67 0.414 13.030 5.386 1.00 18.87 N ATOM 548 CA TYR A 67 0.560 13.511 6.744 1.00 18.30 C ATOM 549 C TYR A 67 -0.514 14.601 6.973 1.00 19.26 C ATOM 550 O TYR A 67 -1.322 14.431 7.924 1.00 19.93 O ATOM 551 CB TYR A 67 1.953 14.002 7.143 1.00 16.50 C ATOM 552 CG TYR A 67 2.055 14.494 8.601 1.00 17.11 C ATOM 553 CD1 TYR A 67 2.459 15.810 8.882 1.00 16.05 C ATOM 554 CD2 TYR A 67 1.707 13.672 9.675 1.00 14.14 C ATOM 555 CE1 TYR A 67 2.567 16.246 10.175 1.00 17.54 C ATOM 556 CE2 TYR A 67 1.796 14.103 10.978 1.00 13.84 C ATOM 557 CZ TYR A 67 2.232 15.374 11.238 1.00 17.44 C ATOM 558 OH TYR A 67 2.297 15.816 12.552 1.00 19.72 O ATOM 0 H TYR A 67 1.105 13.166 4.892 1.00 18.87 H new ATOM 0 HA TYR A 67 0.433 12.747 7.327 1.00 18.30 H new ATOM 0 HB2 TYR A 67 2.589 13.282 7.010 1.00 16.50 H new ATOM 0 HB3 TYR A 67 2.213 14.724 6.550 1.00 16.50 H new ATOM 0 HD1 TYR A 67 2.655 16.391 8.182 1.00 16.05 H new ATOM 0 HD2 TYR A 67 1.407 12.809 9.504 1.00 14.14 H new ATOM 0 HE1 TYR A 67 2.859 17.111 10.354 1.00 17.54 H new ATOM 0 HE2 TYR A 67 1.562 13.536 11.677 1.00 13.84 H new ATOM 0 HH TYR A 67 2.027 16.610 12.594 1.00 19.72 H new ATOM 559 N LEU A 68 -0.479 15.643 6.149 1.00 17.04 N ATOM 560 CA LEU A 68 -1.407 16.766 6.303 1.00 15.17 C ATOM 561 C LEU A 68 -2.841 16.384 6.105 1.00 14.31 C ATOM 562 O LEU A 68 -3.705 17.190 6.461 1.00 14.98 O ATOM 563 CB LEU A 68 -0.910 18.003 5.540 1.00 14.01 C ATOM 564 CG LEU A 68 0.551 18.332 5.863 1.00 14.61 C ATOM 565 CD1 LEU A 68 1.172 19.128 4.765 1.00 14.01 C ATOM 566 CD2 LEU A 68 0.550 19.155 7.152 1.00 13.16 C ATOM 0 H LEU A 68 0.073 15.722 5.494 1.00 17.04 H new ATOM 0 HA LEU A 68 -1.406 17.040 7.233 1.00 15.17 H new ATOM 0 HB2 LEU A 68 -1.003 17.852 4.586 1.00 14.01 H new ATOM 0 HB3 LEU A 68 -1.468 18.764 5.762 1.00 14.01 H new ATOM 0 HG LEU A 68 1.064 17.515 5.962 1.00 14.61 H new ATOM 0 HD11 LEU A 68 2.095 19.325 4.990 1.00 14.01 H new ATOM 0 HD12 LEU A 68 1.142 18.619 3.940 1.00 14.01 H new ATOM 0 HD13 LEU A 68 0.683 19.958 4.651 1.00 14.01 H new ATOM 0 HD21 LEU A 68 1.462 19.384 7.391 1.00 13.16 H new ATOM 0 HD22 LEU A 68 0.038 19.968 7.017 1.00 13.16 H new ATOM 0 HD23 LEU A 68 0.150 18.636 7.867 1.00 13.16 H new ATOM 567 N THR A 69 -3.141 15.218 5.587 1.00 13.90 N ATOM 568 CA THR A 69 -4.534 14.859 5.427 1.00 14.60 C ATOM 569 C THR A 69 -5.224 14.679 6.783 1.00 17.04 C ATOM 570 O THR A 69 -6.345 15.168 6.901 1.00 17.45 O ATOM 571 CB THR A 69 -4.802 13.543 4.598 1.00 14.07 C ATOM 572 OG1 THR A 69 -4.342 13.938 3.245 1.00 18.10 O ATOM 573 CG2 THR A 69 -6.292 13.215 4.585 1.00 12.04 C ATOM 0 H THR A 69 -2.572 14.629 5.325 1.00 13.90 H new ATOM 0 HA THR A 69 -4.898 15.606 4.927 1.00 14.60 H new ATOM 0 HB THR A 69 -4.360 12.755 4.950 1.00 14.07 H new ATOM 0 HG1 THR A 69 -3.518 14.099 3.265 1.00 18.10 H new ATOM 0 HG21 THR A 69 -6.441 12.405 4.073 1.00 12.04 H new ATOM 0 HG22 THR A 69 -6.602 13.083 5.494 1.00 12.04 H new ATOM 0 HG23 THR A 69 -6.781 13.948 4.180 1.00 12.04 H new ATOM 574 N ASN A 70 -4.571 13.906 7.622 1.00 19.03 N ATOM 575 CA ASN A 70 -5.010 13.533 8.972 1.00 19.02 C ATOM 576 C ASN A 70 -3.799 13.072 9.803 1.00 19.00 C ATOM 577 O ASN A 70 -3.517 11.865 9.807 1.00 19.05 O ATOM 578 CB ASN A 70 -6.039 12.396 8.963 1.00 20.23 C ATOM 579 CG ASN A 70 -6.841 12.466 10.262 1.00 21.40 C ATOM 580 OD1 ASN A 70 -6.283 12.285 11.316 1.00 23.31 O ATOM 581 ND2 ASN A 70 -8.127 12.713 10.153 1.00 23.83 N ATOM 0 H ASN A 70 -3.812 13.558 7.418 1.00 19.03 H new ATOM 0 HA ASN A 70 -5.425 14.320 9.358 1.00 19.02 H new ATOM 0 HB2 ASN A 70 -6.628 12.479 8.197 1.00 20.23 H new ATOM 0 HB3 ASN A 70 -5.594 11.538 8.886 1.00 20.23 H new ATOM 0 HD21 ASN A 70 -8.618 12.753 10.858 1.00 23.83 H new ATOM 0 HD22 ASN A 70 -8.477 12.835 9.377 1.00 23.83 H new ATOM 582 N PRO A 71 -3.201 14.069 10.420 1.00 18.31 N ATOM 583 CA PRO A 71 -2.045 13.944 11.282 1.00 17.30 C ATOM 584 C PRO A 71 -2.066 12.883 12.345 1.00 17.89 C ATOM 585 O PRO A 71 -1.056 12.125 12.422 1.00 18.69 O ATOM 586 CB PRO A 71 -1.950 15.357 11.908 1.00 17.44 C ATOM 587 CG PRO A 71 -2.384 16.209 10.696 1.00 17.73 C ATOM 588 CD PRO A 71 -3.693 15.492 10.331 1.00 17.80 C ATOM 0 HA PRO A 71 -1.284 13.648 10.759 1.00 17.30 H new ATOM 0 HB2 PRO A 71 -2.540 15.467 12.670 1.00 17.44 H new ATOM 0 HB3 PRO A 71 -1.053 15.570 12.211 1.00 17.44 H new ATOM 0 HG2 PRO A 71 -2.522 17.141 10.927 1.00 17.73 H new ATOM 0 HG3 PRO A 71 -1.735 16.188 9.975 1.00 17.73 H new ATOM 0 HD2 PRO A 71 -4.412 15.681 10.954 1.00 17.80 H new ATOM 0 HD3 PRO A 71 -4.015 15.724 9.446 1.00 17.80 H new HETATM 589 N M3L A 72 -3.114 12.723 13.128 1.00 18.54 N HETATM 590 CA M3L A 72 -3.224 11.726 14.212 1.00 18.99 C HETATM 591 CB M3L A 72 -4.288 12.101 15.239 1.00 17.72 C HETATM 592 CG M3L A 72 -3.883 13.416 15.888 1.00 20.01 C HETATM 593 CD M3L A 72 -4.569 13.607 17.242 1.00 24.26 C HETATM 594 CE M3L A 72 -4.354 15.069 17.647 1.00 27.00 C HETATM 595 NZ M3L A 72 -4.344 15.207 19.131 1.00 28.90 N HETATM 596 C M3L A 72 -3.356 10.298 13.746 1.00 19.00 C HETATM 597 O M3L A 72 -2.953 9.359 14.446 1.00 18.40 O HETATM 598 CM1 M3L A 72 -3.553 14.098 19.762 1.00 27.89 C HETATM 599 CM2 M3L A 72 -3.721 16.529 19.424 1.00 28.85 C HETATM 600 CM3 M3L A 72 -5.746 15.142 19.623 1.00 28.67 C HETATM 0 HM33 M3L A 72 -6.261 15.863 19.228 1.00 28.67 H new HETATM 0 HM32 M3L A 72 -6.138 14.290 19.373 1.00 28.67 H new HETATM 0 HM31 M3L A 72 -5.755 15.231 20.589 1.00 28.67 H new HETATM 0 HM23 M3L A 72 -2.819 16.548 19.067 1.00 28.85 H new HETATM 0 HM22 