USER MOD reduce.3.24.130724 H: found=0, std=0, add=836, rem=0, adj=36 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER DE NOVO PROTEIN 07-JAN-16 5HFY TITLE BACKBONE MODIFICATIONS IN THE PROTEIN GB1 HELIX: BETA-2-ALA24, BETA-3- TITLE 2 LYS28, BETA-3-LYS31, BETA-3-ASN35 COMPND MOL_ID: 1; COMPND 2 MOLECULE: IMMUNOGLOBULIN G-BINDING PROTEIN G; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: UNP RESIDUES 302-357; COMPND 5 SYNONYM: IGG-BINDING PROTEIN G; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 ORGANISM_SCIENTIFIC: STREPTOCOCCUS SP. GROUP G; SOURCE 4 ORGANISM_TAXID: 1320 KEYWDS SYNTHETIC PROTEIN, DE NOVO PROTEIN EXPDTA X-RAY DIFFRACTION AUTHOR N.A.TAVENOR,Z.E.REINERT,G.A.LENGYEL,B.D.GRIFFITH,W.S.HORNE REVDAT 2 09-MAR-16 5HFY 1 JRNL REVDAT 1 24-FEB-16 5HFY 0 JRNL AUTH N.A.TAVENOR,Z.E.REINERT,G.A.LENGYEL,B.D.GRIFFITH,W.S.HORNE JRNL TITL COMPARISON OF DESIGN STRATEGIES FOR ALPHA-HELIX BACKBONE JRNL TITL 2 MODIFICATION IN A PROTEIN TERTIARY FOLD. JRNL REF CHEM.COMMUN.(CAMB.) V. 52 3789 2016 JRNL REFN ESSN 1364-548X JRNL PMID 26853882 JRNL DOI 10.1039/C6CC00273K REMARK 2 REMARK 2 RESOLUTION. 1.95 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX 1.9_1692 REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE, REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER, REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY, REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON, REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI, REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 23.44 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.430 REMARK 3 COMPLETENESS FOR RANGE (%) : 97.6 REMARK 3 NUMBER OF REFLECTIONS : 7179 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.199 REMARK 3 R VALUE (WORKING SET) : 0.195 REMARK 3 FREE R VALUE : 0.230 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.920 REMARK 3 FREE R VALUE TEST SET COUNT : 712 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 23.4367 - 3.3319 1.00 1379 153 0.1688 0.1980 REMARK 3 2 3.3319 - 2.6458 1.00 1315 146 0.2058 0.2291 REMARK 3 3 2.6458 - 2.3117 1.00 1305 143 0.2283 0.2703 REMARK 3 4 2.3117 - 2.1005 0.97 1267 138 0.2037 0.2699 REMARK 3 5 2.1005 - 1.9500 0.92 1201 132 0.2199 0.2548 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.190 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 25.210 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 TWINNING INFORMATION. REMARK 3 FRACTION: NULL REMARK 3 OPERATOR: NULL REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : 0.005 910 REMARK 3 ANGLE : 1.043 1240 REMARK 3 CHIRALITY : 0.042 145 REMARK 3 PLANARITY : 0.003 160 REMARK 3 DIHEDRAL : 14.531 282 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 5HFY COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-JAN-16. REMARK 100 THE DEPOSITION ID IS D_1000216967. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 03-JUN-14 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 4.6 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : RIGAKU FR-E DW REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : RIGAKU SATURN 944 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : D*TREK REMARK 200 DATA SCALING SOFTWARE : D*TREK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 7188 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.950 REMARK 200 RESOLUTION RANGE LOW (A) : 23.440 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 97.8 REMARK 200 DATA REDUNDANCY : 4.800 REMARK 200 R MERGE (I) : 0.06900 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 18.5000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.02 REMARK 200 COMPLETENESS FOR SHELL (%) : 90.4 REMARK 200 DATA REDUNDANCY IN SHELL : 3.20 REMARK 200 R MERGE FOR SHELL (I) : 0.15200 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 3.600 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHENIX REMARK 200 STARTING MODEL: 2QMT REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 37.06 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.95 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M SODIUM ACETATE PH 4.6, 20% W/V REMARK 280 PEG 4000, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y,-Z REMARK 290 3555 X+1/2,Y+1/2,Z REMARK 290 4555 -X+1/2,Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 46.40800 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 11.20750 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 46.40800 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 11.20750 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC 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 REMARK 350 BIOMOLECULE: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: B 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O HOH A 158 O HOH B 144 1.82 REMARK 500 O HOH B 129 O HOH B 149 1.83 REMARK 500 OD1 ASP A 40 O HOH A 101 1.91 REMARK 500 ND2 ASN A 8 O HOH A 102 1.92 REMARK 500 OE1 GLU B 56 O HOH B 101 2.10 REMARK 500 OD1 ASP B 36 O HOH B 102 2.13 REMARK 500 OD1 ASN A 8 O HOH A 103 2.13 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O HOH A 152 O HOH B 142 4746 2.16 REMARK 500 O HOH B 113 O HOH B 129 2857 2.16 REMARK 500 O HOH B 105 O HOH B 116 2857 2.17 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 ASN A 8 72.22 -101.36 REMARK 500 ASN A 8 73.16 -101.89 REMARK 500 62H A 24 -76.91 -9.19 REMARK 500 B3K A 28 -73.25 -9.71 REMARK 500 B3K A 31 -80.03 -6.96 REMARK 500 B3X A 35 -87.18 -9.22 REMARK 500 THR B 11 -40.43 -131.31 REMARK 500 62H B 24 -79.82 -8.10 REMARK 500 B3K B 28 -82.74 -12.63 REMARK 500 B3K B 31 -73.86 -11.84 REMARK 500 B3X B 35 -79.99 -4.99 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 ALA A 23 62H A 24 139.64 REMARK 500 GLU A 27 B3K A 28 138.44 REMARK 500 PHE A 30 B3K A 31 137.99 REMARK 500 ALA A 34 B3X A 35 136.94 REMARK 500 ALA B 23 62H B 24 138.78 REMARK 500 GLU B 27 B3K B 28 137.44 REMARK 500 PHE B 30 B3K B 31 135.40 REMARK 500 ALA B 34 B3X B 35 134.56 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 5HI1 RELATED DB: PDB REMARK 900 RELATED ID: 5HI2 RELATED DB: PDB REMARK 999 REMARK 999 SEQUENCE REMARK 999 BACKBONE MODIFICATIONS IN THE PROTEIN GB1 HELIX: BETA-2-ALA24, BETA- REMARK 999 3-LYS28, BETA-3-LYS31, BETA-3-ASN35 DBREF 5HFY A 1 56 UNP P19909 SPG2_STRSG 302 357 DBREF 5HFY B 1 56 UNP P19909 SPG2_STRSG 302 357 SEQADV 5HFY NH2 A 57 UNP P19909 AMIDATION SEQADV 5HFY NH2 B 57 UNP P19909 AMIDATION SEQRES 1 A 57 ASP THR TYR LYS LEU ILE LEU ASN GLY LYS THR LEU LYS SEQRES 2 A 57 GLY GLU THR THR THR GLU ALA VAL ASP ALA 62H THR ALA SEQRES 3 A 57 GLU B3K VAL PHE B3K GLN TYR ALA B3X ASP ASN GLY VAL SEQRES 4 A 57 ASP GLY GLU TRP THR TYR ASP ASP ALA THR LYS THR PHE SEQRES 5 A 57 THR VAL THR GLU NH2 SEQRES 1 B 57 ASP THR TYR LYS LEU ILE LEU ASN GLY LYS THR LEU LYS SEQRES 2 B 57 GLY GLU THR THR THR GLU ALA VAL ASP ALA 62H THR ALA SEQRES 3 B 57 GLU B3K VAL PHE B3K GLN TYR ALA B3X ASP ASN GLY VAL SEQRES 4 B 57 ASP GLY GLU TRP THR TYR ASP ASP ALA THR LYS THR PHE SEQRES 5 B 57 THR VAL THR GLU NH2 MODRES 5HFY 62H A 24 ALA MODIFIED RESIDUE MODRES 5HFY B3K A 28 LYS MODIFIED RESIDUE MODRES 5HFY B3K A 31 LYS MODIFIED RESIDUE MODRES 5HFY B3X A 35 ASN MODIFIED RESIDUE MODRES 5HFY 62H B 24 ALA MODIFIED RESIDUE MODRES 5HFY B3K B 28 LYS MODIFIED RESIDUE MODRES 5HFY B3K B 31 LYS MODIFIED RESIDUE MODRES 5HFY B3X B 35 ASN MODIFIED RESIDUE HET 62H A 24 6 HET B3K A 28 10 HET B3K A 31 10 HET B3X A 35 9 HET NH2 A 57 1 HET 62H B 24 6 HET B3K B 28 10 HET B3K B 31 10 HET B3X B 35 9 HET NH2 B 57 1 HETNAM 62H (2S)-3-AMINO-2-METHYLPROPANOIC ACID HETNAM B3K (3S)-3,7-DIAMINOHEPTANOIC ACID HETNAM B3X (3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID HETNAM NH2 AMINO GROUP FORMUL 1 62H 2(C4 H9 N O2) FORMUL 1 B3K 4(C7 H16 N2 O2) FORMUL 1 B3X 2(C5 H10 N2 O3) FORMUL 1 NH2 2(H2 N) FORMUL 3 HOH *120(H2 O) HELIX 1 AA1 ASP A 22 ASN A 37 1 16 HELIX 2 AA2 ASP B 22 ASN B 37 1 16 SHEET 1 AA1 4 LYS A 13 GLU A 19 0 SHEET 2 AA1 4 THR A 2 ASN A 8 -1 N TYR A 3 O THR A 18 SHEET 3 AA1 4 THR A 51 THR A 55 1 O PHE A 52 N LYS A 4 SHEET 4 AA1 4 GLU A 42 ASP A 46 -1 N GLU A 42 O THR A 55 SHEET 1 AA2 4 LYS B 13 GLU B 19 0 SHEET 2 AA2 4 THR B 2 ASN B 8 -1 N LEU B 5 O THR B 16 SHEET 3 AA2 4 THR B 51 THR B 55 1 O PHE B 52 N LYS B 4 SHEET 4 AA2 4 GLU B 42 ASP B 46 -1 N GLU B 42 O THR B 55 LINK C ALA A 23 N 62H A 24 1555 1555 1.32 LINK C 62H A 24 N THR A 25 1555 1555 1.33 LINK C GLU A 27 N B3K A 28 1555 1555 1.33 LINK C B3K A 28 N VAL A 29 1555 1555 1.32 LINK C PHE A 30 N B3K A 31 1555 1555 1.33 LINK C B3K A 31 N GLN A 32 1555 1555 1.33 LINK C ALA A 34 N B3X A 35 1555 1555 1.33 LINK C B3X A 35 N ASP A 36 1555 1555 1.33 LINK C GLU A 56 N NH2 A 57 1555 1555 1.33 LINK C ALA B 23 N 62H B 24 1555 1555 1.33 LINK C 62H B 24 N THR B 25 1555 1555 1.33 LINK C GLU B 27 N B3K B 28 1555 1555 1.33 LINK C B3K B 28 N VAL B 29 1555 1555 1.33 LINK C PHE B 30 N B3K B 31 1555 1555 1.32 LINK C B3K B 31 N GLN B 32 1555 1555 1.33 LINK C ALA B 34 N B3X B 35 