M3L A 72 -4.247 17.233 19.013 1.00 28.85 H new HETATM 0 HM21 M3L A 72 -3.691 16.667 20.384 1.00 28.85 H new HETATM 0 HM13 M3L A 72 -3.950 13.244 19.530 1.00 27.89 H new HETATM 0 HM12 M3L A 72 -2.639 14.128 19.439 1.00 27.89 H new HETATM 0 HM11 M3L A 72 -3.558 14.205 20.726 1.00 27.89 H new HETATM 0 HG3 M3L A 72 -2.920 13.437 16.006 1.00 20.01 H new HETATM 0 HG2 M3L A 72 -4.113 14.153 15.300 1.00 20.01 H new HETATM 0 HE3 M3L A 72 -3.515 15.391 17.282 1.00 27.00 H new HETATM 0 HE2 M3L A 72 -5.057 15.621 17.271 1.00 27.00 H new HETATM 0 HD3 M3L A 72 -5.515 13.403 17.180 1.00 24.26 H new HETATM 0 HD2 M3L A 72 -4.193 13.008 17.905 1.00 24.26 H new HETATM 0 HB3 M3L A 72 -5.154 12.188 14.812 1.00 17.72 H new HETATM 0 HB2 M3L A 72 -4.371 11.405 15.909 1.00 17.72 H new HETATM 0 HA M3L A 72 -2.364 11.758 14.660 1.00 18.99 H new ATOM 601 N LYS A 73 -3.875 10.206 12.534 1.00 21.60 N ATOM 602 CA LYS A 73 -4.089 8.972 11.771 1.00 22.78 C ATOM 603 C LYS A 73 -2.726 8.560 11.225 1.00 22.54 C ATOM 604 O LYS A 73 -2.323 7.413 11.275 1.00 23.60 O ATOM 605 CB LYS A 73 -5.041 9.070 10.592 1.00 25.31 C ATOM 606 CG LYS A 73 -6.150 8.053 10.425 1.00 25.07 C ATOM 607 CD LYS A 73 -5.649 6.620 10.501 1.00 27.95 C ATOM 608 CE LYS A 73 -6.765 5.649 10.858 1.00 29.65 C ATOM 609 NZ LYS A 73 -6.208 4.448 11.572 1.00 31.73 N ATOM 0 H LYS A 73 -4.131 10.903 12.101 1.00 21.60 H new ATOM 0 HA LYS A 73 -4.499 8.340 12.382 1.00 22.78 H new ATOM 0 HB2 LYS A 73 -5.456 9.946 10.629 1.00 25.31 H new ATOM 0 HB3 LYS A 73 -4.503 9.045 9.785 1.00 25.31 H new ATOM 0 HG2 LYS A 73 -6.819 8.194 11.113 1.00 25.07 H new ATOM 0 HG3 LYS A 73 -6.587 8.194 9.570 1.00 25.07 H new ATOM 0 HD2 LYS A 73 -5.261 6.367 9.649 1.00 27.95 H new ATOM 0 HD3 LYS A 73 -4.943 6.559 11.163 1.00 27.95 H new ATOM 0 HE2 LYS A 73 -7.419 6.092 11.421 1.00 29.65 H new ATOM 0 HE3 LYS A 73 -7.227 5.368 10.053 1.00 29.65 H new ATOM 0 HZ1 LYS A 73 -6.870 3.889 11.775 1.00 31.73 H new ATOM 0 HZ2 LYS A 73 -5.622 4.034 11.045 1.00 31.73 H new ATOM 0 HZ3 LYS A 73 -5.801 4.709 12.319 1.00 31.73 H new ATOM 610 N TYR A 74 -1.989 9.552 10.711 1.00 22.39 N ATOM 611 CA TYR A 74 -0.647 9.226 10.196 1.00 20.44 C ATOM 612 C TYR A 74 0.284 8.803 11.344 1.00 19.87 C ATOM 613 O TYR A 74 0.954 7.772 11.204 1.00 19.52 O ATOM 614 CB TYR A 74 -0.065 10.347 9.330 1.00 18.21 C ATOM 615 CG TYR A 74 1.057 9.862 8.427 1.00 20.18 C ATOM 616 CD1 TYR A 74 0.778 8.983 7.352 1.00 21.46 C ATOM 617 CD2 TYR A 74 2.375 10.247 8.615 1.00 20.01 C ATOM 618 CE1 TYR A 74 1.751 8.512 6.484 1.00 20.19 C ATOM 619 CE2 TYR A 74 3.363 9.798 7.748 1.00 22.88 C ATOM 620 CZ TYR A 74 3.047 8.930 6.687 1.00 21.87 C ATOM 621 OH TYR A 74 4.066 8.533 5.887 1.00 22.92 O ATOM 0 H TYR A 74 -2.227 10.376 10.651 1.00 22.39 H new ATOM 0 HA TYR A 74 -0.731 8.465 9.600 1.00 20.44 H new ATOM 0 HB2 TYR A 74 -0.771 10.731 8.786 1.00 18.21 H new ATOM 0 HB3 TYR A 74 0.268 11.055 9.903 1.00 18.21 H new ATOM 0 HD1 TYR A 74 -0.101 8.708 7.222 1.00 21.46 H new ATOM 0 HD2 TYR A 74 2.598 10.807 9.323 1.00 20.01 H new ATOM 0 HE1 TYR A 74 1.536 7.933 5.788 1.00 20.19 H new ATOM 0 HE2 TYR A 74 4.243 10.074 7.870 1.00 22.88 H new ATOM 0 HH TYR A 74 3.770 8.363 5.119 1.00 22.92 H new ATOM 622 N ILE A 75 0.364 9.601 12.419 1.00 18.79 N ATOM 623 CA ILE A 75 1.211 9.314 13.580 1.00 18.34 C ATOM 624 C ILE A 75 0.340 9.322 14.824 1.00 20.04 C ATOM 625 O ILE A 75 0.152 10.394 15.431 1.00 20.77 O ATOM 626 CB ILE A 75 2.406 10.319 13.714 1.00 16.64 C ATOM 627 CG1 ILE A 75 3.161 10.485 12.392 1.00 15.45 C ATOM 628 CG2 ILE A 75 3.351 9.951 14.877 1.00 15.00 C ATOM 629 CD1 ILE A 75 4.410 11.363 12.315 1.00 14.14 C ATOM 0 H ILE A 75 -0.080 10.334 12.492 1.00 18.79 H new ATOM 0 HA ILE A 75 1.615 8.440 13.463 1.00 18.34 H new ATOM 0 HB ILE A 75 2.022 11.183 13.932 1.00 16.64 H new ATOM 0 HG12 ILE A 75 3.417 9.598 12.095 1.00 15.45 H new ATOM 0 HG13 ILE A 75 2.528 10.830 11.743 1.00 15.45 H new ATOM 0 HG21 ILE A 75 4.074 10.596 14.924 1.00 15.00 H new ATOM 0 HG22 ILE A 75 2.856 9.959 15.711 1.00 15.00 H new ATOM 0 HG23 ILE A 75 3.718 9.066 14.728 1.00 15.00 H new ATOM 0 HD11 ILE A 75 4.757 11.354 11.409 1.00 14.14 H new ATOM 0 HD12 ILE A 75 4.182 12.272 12.565 1.00 14.14 H new ATOM 0 HD13 ILE A 75 5.084 11.021 12.922 1.00 14.14 H new ATOM 630 N PRO A 76 -0.230 8.196 15.175 1.00 21.26 N ATOM 631 CA PRO A 76 -1.087 8.089 16.371 1.00 22.12 C ATOM 632 C PRO A 76 -0.173 8.234 17.591 1.00 23.86 C ATOM 633 O PRO A 76 0.905 7.602 17.782 1.00 25.62 O ATOM 634 CB PRO A 76 -1.840 6.813 16.180 1.00 22.95 C ATOM 635 CG PRO A 76 -1.502 6.329 14.775 1.00 22.71 C ATOM 636 CD PRO A 76 -0.078 6.867 14.554 1.00 21.34 C ATOM 0 HA PRO A 76 -1.759 8.774 16.512 1.00 22.12 H new ATOM 0 HB2 PRO A 76 -1.582 6.155 16.845 1.00 22.95 H new ATOM 0 HB3 PRO A 76 -2.794 6.956 16.277 1.00 22.95 H new ATOM 0 HG2 PRO A 76 -1.534 5.362 14.711 1.00 22.71 H new ATOM 0 HG3 PRO A 76 -2.123 6.677 14.116 1.00 22.71 H new ATOM 0 HD2 PRO A 76 0.598 6.325 14.990 1.00 21.34 H new ATOM 0 HD3 PRO A 76 0.161 6.918 13.615 1.00 21.34 H new ATOM 637 N GLY A 77 -0.567 9.189 18.439 1.00 23.02 N ATOM 638 CA GLY A 77 0.150 9.560 19.630 1.00 20.96 C ATOM 639 C GLY A 77 0.801 10.918 19.485 1.00 20.46 C ATOM 640 O GLY A 77 1.502 11.383 20.423 1.00 22.39 O ATOM 0 H GLY A 77 -1.286 9.646 18.320 1.00 23.02 H new ATOM 0 HA2 GLY A 77 -0.459 9.571 20.385 1.00 20.96 H new ATOM 0 HA3 GLY A 77 0.828 8.894 19.822 1.00 20.96 H new ATOM 641 N THR A 78 0.578 11.560 18.353 1.00 19.37 N ATOM 642 CA THR A 78 1.137 12.884 18.058 1.00 16.88 C ATOM 643 C THR A 78 0.415 13.942 18.876 1.00 17.50 C ATOM 644 O THR A 78 -0.811 13.833 19.135 1.00 19.40 O ATOM 645 CB THR A 78 1.216 13.140 16.518 1.00 15.43 C ATOM 646 OG1 THR A 78 2.072 14.313 16.315 1.00 15.22 O ATOM 647 CG2 THR A 78 -0.094 13.336 15.762 1.00 12.83 C ATOM 0 H THR A 78 0.092 11.241 17.719 1.00 19.37 H new ATOM 0 HA THR A 78 2.064 12.933 18.341 1.00 16.88 H new ATOM 0 HB THR A 78 1.566 12.318 16.141 1.00 15.43 H new ATOM 0 HG1 THR A 78 2.729 14.274 16.837 1.00 15.22 H new ATOM 0 HG21 THR A 78 0.094 13.485 14.822 1.00 12.83 H new ATOM 0 HG22 THR A 78 -0.646 12.544 15.860 1.00 12.83 H new ATOM 0 HG23 THR A 78 -0.564 14.104 16.123 1.00 12.83 H new ATOM 648 N LYS A 79 1.142 14.973 19.282 1.00 16.99 N ATOM 649 CA LYS A 79 0.622 16.082 20.071 1.00 16.08 C ATOM 650 C LYS A 79 0.158 17.232 19.202 1.00 17.34 C ATOM 651 O LYS A 79 -0.529 18.107 19.777 1.00 18.90 O ATOM 652 CB LYS A 79 1.546 16.529 21.156 1.00 15.13 C ATOM 653 CG LYS A 79 2.624 17.547 21.135 1.00 12.33 C ATOM 654 CD LYS A 79 3.691 17.257 22.202 1.00 13.09 C ATOM 655 CE LYS A 79 5.065 17.777 21.911 1.00 14.08 C ATOM 656 NZ LYS A 79 5.830 18.262 23.090 1.00 14.85 N ATOM 0 H LYS A 79 1.979 15.050 19.101 1.00 16.99 H new ATOM 0 HA LYS A 79 -0.161 15.734 20.526 1.00 16.08 H new ATOM 0 HB2 LYS A 79 0.959 16.812 21.874 1.00 15.13 H new ATOM 0 HB3 LYS A 79 1.985 15.716 21.452 1.00 15.13 H new ATOM 0 HG2 LYS A 79 3.038 17.564 20.258 1.00 12.33 H new ATOM 0 HG3 LYS A 79 2.244 18.426 21.286 1.00 12.33 H new ATOM 0 HD2 LYS A 79 3.393 17.635 23.044 1.00 13.09 H new ATOM 0 HD3 LYS A 79 3.747 16.297 22.326 1.00 13.09 H new ATOM 0 HE2 LYS A 79 5.576 17.073 21.481 1.00 14.08 H new ATOM 0 HE3 LYS A 79 4.990 18.504 21.273 1.00 14.08 H new ATOM 0 HZ1 LYS A 79 6.695 18.088 22.975 1.00 14.85 H new ATOM 0 HZ2 LYS A 79 5.714 19.140 23.179 1.00 14.85 H new ATOM 0 HZ3 LYS A 79 5.540 17.849 23.823 1.00 14.85 H new ATOM 657 N MET A 80 0.507 17.224 17.928 1.00 17.13 N ATOM 658 CA MET A 80 0.121 18.233 16.904 1.00 15.97 C ATOM 659 C MET A 80 -1.412 18.199 16.853 1.00 15.57 C ATOM 660 O MET A 80 -1.969 17.183 16.430 1.00 15.52 O ATOM 661 CB MET A 80 0.740 18.002 15.539 1.00 14.09 C ATOM 662 CG MET A 80 0.122 18.789 14.422 1.00 13.56 C ATOM 663 SD MET A 80 1.256 19.017 13.029 1.00 12.50 S ATOM 664 CE MET A 80 0.148 18.826 11.643 1.00 13.22 C ATOM 0 H MET A 80 1.003 16.602 17.601 1.00 17.13 H new ATOM 0 HA MET A 80 0.461 19.106 17.155 1.00 15.97 H new ATOM 0 HB2 MET A 80 1.684 18.219 15.586 1.00 14.09 H new ATOM 0 HB3 MET A 80 0.676 17.058 15.325 1.00 14.09 H new ATOM 0 HG2 MET A 80 -0.678 18.335 14.114 1.00 13.56 H new ATOM 0 HG3 MET A 80 -0.155 19.657 14.756 1.00 13.56 H new ATOM 0 HE1 MET A 80 0.663 18.675 10.835 1.00 13.22 H new ATOM 0 HE2 MET A 80 -0.438 18.069 11.799 1.00 13.22 H new ATOM 0 HE3 MET A 80 -0.384 19.630 11.541 1.00 13.22 H new ATOM 665 N ALA A 81 -1.975 19.289 17.321 1.00 15.95 N ATOM 666 CA ALA A 81 -3.438 19.454 17.439 1.00 17.94 C ATOM 667 C ALA A 81 -4.076 20.142 16.252 1.00 18.06 C ATOM 668 O ALA A 81 -4.793 21.115 16.348 1.00 19.01 O ATOM 669 CB ALA A 81 -3.740 20.125 18.778 1.00 17.49 C ATOM 0 H ALA A 81 -1.527 19.973 17.587 1.00 15.95 H new ATOM 0 HA ALA A 81 -3.854 18.578 17.426 1.00 17.94 H new ATOM 0 HB1 ALA A 81 -4.698 20.242 18.873 1.00 17.49 H new ATOM 0 HB2 ALA A 81 -3.409 19.569 19.501 1.00 17.49 H new ATOM 0 HB3 ALA A 81 -3.304 20.991 18.812 1.00 17.49 H new ATOM 670 N PHE A 82 -3.809 19.577 15.105 1.00 19.46 N ATOM 671 CA PHE A 82 -4.257 19.975 13.771 1.00 19.07 C ATOM 672 C PHE A 82 -5.011 18.800 13.133 1.00 19.35 C ATOM 673 O PHE A 82 -4.538 17.656 13.084 1.00 20.51 O ATOM 674 CB PHE A 82 -3.084 20.490 12.932 1.00 17.69 C ATOM 675 CG PHE A 82 -3.570 20.947 11.573 1.00 15.63 C ATOM 676 CD1 PHE A 82 -3.410 20.094 10.481 1.00 16.18 C ATOM 677 CD2 PHE A 82 -4.223 22.133 11.406 1.00 14.60 C ATOM 678 CE1 PHE A 82 -3.872 20.441 9.252 1.00 14.55 C ATOM 679 CE2 PHE A 82 -4.678 22.565 10.164 1.00 13.84 C ATOM 680 CZ PHE A 82 -4.479 21.687 9.116 1.00 15.87 C ATOM 0 H PHE A 82 -3.310 18.877 15.069 1.00 19.46 H new ATOM 0 HA PHE A 82 -4.875 20.721 13.826 1.00 19.07 H new ATOM 0 HB2 PHE A 82 -2.649 21.225 13.391 1.00 17.69 H new ATOM 0 HB3 PHE A 82 -2.422 19.789 12.827 1.00 17.69 H new ATOM 0 HD1 PHE A 82 -2.981 19.277 10.596 1.00 16.18 H new ATOM 0 HD2 PHE A 82 -4.369 22.672 12.149 1.00 14.60 H new ATOM 0 HE1 PHE A 82 -3.786 19.866 8.526 1.00 14.55 H new ATOM 0 HE2 PHE A 82 -5.089 23.391 10.047 1.00 13.84 H new ATOM 0 HZ PHE A 82 -4.767 21.943 8.270 1.00 15.87 H new ATOM 681 N GLY A 83 -6.224 19.083 12.695 1.00 19.37 N ATOM 682 CA GLY A 83 -7.206 18.216 12.122 1.00 17.52 C ATOM 683 C GLY A 83 -6.988 17.805 10.714 1.00 17.96 C ATOM 684 O GLY A 83 -7.625 16.824 10.313 1.00 20.77 O ATOM 0 H GLY A 83 -6.518 19.890 12.736 1.00 19.37 H new ATOM 0 HA2 GLY A 83 -7.258 17.415 12.667 1.00 17.52 H new ATOM 0 HA3 GLY A 83 -8.069 18.655 12.180 1.00 17.52 H new ATOM 685 N GLY A 84 -6.182 18.492 9.953 1.00 18.68 N ATOM 686 CA GLY A 84 -5.871 18.106 8.597 1.00 19.49 C ATOM 687 C GLY A 84 -6.421 18.942 7.477 1.00 20.26 C ATOM 688 O GLY A 84 -7.442 19.633 7.580 1.00 23.21 O ATOM 0 H GLY A 84 -5.788 19.212 10.209 1.00 18.68 H new ATOM 0 HA2 GLY A 84 -4.905 18.090 8.508 1.00 19.49 H new ATOM 0 HA3 GLY A 84 -6.183 17.197 8.469 1.00 19.49 H new ATOM 689 N LEU A 85 -5.760 18.869 6.350 1.00 18.76 N ATOM 690 CA LEU A 85 -6.115 19.553 5.132 1.00 18.08 C ATOM 691 C LEU A 85 -6.725 18.489 4.217 1.00 19.62 C ATOM 692 O LEU A 85 -6.031 17.697 3.547 1.00 19.13 O ATOM 693 CB LEU A 85 -4.898 20.326 4.660 1.00 16.89 C ATOM 694 CG LEU A 85 -4.763 21.718 5.251 1.00 17.38 C ATOM 695 CD1 LEU A 85 -3.368 22.264 4.968 1.00 17.82 C ATOM 696 CD2 LEU A 85 -5.842 22.629 4.655 1.00 18.60 C ATOM 0 H LEU A 85 -5.050 18.391 6.267 1.00 18.76 H new ATOM 0 HA LEU A 85 -6.794 20.243 5.199 1.00 18.08 H new ATOM 0 HB2 LEU A 85 -4.102 19.817 4.878 1.00 16.89 H new ATOM 0 HB3 LEU A 85 -4.932 20.400 3.693 1.00 16.89 H new ATOM 0 HG LEU A 85 -4.885 21.682 6.213 1.00 17.38 H new ATOM 0 HD11 LEU A 85 -3.285 23.153 5.347 1.00 17.82 H new ATOM 0 HD12 LEU A 85 -2.705 21.680 5.367 1.00 17.82 H new ATOM 0 HD13 LEU A 85 -3.225 22.307 4.010 1.00 17.82 H new ATOM 0 HD21 LEU A 85 -5.758 23.519 5.031 1.00 18.60 H new ATOM 0 HD22 LEU A 85 -5.733 22.673 3.692 1.00 18.60 H new ATOM 0 HD23 LEU A 85 -6.719 22.272 4.864 1.00 18.60 H new ATOM 697 N LYS A 86 -8.049 18.557 4.245 1.00 21.36 N ATOM 698 CA LYS A 86 -8.961 17.697 3.486 1.00 23.06 C ATOM 699 C LYS A 86 -8.741 17.747 1.961 1.00 21.88 C ATOM 700 O LYS A 86 -8.552 16.658 1.374 1.00 21.12 O ATOM 701 CB LYS A 86 -10.427 17.883 3.819 1.00 24.41 C ATOM 702 CG LYS A 86 -10.815 17.840 5.317 1.00 25.82 C ATOM 703 CD LYS A 86 -12.243 18.405 5.498 1.00 26.48 C ATOM 704 CE LYS A 86 -12.262 19.915 5.711 1.00 28.93 C ATOM 705 NZ LYS A 86 -13.281 20.601 4.852 1.00 27.26 N ATOM 0 H LYS A 86 -8.465 19.133 4.730 1.00 21.36 H new ATOM 0 HA LYS A 86 -8.718 16.808 3.787 1.00 23.06 H new ATOM 0 HB2 LYS A 86 -10.713 18.736 3.457 1.00 24.41 H new ATOM 0 HB3 LYS A 86 -10.931 17.196 3.356 1.00 24.41 H new ATOM 0 HG2 LYS A 86 -10.774 16.928 5.645 1.00 25.82 H new ATOM 0 HG3 LYS A 86 -10.183 18.359 5.839 1.00 25.82 H new ATOM 0 HD2 LYS A 86 -12.774 18.187 4.716 1.00 26.48 H new ATOM 0 HD3 LYS A 86 -12.664 17.971 6.256 1.00 26.48 H new ATOM 0 HE2 LYS A 86 -12.448 20.105 6.644 1.00 28.93 H new ATOM 0 HE3 LYS A 86 -11.383 20.277 5.518 1.00 28.93 H new ATOM 0 HZ1 LYS A 86 -13.259 21.477 5.007 1.00 27.26 H new ATOM 0 HZ2 LYS A 86 -13.099 20.447 3.995 1.00 27.26 H new ATOM 0 HZ3 LYS A 86 -14.091 20.287 5.044 1.00 27.26 H new ATOM 706 N LYS A 87 -8.723 18.917 1.366 1.00 20.73 N ATOM 707 CA LYS A 87 -8.553 19.115 -0.070 1.00 19.25 C ATOM 708 C LYS A 87 -7.166 18.995 -0.587 1.00 18.74 C ATOM 709 O LYS A 87 -6.250 19.671 -0.110 1.00 20.21 O ATOM 710 CB LYS A 87 -9.208 20.434 -0.496 1.00 19.67 C ATOM 711 CG LYS A 87 -10.667 20.032 -0.781 1.00 24.15 C ATOM 712 CD LYS A 87 -11.707 21.038 -0.403 1.00 26.73 C ATOM 713 CE LYS A 87 -12.623 21.301 -1.620 1.00 27.87 C ATOM 714 NZ LYS A 87 -12.097 22.624 -2.170 1.00 32.09 N ATOM 0 H LYS A 87 -8.813 19.655 1.798 1.00 20.73 H new ATOM 0 HA LYS A 87 -9.007 18.366 -0.486 1.00 19.25 H new ATOM 0 HB2 LYS A 87 -9.152 21.104 0.204 1.00 19.67 H new ATOM 0 HB3 LYS A 87 -8.780 20.808 -1.282 1.00 19.67 H new ATOM 0 HG2 LYS A 87 -10.753 19.844 -1.729 1.00 24.15 H new ATOM 0 HG3 LYS A 87 -10.855 19.205 -0.309 1.00 24.15 H new ATOM 0 HD2 LYS A 87 -12.231 20.713 0.346 1.00 26.73 H new ATOM 0 HD3 LYS A 87 -11.286 21.863 -0.117 1.00 26.73 H new ATOM 0 HE2 LYS A 87 -12.561 20.590 -2.276 1.00 27.87 H new ATOM 0 HE3 LYS A 87 -13.555 21.366 -1.360 1.00 27.87 H new ATOM 0 HZ1 LYS A 87 -12.572 22.859 -2.885 1.00 32.09 H new ATOM 0 HZ2 LYS A 87 -12.169 23.255 -1.546 1.00 32.09 H new ATOM 0 HZ3 LYS A 87 -11.242 22.531 -2.400 1.00 32.09 H new ATOM 715 N GLU A 88 -6.946 18.086 -1.527 1.00 17.83 N ATOM 716 CA GLU A 88 -5.613 17.866 -2.098 1.00 18.08 C ATOM 717 C GLU A 88 -5.022 19.169 -2.625 1.00 18.73 C ATOM 718 O GLU A 88 -3.862 19.539 -2.409 1.00 18.90 O ATOM 719 CB GLU A 88 -5.733 16.856 -3.195 1.00 19.30 C ATOM 720 CG GLU A 88 -4.577 16.418 -4.032 1.00 20.85 C ATOM 721 CD GLU A 88 -4.871 15.745 -5.359 1.00 20.45 C ATOM 722 OE1 GLU A 88 -5.804 15.031 -5.657 1.00 18.75 O ATOM 723 OE2 GLU A 88 -3.909 16.051 -6.092 1.00 20.38 O ATOM 0 H GLU A 88 -7.559 17.579 -1.854 1.00 17.83 H new ATOM 0 HA GLU A 88 -5.013 17.537 -1.410 1.00 18.08 H new ATOM 0 HB2 GLU A 88 -6.099 16.054 -2.791 1.00 19.30 H new ATOM 0 HB3 GLU A 88 -6.403 17.195 -3.809 1.00 19.30 H new ATOM 0 HG2 GLU A 88 -4.027 17.197 -4.210 1.00 20.85 H new ATOM 0 HG3 GLU A 88 -4.041 15.808 -3.502 1.00 20.85 H new ATOM 724 N LYS A 89 -5.876 19.927 -3.273 1.00 19.42 N ATOM 725 CA LYS A 89 -5.476 21.218 -3.861 1.00 21.91 C ATOM 726 C LYS A 89 -4.854 22.078 -2.775 1.00 20.75 C ATOM 727 O LYS A 89 -3.773 22.667 -3.012 1.00 20.67 O ATOM 728 CB LYS A 89 -6.452 21.817 -4.818 1.00 23.77 C ATOM 729 CG LYS A 89 -7.620 22.706 -4.436 1.00 26.34 C ATOM 730 CD LYS A 89 -8.051 23.595 -5.637 1.00 28.49 C ATOM 731 CE LYS A 89 -9.335 24.358 -5.261 1.00 29.64 C ATOM 732 NZ LYS A 89 -9.436 25.630 -6.067 1.00 29.91 N ATOM 0 H LYS A 89 -6.703 19.724 -3.393 1.00 19.42 H new ATOM 0 HA LYS A 89 -4.767 21.092 -4.511 1.00 21.91 H new ATOM 0 HB2 LYS A 89 -5.924 22.330 -5.449 1.00 23.77 H new ATOM 0 HB3 LYS A 89 -6.835 21.072 -5.308 1.00 23.77 H new ATOM 0 HG2 LYS A 89 -8.368 22.159 -4.148 1.00 26.34 H new ATOM 0 HG3 LYS A 89 -7.373 23.267 -3.685 1.00 26.34 H new ATOM 0 HD2 LYS A 89 -7.344 24.220 -5.862 1.00 28.49 H new ATOM 0 HD3 LYS A 89 -8.205 23.046 -6.422 1.00 28.49 H new ATOM 0 HE2 LYS A 89 -10.111 23.800 -5.425 1.00 29.64 H new ATOM 0 HE3 LYS A 89 -9.331 24.566 -4.314 1.00 29.64 H new ATOM 0 HZ1 LYS A 89 -10.180 26.065 -5.844 1.00 29.91 H new ATOM 0 HZ2 LYS A 89 -8.730 26.145 -5.899 1.00 29.91 H new ATOM 0 HZ3 LYS A 89 -9.458 25.431 -6.934 1.00 29.91 H new ATOM 733 N ASP A 90 -5.469 22.123 -1.605 1.00 20.23 N ATOM 734 CA ASP A 90 -4.919 22.905 -0.484 1.00 19.57 C ATOM 735 C ASP A 90 -3.539 22.341 -0.095 1.00 17.96 C ATOM 736 O ASP A 90 -2.624 23.115 0.159 1.00 17.79 O ATOM 737 CB ASP A 90 -5.800 22.936 0.768 1.00 19.58 C ATOM 738 CG ASP A 90 -7.056 23.754 0.524 1.00 20.32 C ATOM 739 OD1 ASP A 90 -8.093 23.362 1.083 1.00 19.43 O ATOM 740 OD2 ASP A 90 -6.966 24.733 -0.247 1.00 20.64 O ATOM 0 H ASP A 90 -6.204 21.713 -1.429 1.00 20.23 H new ATOM 0 HA ASP A 90 -4.864 23.818 -0.806 1.00 19.57 H new ATOM 0 HB2 ASP A 90 -6.042 22.031 1.021 1.00 19.58 H new ATOM 0 HB3 ASP A 90 -5.302 23.314 1.510 1.00 19.58 H new ATOM 741 N ARG A 91 -3.501 21.015 -0.026 1.00 17.43 N ATOM 742 CA ARG A 91 -2.253 20.358 0.365 1.00 14.98 C ATOM 743 C ARG A 91 -1.174 20.601 -0.664 1.00 13.58 C ATOM 744 O ARG A 91 -0.012 20.783 -0.228 1.00 13.04 O ATOM 745 CB ARG A 91 -2.378 18.918 0.781 1.00 14.07 C ATOM 746 CG ARG A 91 -3.371 18.586 1.867 1.00 13.55 C ATOM 747 CD ARG A 91 -3.329 17.164 2.259 1.00 12.55 C ATOM 748 NE ARG A 91 -3.471 16.188 1.242 1.00 10.28 N ATOM 749 CZ ARG A 91 -4.642 15.659 0.883 1.00 11.99 C ATOM 750 NH1 ARG A 91 -4.742 14.779 -0.096 1.00 13.22 N ATOM 751 NH2 ARG A 91 -5.759 16.051 1.470 1.00 12.10 N ATOM 0 H ARG A 91 -4.161 20.490 -0.195 1.00 17.43 H new ATOM 0 HA ARG A 91 -1.980 20.786 1.192 1.00 14.98 H new ATOM 0 HB2 ARG A 91 -2.611 18.399 -0.005 1.00 14.07 H new ATOM 0 HB3 ARG A 91 -1.504 18.615 1.073 1.00 14.07 H new ATOM 0 HG2 ARG A 91 -3.191 19.138 2.644 1.00 13.55 H new ATOM 0 HG3 ARG A 91 -4.265 18.808 1.562 1.00 13.55 H new ATOM 0 HD2 ARG A 91 -2.484 17.005 2.708 1.00 12.55 H new ATOM 0 HD3 ARG A 91 -4.030 17.015 2.913 1.00 12.55 H new ATOM 0 HE ARG A 91 -2.763 15.922 0.833 1.00 10.28 H new ATOM 0 HH11 ARG A 91 -4.039 14.530 -0.524 1.00 13.22 H new ATOM 0 HH12 ARG A 91 -5.510 14.455 -0.306 1.00 13.22 H new ATOM 0 HH21 ARG A 91 -5.733 16.650 2.087 1.00 12.10 H new ATOM 0 HH22 ARG A 91 -6.512 15.707 1.235 1.00 12.10 H new ATOM 752 N ASN A 92 -1.524 20.622 -1.952 1.00 13.22 N ATOM 753 CA ASN A 92 -0.470 20.814 -2.953 1.00 12.48 C ATOM 754 C ASN A 92 0.152 22.188 -2.818 1.00 12.18 C ATOM 755 O ASN A 92 1.374 22.381 -2.938 1.00 12.22 O ATOM 756 CB ASN A 92 -0.949 20.551 -4.394 1.00 17.29 C ATOM 757 CG ASN A 92 -1.249 19.086 -4.639 1.00 19.52 C ATOM 758 OD1 ASN A 92 -0.663 18.167 -4.076 1.00 17.81 O ATOM 759 ND2 ASN A 92 -2.279 18.895 -5.508 1.00 21.97 N ATOM 0 H ASN A 92 -2.323 20.532 -2.257 1.00 13.22 H new ATOM 0 HA ASN A 92 0.211 20.147 -2.773 1.00 12.48 H new ATOM 0 HB2 ASN A 92 -1.745 21.076 -4.569 1.00 17.29 H new ATOM 0 HB3 ASN A 92 -0.269 20.849 -5.019 1.00 17.29 H new ATOM 0 HD21 ASN A 92 -2.549 18.098 -5.686 1.00 21.97 H new ATOM 0 HD22 ASN A 92 -2.660 19.571 -5.879 1.00 21.97 H new ATOM 760 N ASP A 93 -0.755 23.148 -2.661 1.00 11.16 N ATOM 761 CA ASP A 93 -0.349 24.555 -2.500 1.00 10.48 C ATOM 762 C ASP A 93 0.651 24.715 -1.357 1.00 10.53 C ATOM 763 O ASP A 93 1.723 25.305 -1.574 1.00 9.24 O ATOM 764 CB ASP A 93 -1.581 25.428 -2.396 1.00 11.91 C ATOM 765 CG ASP A 93 -2.377 25.478 -3.684 1.00 18.16 C ATOM 766 OD1 ASP A 93 -1.917 25.042 -4.783 1.00 20.51 O ATOM 767 OD2 ASP A 93 -3.531 26.006 -3.614 1.00 19.20 O ATOM 0 H ASP A 93 -1.604 23.014 -2.644 1.00 11.16 H new ATOM 0 HA ASP A 93 0.133 24.858 -3.285 1.00 10.48 H new ATOM 0 HB2 ASP A 93 -2.148 25.095 -1.683 1.00 11.91 H new ATOM 0 HB3 ASP A 93 -1.315 26.328 -2.150 1.00 11.91 H new ATOM 768 N LEU A 94 0.211 24.265 -0.181 1.00 12.37 N ATOM 769 CA LEU A 94 0.984 24.339 1.075 1.00 12.89 C ATOM 770 C LEU A 94 2.308 23.610 0.947 1.00 13.21 C ATOM 771 O LEU A 94 3.313 24.210 1.355 1.00 13.72 O ATOM 772 CB LEU A 94 0.157 24.004 2.288 1.00 11.25 C ATOM 773 CG LEU A 94 0.919 24.112 3.608 1.00 16.86 C ATOM 774 CD1 LEU A 94 1.011 25.527 4.165 1.00 15.82 C ATOM 775 CD2 LEU A 94 0.255 23.210 4.647 1.00 17.87 C ATOM 0 H LEU A 94 -0.561 23.899 -0.083 1.00 12.37 H new ATOM 0 HA LEU A 94 1.229 25.264 1.234 1.00 12.89 H new ATOM 0 HB2 LEU A 94 -0.610 24.597 2.319 1.00 11.25 H new ATOM 0 HB3 LEU A 94 -0.185 23.101 2.196 1.00 11.25 H new ATOM 0 HG LEU A 94 1.829 23.833 3.419 1.00 16.86 H new ATOM 0 HD11 LEU A 94 1.506 25.515 4.999 1.00 15.82 H new ATOM 0 HD12 LEU A 94 1.468 26.097 3.527 1.00 15.82 H new ATOM 0 HD13 LEU A 94 0.118 25.871 4.324 1.00 15.82 H new ATOM 0 HD21 LEU A 94 0.736 23.275 5.487 1.00 17.87 H new ATOM 0 HD22 LEU A 94 -0.664 23.490 4.778 1.00 17.87 H new ATOM 0 HD23 LEU A 94 0.272 22.291 4.336 1.00 17.87 H new ATOM 776 N ILE A 95 2.325 22.408 0.398 1.00 14.01 N ATOM 777 CA ILE A 95 3.604 21.704 0.183 1.00 15.63 C ATOM 778 C ILE A 95 4.464 22.365 -0.896 1.00 17.31 C ATOM 779 O ILE A 95 5.685 22.151 -0.922 1.00 18.39 O ATOM 780 CB ILE A 95 3.372 20.163 -0.038 1.00 15.27 C ATOM 781 CG1 ILE A 95 2.733 19.546 1.211 1.00 12.24 C ATOM 782 CG2 ILE A 95 4.691 19.429 -0.421 1.00 15.44 C ATOM 783 CD1 ILE A 95 2.088 18.163 1.049 1.00 11.07 C ATOM 0 H ILE A 95 1.626 21.978 0.142 1.00 14.01 H new ATOM 0 HA ILE A 95 4.128 21.785 0.995 1.00 15.63 H new ATOM 0 HB ILE A 95 2.764 20.052 -0.785 1.00 15.27 H new ATOM 0 HG12 ILE A 95 3.414 19.483 1.899 1.00 12.24 H new ATOM 0 HG13 ILE A 95 2.056 20.159 1.538 1.00 12.24 H new ATOM 0 HG21 ILE A 95 4.511 18.485 -0.549 1.00 15.44 H new ATOM 0 HG22 ILE A 95 5.044 19.805 -1.243 1.00 15.44 H new ATOM 0 HG23 ILE A 95 5.341 19.540 0.290 1.00 15.44 H new ATOM 0 HD11 ILE A 95 1.719 17.876 1.899 1.00 11.07 H new ATOM 0 HD12 ILE A 95 1.379 18.212 0.389 1.00 11.07 H new ATOM 0 HD13 ILE A 95 2.758 17.526 0.756 1.00 11.07 H new ATOM 784 N THR A 96 3.930 23.129 -1.846 1.00 17.82 N ATOM 785 CA THR A 96 4.692 23.810 -2.892 1.00 17.19 C ATOM 786 C THR A 96 5.469 24.903 -2.163 1.00 18.01 C ATOM 787 O THR A 96 6.696 24.959 -2.274 1.00 20.75 O ATOM 788 CB THR A 96 3.815 24.466 -4.041 1.00 17.71 C ATOM 789 OG1 THR A 96 2.987 23.393 -4.560 1.00 18.81 O ATOM 790 CG2 THR A 96 4.577 25.205 -5.135 1.00 14.86 C ATOM 0 H THR A 96 3.084 23.270 -1.902 1.00 17.82 H new ATOM 0 HA THR A 96 5.245 23.159 -3.352 1.00 17.19 H new ATOM 0 HB THR A 96 3.293 25.189 -3.660 1.00 17.71 H new ATOM 0 HG1 THR A 96 2.373 23.223 -4.013 1.00 18.81 H new ATOM 0 HG21 THR A 96 3.949 25.564 -5.781 1.00 14.86 H new ATOM 0 HG22 THR A 96 5.086 25.931 -4.741 1.00 14.86 H new ATOM 0 HG23 THR A 96 5.182 24.591 -5.580 1.00 14.86 H new ATOM 791 N TYR A 97 4.752 25.713 -1.420 1.00 17.23 N ATOM 792 CA TYR A 97 5.411 26.772 -0.636 1.00 17.98 C ATOM 793 C TYR A 97 6.420 26.223 0.363 1.00 18.53 C ATOM 794 O TYR A 97 7.534 26.829 0.518 1.00 18.68 O ATOM 795 CB TYR A 97 4.293 27.582 0.073 1.00 19.10 C ATOM 796 CG TYR A 97 4.839 28.714 0.918 1.00 21.18 C ATOM 797 CD1 TYR A 97 5.327 29.907 0.381 1.00 20.91 C ATOM 798 CD2 TYR A 97 4.911 28.521 2.316 1.00 19.58 C ATOM 799 CE1 TYR A 97 5.875 30.881 1.230 1.00 21.20 C ATOM 800 CE2 TYR A 97 5.480 29.454 3.121 1.00 18.52 C ATOM 801 CZ TYR A 97 5.936 30.648 2.582 1.00 20.41 C ATOM 802 OH TYR A 97 6.429 31.553 3.481 1.00 24.43 O ATOM 0 H TYR A 97 3.896 25.681 -1.345 1.00 17.23 H new ATOM 0 HA TYR A 97 5.926 27.341 -1.229 1.00 17.98 H new ATOM 0 HB2 TYR A 97 3.688 27.943 -0.594 1.00 19.10 H new ATOM 0 HB3 TYR A 97 3.773 26.986 0.634 1.00 19.10 H new ATOM 0 HD1 TYR A 97 5.289 30.056 -0.536 1.00 20.91 H new ATOM 0 HD2 TYR A 97 4.564 27.744 2.690 1.00 19.58 H new ATOM 0 HE1 TYR A 97 6.195 31.680 0.879 1.00 21.20 H new ATOM 0 HE2 TYR A 97 5.564 29.293 4.033 1.00 18.52 H new ATOM 0 HH TYR A 97 6.728 31.147 4.153 1.00 24.43 H new ATOM 803 N LEU A 98 6.091 25.161 1.100 1.00 18.75 N ATOM 804 CA LEU A 98 7.038 24.636 2.130 1.00 19.27 C ATOM 805 C LEU A 98 8.370 24.197 1.539 1.00 19.55 C ATOM 806 O LEU A 98 9.438 24.494 2.118 1.00 15.42 O ATOM 807 CB LEU A 98 6.337 23.737 3.102 1.00 20.33 C ATOM 808 CG LEU A 98 5.744 24.292 4.412 1.00 21.35 C ATOM 809 CD1 LEU A 98 5.323 23.111 5.302 1.00 20.36 C ATOM 810 CD2 LEU A 98 6.646 25.213 5.215 1.00 17.72 C ATOM 0 H LEU A 98 5.349 24.731 1.034 1.00 18.75 H new ATOM 0 HA LEU A 98 7.341 25.356 2.705 1.00 19.27 H new ATOM 0 HB2 LEU A 98 5.612 23.309 2.621 1.00 20.33 H new ATOM 0 HB3 LEU A 98 6.965 23.040 3.348 1.00 20.33 H new ATOM 0 HG LEU A 98 4.996 24.846 4.139 1.00 21.35 H new ATOM 0 HD11 LEU A 98 4.948 23.448 6.131 1.00 20.36 H new ATOM 0 HD12 LEU A 98 4.658 22.578 4.839 1.00 20.36 H new ATOM 0 HD13 LEU A 98 6.098 22.561 5.498 1.00 20.36 H new ATOM 0 HD21 LEU A 98 6.181 25.505 6.015 1.00 17.72 H new ATOM 0 HD22 LEU A 98 7.453 24.737 5.466 1.00 17.72 H new ATOM 0 HD23 LEU A 98 6.880 25.986 4.678 1.00 17.72 H new ATOM 811 N LYS A 99 8.290 23.557 0.394 1.00 21.38 N ATOM 812 CA LYS A 99 9.358 23.083 -0.479 1.00 23.29 C ATOM 813 C LYS A 99 10.291 24.233 -0.891 1.00 23.27 C ATOM 814 O LYS A 99 11.521 24.054 -0.938 1.00 22.97 O ATOM 815 CB LYS A 99 8.832 22.412 -1.747 1.00 25.69 C ATOM 816 CG LYS A 99 9.701 22.074 -2.890 1.00 29.89 C ATOM 817 CD LYS A 99 9.634 22.642 -4.286 1.00 29.26 C ATOM 818 CE LYS A 99 8.420 23.210 -4.896 1.00 28.15 C ATOM 819 NZ LYS A 99 7.625 22.207 -5.667 1.00 28.93 N ATOM 0 H LYS A 99 7.520 23.363 0.064 1.00 21.38 H new ATOM 0 HA LYS A 99 9.846 22.424 0.040 1.00 23.29 H new ATOM 0 HB2 LYS A 99 8.409 21.585 -1.467 1.00 25.69 H new ATOM 0 HB3 LYS A 99 8.131 22.986 -2.093 1.00 25.69 H new ATOM 0 HG2 LYS A 99 10.605 22.248 -2.585 1.00 29.89 H new ATOM 0 HG3 LYS A 99 9.619 21.114 -3.000 1.00 29.89 H new ATOM 0 HD2 LYS A 99 10.306 23.340 -4.325 1.00 29.26 H new ATOM 0 HD3 LYS A 99 9.927 21.933 -4.879 1.00 29.26 H new ATOM 0 HE2 LYS A 99 7.862 23.590 -4.199 1.00 28.15 H new ATOM 0 HE3 LYS A 99 8.672 23.938 -5.486 1.00 28.15 H new ATOM 0 HZ1 LYS A 99 7.452 22.526 -6.480 1.00 28.93 H new ATOM 0 HZ2 LYS A 99 8.089 21.451 -5.738 1.00 28.93 H new ATOM 0 HZ3 LYS A 99 6.859 22.046 -5.243 1.00 28.93 H new ATOM 820 N LYS A 100 9.753 25.403 -1.239 1.00 23.29 N ATOM 821 CA LYS A 100 10.712 26.451 -1.580 1.00 24.94 C ATOM 822 C LYS A 100 11.076 27.206 -0.300 1.00 26.06 C ATOM 823 O LYS A 100 12.217 27.715 -0.215 1.00 27.28 O ATOM 824 CB LYS A 100 10.273 27.457 -2.602 1.00 29.51 C ATOM 825 CG LYS A 100 9.218 28.462 -2.199 1.00 32.87 C ATOM 826 CD LYS A 100 9.517 29.907 -2.633 1.00 35.24 C ATOM 827 CE LYS A 100 8.232 30.599 -3.060 1.00 37.59 C ATOM 828 NZ LYS A 100 7.676 31.577 -2.088 1.00 38.72 N ATOM 0 H LYS A 100 8.917 25.600 -1.282 1.00 23.29 H new ATOM 0 HA LYS A 100 11.457 25.983 -1.987 1.00 24.94 H new ATOM 0 HB2 LYS A 100 11.057 27.949 -2.891 1.00 29.51 H new ATOM 0 HB3 LYS A 100 9.942 26.972 -3.374 1.00 29.51 H new ATOM 0 HG2 LYS A 100 8.367 28.191 -2.579 1.00 32.87 H new ATOM 0 HG3 LYS A 100 9.118 28.440 -1.234 1.00 32.87 H new ATOM 0 HD2 LYS A 100 9.928 30.394 -1.901 1.00 35.24 H new ATOM 0 HD3 LYS A 100 10.152 29.908 -3.366 1.00 35.24 H new ATOM 0 HE2 LYS A 100 8.394 31.058 -3.899 1.00 37.59 H new ATOM 0 HE3 LYS A 100 7.560 29.921 -3.232 1.00 37.59 H new ATOM 0 HZ1 LYS A 100 6.929 31.932 -2.418 1.00 38.72 H new ATOM 0 HZ2 LYS A 100 7.494 31.163 -1.321 1.00 38.72 H new ATOM 0 HZ3 LYS A 100 8.271 32.223 -1.943 1.00 38.72 H new ATOM 829 N ALA A 101 10.116 27.318 0.629 1.00 24.41 N ATOM 830 CA ALA A 101 10.408 28.107 1.840 1.00 23.70 C ATOM 831 C ALA A 101 11.267 27.464 2.905 1.00 22.94 C ATOM 832 O ALA A 101 12.084 28.208 3.523 1.00 22.28 O ATOM 833 CB ALA A 101 9.157 28.797 2.323 1.00 21.97 C ATOM 0 H ALA A 101 9.332 26.968 0.586 1.00 24.41 H new ATOM 0 HA ALA A 101 11.035 28.793 1.562 1.00 23.70 H new ATOM 0 HB1 ALA A 101 9.359 29.313 3.119 1.00 21.97 H new ATOM 0 HB2 ALA A 101 8.826 29.389 1.630 1.00 21.97 H new ATOM 0 HB3 ALA A 101 8.481 28.133 2.531 1.00 21.97 H new ATOM 834 N CYS A 102 11.227 26.170 3.124 1.00 22.28 N ATOM 835 CA CYS A 102 12.005 25.488 4.154 1.00 22.60 C ATOM 836 C CYS A 102 13.408 25.073 3.744 1.00 20.64 C ATOM 837 O CYS A 102 14.005 24.304 4.518 1.00 21.06 O ATOM 838 CB CYS A 102 11.264 24.185 4.609 1.00 23.76 C ATOM 839 SG CYS A 102 9.698 24.449 5.446 1.00 27.66 S ATOM 0 H CYS A 102 10.731 25.637 2.666 1.00 22.28 H new ATOM 0 HA CYS A 102 12.090 26.146 4.861 1.00 22.60 H new ATOM 0 HB2 CYS A 102 11.108 23.630 3.829 1.00 23.76 H new ATOM 0 HB3 CYS A 102 11.850 23.686 5.200 1.00 23.76 H new ATOM 0 HG CYS A 102 9.221 23.390 5.746 1.00 27.66 H new ATOM 840 N GLU A 103 13.901 25.457 2.628 1.00 20.43 N ATOM 841 CA GLU A 103 15.179 25.056 2.091 1.00 21.26 C ATOM 842 C GLU A 103 16.334 26.000 2.322 1.00 19.55 C ATOM 843 O GLU A 103 17.452 25.435 2.327 1.00 17.94 O ATOM 844 CB GLU A 103 15.069 25.004 0.538 1.00 28.69 C ATOM 845 CG GLU A 103 16.059 24.143 -0.234 1.00 37.27 C ATOM 846 CD GLU A 103 16.287 22.796 0.421 1.00 42.81 C ATOM 847 OE1 GLU A 103 17.171 22.622 1.254 1.00 47.35 O ATOM 848 OE2 GLU A 103 15.430 21.946 0.108 1.00 45.82 O ATOM 849 OXT GLU A 103 16.042 27.199 2.339 1.00 18.58 O ATOM 0 H GLU A 103 13.482 26.000 2.109 1.00 20.43 H new ATOM 0 HA GLU A 103 15.363 24.219 2.545 1.00 21.26 H new ATOM 0 HB2 GLU A 103 14.176 24.697 0.316 1.00 28.69 H new ATOM 0 HB3 GLU A 103 15.147 25.912 0.207 1.00 28.69 H new ATOM 0 HG2 GLU A 103 15.732 24.009 -1.137 1.00 37.27 H new ATOM 0 HG3 GLU A 103 16.905 24.612 -0.305 1.00 37.27 H new TER 850 GLU A 103 HETATM 851 S SO4 A 105 2.444 31.002 -8.001 1.00 26.13 S HETATM 852 O1 SO4 A 105 2.914 31.447 -6.694 1.00 27.81 O HETATM 853 O2 SO4 A 105 0.967 31.131 -8.165 1.00 28.76 O HETATM 854 O3 SO4 A 105 3.040 31.858 -9.124 1.00 28.38 O HETATM 855 O4 SO4 A 105 2.900 29.599 -8.224 1.00 27.36 O HETATM 856 FE HEM A 104 2.647 20.865 13.146 1.00 12.54 FE HETATM 857 CHA HEM A 104 4.937 18.671 14.221 1.00 11.43 C HETATM 858 CHB HEM A 104 3.883 20.545 9.902 1.00 9.61 C HETATM 859 CHC HEM A 104 0.153 22.769 12.007 1.00 13.48 C HETATM 860 CHD HEM A 104 1.911 21.738 16.400 1.00 10.36 C HETATM 861 NA HEM A 104 4.134 19.831 12.277 1.00 11.94 N HETATM 862 C1A HEM A 104 4.929 18.861 12.861 1.00 11.59 C HETATM 863 C2A HEM A 104 5.693 18.178 11.834 1.00 9.61 C HETATM 864 C3A HEM A 104 5.409 18.740 10.661 1.00 10.16 C HETATM 865 C4A HEM A 104 4.399 19.753 10.878 1.00 10.97 C HETATM 866 CMA HEM A 104 5.926 18.419 9.260 1.00 9.47 C HETATM 867 CAA HEM A 104 6.688 17.040 12.128 1.00 8.23 C HETATM 868 CBA HEM A 104 7.948 17.543 12.761 1.00 9.76 C HETATM 869 CGA HEM A 104 9.220 16.806 12.602 1.00 11.90 C HETATM 870 O1A HEM A 104 10.303 17.482 12.637 1.00 12.82 O HETATM 871 O2A HEM A 104 9.101 15.557 12.469 1.00 15.07 O HETATM 872 NB HEM A 104 2.106 21.482 11.322 1.00 10.97 N HETATM 873 C1B HEM A 104 2.797 21.340 10.124 1.00 10.56 C HETATM 874 C2B HEM A 104 2.124 22.145 9.107 1.00 11.65 C HETATM 875 C3B HEM A 104 1.097 22.756 9.674 1.00 11.38 C HETATM 876 C4B HEM A 104 1.069 22.346 11.057 1.00 12.02 C HETATM 877 CMB HEM A 104 2.586 22.191 7.635 1.00 13.10 C HETATM 878 CAB HEM A 104 -0.010 23.671 9.100 1.00 11.11 C HETATM 879 CBB HEM A 104 -0.916 22.920 8.104 1.00 13.64 C HETATM 880 NC HEM A 104 1.309 22.015 14.016 1.00 9.49 N HETATM 881 C1C HEM A 104 0.325 22.740 13.383 1.00 11.50 C HETATM 882 C2C HEM A 104 -0.448 23.501 14.314 1.00 10.89 C HETATM 883 C3C HEM A 104 0.048 23.170 15.523 1.00 11.56 C HETATM 884 C4C HEM A 104 1.154 22.259 15.350 1.00 10.54 C HETATM 885 CMC HEM A 104 -1.625 24.440 13.966 1.00 8.88 C HETATM 886 CAC HEM A 104 -0.380 23.763 16.895 1.00 10.80 C HETATM 887 CBC HEM A 104 -1.817 23.618 17.316 1.00 10.73 C HETATM 888 ND HEM A 104 3.365 20.368 14.971 1.00 11.44 N HETATM 889 C1D HEM A 104 2.870 20.757 16.207 1.00 9.34 C HETATM 890 C2D HEM A 104 3.514 19.982 17.234 1.00 9.04 C HETATM 891 C3D HEM A 104 4.367 19.155 16.639 1.00 9.12 C HETATM 892 C4D HEM A 104 4.275 19.354 15.222 1.00 10.78 C HETATM 893 CMD HEM A 104 3.235 20.156 18.760 1.00 7.49 C HETATM 894 CAD HEM A 104 5.267 18.076 17.287 1.00 8.88 C HETATM 895 CBD HEM A 104 4.499 16.771 17.489 1.00 9.55 C HETATM 896 CGD HEM A 104 5.055 15.751 18.381 1.00 10.40 C HETATM 897 O1D HEM A 104 6.150 15.973 18.920 1.00 13.12 O HETATM 898 O2D HEM A 104 4.449 14.685 18.581 1.00 12.62 O HETATM 0 HMA1 HEM A 104 5.225 18.583 8.610 1.00 9.47 H new HETATM 0 HMA2 HEM A 104 6.192 17.487 9.219 1.00 9.47 H new HETATM 0 HMA3 HEM A 104 6.690 18.982 9.060 1.00 9.47 H new HETATM 0 HMB1 HEM A 104 3.545 22.049 7.592 1.00 13.10 H new HETATM 0 HMB2 HEM A 104 2.371 23.057 7.255 1.00 13.10 H new HETATM 0 HMB3 HEM A 104 2.134 21.496 7.132 1.00 13.10 H new HETATM 0 HMC1 HEM A 104 -2.254 24.458 14.704 1.00 8.88 H new HETATM 0 HMC2 HEM A 104 -2.073 24.116 13.169 1.00 8.88 H new HETATM 0 HMC3 HEM A 104 -1.288 25.336 13.806 1.00 8.88 H new HETATM 0 HMD1 HEM A 104 3.365 19.308 19.212 1.00 7.49 H new HETATM 0 HMD2 HEM A 104 2.321 20.454 18.890 1.00 7.49 H new HETATM 0 HMD3 HEM A 104 3.845 20.815 19.128 1.00 7.49 H new HETATM 0 HBB1 HEM A 104 -1.651 23.383 7.672 1.00 13.64 H new HETATM 0 HBB2 HEM A 104 -0.751 21.984 7.909 1.00 13.64 H new HETATM 0 HBC1 HEM A 104 -2.112 23.978 18.167 1.00 10.73 H new HETATM 0 HBC2 HEM A 104 -2.449 23.164 16.737 1.00 10.73 H new HETATM 0 HBA1 HEM A 104 7.779 17.618 13.713 1.00 9.76 H new HETATM 0 HBA2 HEM A 104 8.096 18.442 12.428 1.00 9.76 H new HETATM 0 HAA1 HEM A 104 6.904 16.579 11.302 1.00 8.23 H new HETATM 0 HAA2 HEM A 104 6.270 16.390 12.714 1.00 8.23 H new HETATM 0 HBD1 HEM A 104 4.379 16.364 16.617 1.00 9.55 H new HETATM 0 HBD2 HEM A 104 3.616 16.999 17.819 1.00 9.55 H new HETATM 0 HAD1 HEM A 104 5.598 18.396 18.141 1.00 8.88 H new HETATM 0 HAD2 HEM A 104 6.041 17.916 16.725 1.00 8.88 H new HETATM 0 HHA HEM A 104 5.474 17.971 14.515 1.00 11.43 H new HETATM 0 HHB HEM A 104 4.280 20.545 9.061 1.00 9.61 H new HETATM 0 HHC HEM A 104 -0.655 23.105 11.692 1.00 13.48 H new HETATM 0 HHD HEM A 104 1.767 22.061 17.260 1.00 10.36 H new HETATM 0 HAB HEM A 104 -0.121 24.605 9.338 1.00 11.11 H new HETATM 0 HAC HEM A 104 0.262 24.214 17.464 1.00 10.80 H new HETATM 899 O HOH A 106 4.021 14.415 14.143 1.00 10.78 O HETATM 900 O HOH A 107 -7.182 14.189 -0.979 1.00 12.63 O HETATM 901 O HOH A 108 17.531 33.644 15.101 1.00 14.20 O HETATM 902 O HOH A 109 13.911 27.317 -2.521 1.00 15.87 O HETATM 903 O HOH A 110 8.251 26.787 14.982 1.00 15.87 O HETATM 904 O HOH A 111 13.020 16.221 11.963 1.00 16.94 O HETATM 905 O HOH A 112 -5.640 26.074 -2.173 1.00 16.94 O HETATM 906 O HOH A 113 -1.664 30.169 12.131 1.00 17.95 O HETATM 907 O HOH A 114 18.431 12.007 9.186 1.00 19.77 O HETATM 908 O HOH A 115 3.144 24.870 -9.857 1.00 19.87 O HETATM 909 O HOH A 116 -8.754 21.218 2.538 1.00 22.92 O HETATM 910 O HOH A 117 11.373 32.453 15.329 1.00 23.76 O HETATM 911 O HOH A 118 -10.217 22.537 5.781 1.00 24.71 O HETATM 912 O HOH A 119 13.358 20.463 24.326 1.00 26.67 O HETATM 913 O HOH A 120 6.612 4.618 24.732 1.00 27.53 O HETATM 914 O HOH A 121 3.159 9.670 22.114 1.00 29.10 O HETATM 915 O HOH A 122 5.533 10.912 24.870 1.00 29.66 O HETATM 916 O HOH A 123 6.256 33.229 14.091 1.00 30.16 O HETATM 917 O HOH A 124 15.167 23.744 15.501 1.00 30.26 O HETATM 918 O HOH A 125 -3.398 21.141 -6.596 1.00 30.48 O HETATM 919 O HOH A 126 4.836 5.949 23.436 1.00 30.75 O HETATM 920 O HOH A 127 4.386 32.319 5.812 1.00 30.81 O HETATM 921 O HOH A 128 11.443 27.743 22.148 1.00 32.19 O HETATM 922 O HOH A 129 7.506 20.803 23.519 1.00 33.32 O HETATM 923 O HOH A 130 17.565 27.137 10.720 1.00 34.07 O HETATM 924 O HOH A 131 11.632 33.156 13.019 1.00 34.10 O HETATM 925 O HOH A 132 -5.079 14.815 13.244 1.00 34.16 O HETATM 926 O HOH A 133 8.916 30.995 9.923 1.00 35.26 O HETATM 927 O HOH A 134 -7.346 22.169 12.756 1.00 35.31 O HETATM 928 O HOH A 135 -2.011 6.959 -2.469 1.00 35.33 O HETATM 929 O HOH A 136 14.111 14.539 19.914 1.00 35.49 O HETATM 930 O HOH A 137 14.790 8.172 14.954 1.00 36.19 O HETATM 931 O HOH A 138 0.020 5.148 -1.891 1.00 36.32 O HETATM 932 O HOH A 139 9.090 7.494 2.090 1.00 36.42 O HETATM 933 O HOH A 140 9.123 19.909 -6.043 1.00 38.42 O HETATM 934 O HOH A 141 -7.887 28.782 5.746 1.00 41.77 O HETATM 935 O HOH A 142 4.385 20.130 24.365 1.00 42.39 O HETATM 936 O HOH A 143 14.109 20.623 2.687 1.00 43.14 O HETATM 937 O HOH A 144 10.112 21.404 24.327 1.00 43.52 O HETATM 938 O HOH A 145 12.315 23.692 21.986 1.00 45.74 O HETATM 939 O HOH A 146 9.894 24.711 21.895 1.00 45.89 O HETATM 940 O HOH A 147 17.511 11.296 5.726 1.00 47.85 O HETATM 941 O HOH A 148 -3.606 10.339 6.336 1.00 48.24 O HETATM 942 O HOH A 149 16.173 12.883 0.499 1.00 48.30 O HETATM 943 O HOH A 150 -2.653 7.781 6.530 1.00 50.27 O HETATM 944 O HOH A 151 11.283 19.740 11.869 1.00 53.05 O HETATM 945 O HOH A 152 -8.770 26.161 1.425 1.00 53.10 O HETATM 946 O HOH A 153 19.090 28.025 2.959 1.00 55.06 O HETATM 947 O HOH A 154 4.405 27.470 -7.968 1.00 55.32 O HETATM 948 O HOH A 155 19.452 18.661 13.944 1.00 58.13 O HETATM 949 O HOH A 156 17.712 9.018 10.902 1.00 60.90 O CONECT 175 856 CONECT 584 589 CONECT 589 584 590 CONECT 590 589 591 596 CONECT 591 590 592 CONECT 592 591 593 CONECT 593 592 594 CONECT 594 593 595 CONECT 595 594 598 599 600 CONECT 596 590 597 601 CONECT 597 596 CONECT 598 595 CONECT 599 595 CONECT 600 595 CONECT 601 596 CONECT 663 856 CONECT 851 852 853 854 855 CONECT 852 851 CONECT 853 851 CONECT 854 851 CONECT 855 851 CONECT 856 175 663 861 872 CONECT 856 880 888 CONECT 857 862 892 CONECT 858 865 873 CONECT 859 876 881 CONECT 860 884 889 CONECT 861 856 862 865 CONECT 862 857 861 863 CONECT 863 862 864 867 CONECT 864 863 865 866 CONECT 865 858 861 864 CONECT 866 864 CONECT 867 863 868 CONECT 868 867 869 CONECT 869 868 870 871 CONECT 870 869 CONECT 871 869 CONECT 872 856 873 876 CONECT 873 858 872 874 CONECT 874 873 875 877 CONECT 875 874 876 878 CONECT 876 859 872 875 CONECT 877 874 CONECT 878 875 879 CONECT 879 878 CONECT 880 856 881 884 CONECT 881 859 880 882 CONECT 882 881 883 885 CONECT 883 882 884 886 CONECT 884 860 880 883 CONECT 885 882 CONECT 886 883 887 CONECT 887 886 CONECT 888 856 889 892 CONECT 889 860 888 890 CONECT 890 889 891 893 CONECT 891 890 892 894 CONECT 892 857 888 891 CONECT 893 890 CONECT 894 891 895 CONECT 895 894 896 CONECT 896 895 897 898 CONECT 897 896 CONECT 898 896 END