1555 1555 1.33 LINK C B3X B 35 N ASP B 36 1555 1555 1.33 LINK C GLU B 56 N NH2 B 57 1555 1555 1.33 CRYST1 92.816 22.415 65.261 90.00 134.09 90.00 C 1 2 1 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 0.010774 0.000000 0.010439 0.00000 SCALE2 0.000000 0.044614 0.000000 0.00000 SCALE3 0.000000 0.000000 0.021336 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 28 B3K H2 : A 28 B3K N : A 27 GLU C :(H bumps) USER MOD NoAdj-H: A 28 B3K H : A 28 B3K N : A 27 GLU C :(H bumps) USER MOD NoAdj-H: A 31 B3K H2 : A 31 B3K N : A 30 PHE C :(H bumps) USER MOD NoAdj-H: A 31 B3K H : A 31 B3K N : A 30 PHE C :(H bumps) USER MOD NoAdj-H: A 35 B3X H2 : A 35 B3X N : A 34 ALA C :(H bumps) USER MOD NoAdj-H: A 35 B3X H : A 35 B3X N : A 34 ALA C :(H bumps) USER MOD NoAdj-H: B 28 B3K H2 : B 28 B3K N : B 27 GLU C :(H bumps) USER MOD NoAdj-H: B 28 B3K H : B 28 B3K N : B 27 GLU C :(H bumps) USER MOD NoAdj-H: B 31 B3K H2 : B 31 B3K N : B 30 PHE C :(H bumps) USER MOD NoAdj-H: B 31 B3K H : B 31 B3K N : B 30 PHE C :(H bumps) USER MOD NoAdj-H: B 35 B3X H2 : B 35 B3X N : B 34 ALA C :(H bumps) USER MOD NoAdj-H: B 35 B3X H : B 35 B3X N : B 34 ALA C :(H bumps) USER MOD Set 1.1: B 49 THR OG1 : rot -74:sc= 1.37 USER MOD Set 1.2: B 51 THR OG1 : rot 56:sc= 1.5 USER MOD Set 2.1: B 8 ASN A: amide:sc= -0.011 X(o=-1.8,f=-2.3) USER MOD Set 2.2: B 8 ASN B: amide:sc= -1.78! K(o=-1.8!,f=-1.3) USER MOD Set 2.3: B 55 THR OG1 : rot 180:sc= -0.0154 USER MOD Set 3.1: A 49 THR OG1 : rot -92:sc= 1.29 USER MOD Set 3.2: A 51 THR OG1 : rot 49:sc= 0.643 USER MOD Set 4.1: A 8 ASN A: amide:sc= -3.28! K(o=-4.1!,f=0.16) USER MOD Set 4.2: A 13 LYS NZ :NH3+ -121:sc= -0.865 (180deg=0.222) USER MOD Single : A 1 ASP N :NH3+ 149:sc= 1.45 (180deg=1.1) USER MOD Single : A 2 THR OG1 : rot -69:sc= 1.45 USER MOD Single : A 3 TYR OH : rot -2:sc= 2.2 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN B: amide:sc= -2.65! C(o=-2.6!,f=-4.2!) USER MOD Single : A 10 LYS NZ :NH3+ -169:sc= 0.227 (180deg=0.188) USER MOD Single : A 11 THR OG1 : rot 147:sc= 1.41 USER MOD Single : A 16 THR OG1 : rot -133:sc= 0.00564 USER MOD Single : A 17 THR OG1 : rot 105:sc= 0.989 USER MOD Single : A 18 THR OG1 : rot 83:sc= 2.53 USER MOD Single : A 25 THR OG1 : rot 86:sc= 2.08 USER MOD Single : A 32 GLN : amide:sc= 1.93 K(o=1.9,f=1.1) USER MOD Single : A 33 TYR OH : rot 141:sc= 1.55 USER MOD Single : A 37 ASN : amide:sc= 3.61 K(o=3.6,f=0.36) USER MOD Single : A 44 THR OG1 : rot 21:sc= 0.488 USER MOD Single : A 45 TYR OH : rot 46:sc= 0.992 USER MOD Single : A 50 LYS NZ :NH3+ 168:sc= 0.757 (180deg=0.612) USER MOD Single : A 53 THR OG1 : rot 72:sc= 1.3 USER MOD Single : A 55 THR OG1 : rot -96:sc= 1.58 USER MOD Single : B 1 ASP N :NH3+ 162:sc= 2.1 (180deg=1.54) USER MOD Single : B 2 THR OG1 : rot 90:sc= 0.0526 USER MOD Single : B 3 TYR OH : rot 0:sc= 2.61 USER MOD Single : B 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.00832) USER MOD Single : B 11 THR OG1 : rot 125:sc= 1.38 USER MOD Single : B 13 LYS NZ :NH3+ 168:sc= -0.124 (180deg=-0.406) USER MOD Single : B 16 THR OG1 : rot -122:sc= 1.2 USER MOD Single : B 17 THR OG1 : rot 104:sc= 1.47 USER MOD Single : B 18 THR OG1 : rot 81:sc= 1.58 USER MOD Single : B 25 THR OG1 : rot 86:sc= 1.66 USER MOD Single : B 32 GLN : amide:sc= 1.4 K(o=1.4,f=-0.77!) USER MOD Single : B 33 TYR OH : rot 180:sc= 1.01 USER MOD Single : B 37 ASN : amide:sc= 1.77 K(o=1.8,f=-0.17) USER MOD Single : B 44 THR OG1 : rot 123:sc= 1.01 USER MOD Single : B 45 TYR OH : rot 36:sc= 1.21 USER MOD Single : B 50 LYS NZ :NH3+ 149:sc= 1.22 (180deg=0.401) USER MOD Single : B 53 THR OG1 : rot -2:sc= 2.03 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 102.650 4.224 29.602 1.00 18.39 N ATOM 2 CA ASP A 1 103.379 2.980 29.389 1.00 16.73 C ATOM 3 C ASP A 1 104.684 3.224 28.631 1.00 17.29 C ATOM 4 O ASP A 1 104.901 4.304 28.070 1.00 16.64 O ATOM 5 CB ASP A 1 102.516 1.978 28.624 1.00 21.46 C ATOM 6 CG ASP A 1 101.239 1.627 29.359 1.00 23.89 C ATOM 7 OD1 ASP A 1 100.534 2.555 29.810 1.00 22.04 O ATOM 8 OD2 ASP A 1 100.937 0.418 29.484 1.00 26.72 O ATOM 0 H1 ASP A 1 101.776 4.058 29.612 1.00 18.39 H new ATOM 0 H2 ASP A 1 102.893 4.581 30.380 1.00 18.39 H new ATOM 0 H3 ASP A 1 102.836 4.794 28.944 1.00 18.39 H new ATOM 0 HA ASP A 1 103.596 2.614 30.261 1.00 16.73 H new ATOM 0 HB2 ASP A 1 102.294 2.346 27.754 1.00 21.46 H new ATOM 0 HB3 ASP A 1 103.028 1.169 28.468 1.00 21.46 H new ATOM 9 N THR A 2 105.555 2.220 28.633 1.00 14.23 N ATOM 10 CA THR A 2 106.811 2.296 27.917 1.00 14.96 C ATOM 11 C THR A 2 106.594 1.967 26.450 1.00 15.87 C ATOM 12 O THR A 2 106.159 0.875 26.103 1.00 15.61 O ATOM 13 CB THR A 2 107.862 1.339 28.497 1.00 19.42 C ATOM 14 OG1 THR A 2 108.078 1.649 29.879 1.00 21.50 O ATOM 15 CG2 THR A 2 109.173 1.484 27.736 1.00 16.71 C ATOM 0 H THR A 2 105.430 1.479 29.050 1.00 14.23 H new ATOM 0 HA THR A 2 107.142 3.203 28.012 1.00 14.96 H new ATOM 0 HB THR A 2 107.543 0.427 28.412 1.00 19.42 H new ATOM 0 HG1 THR A 2 108.460 2.395 29.943 1.00 21.50 H new ATOM 0 HG21 THR A 2 109.832 0.877 28.108 1.00 16.71 H new ATOM 0 HG22 THR A 2 109.030 1.272 26.800 1.00 16.71 H new ATOM 0 HG23 THR A 2 109.494 2.396 27.815 1.00 16.71 H new ATOM 16 N TYR A 3 106.856 2.940 25.591 1.00 15.59 N ATOM 17 CA TYR A 3 106.794 2.697 24.164 1.00 13.94 C ATOM 18 C TYR A 3 108.207 2.650 23.626 1.00 16.27 C ATOM 19 O TYR A 3 109.104 3.282 24.172 1.00 14.96 O ATOM 20 CB TYR A 3 105.955 3.764 23.461 1.00 11.99 C ATOM 21 CG TYR A 3 104.509 3.731 23.896 1.00 13.34 C ATOM 22 CD1 TYR A 3 104.105 4.361 25.064 1.00 17.78 C ATOM 23 CD2 TYR A 3 103.548 3.056 23.151 1.00 16.22 C ATOM 24 CE1 TYR A 3 102.784 4.324 25.472 1.00 16.81 C ATOM 25 CE2 TYR A 3 102.227 3.015 23.556 1.00 16.06 C ATOM 26 CZ TYR A 3 101.854 3.658 24.712 1.00 16.90 C ATOM 27 OH TYR A 3 100.543 3.619 25.114 1.00 17.84 O ATOM 0 H TYR A 3 107.070 3.743 25.814 1.00 15.59 H new ATOM 0 HA TYR A 3 106.358 1.848 23.992 1.00 13.94 H new ATOM 0 HB2 TYR A 3 106.327 4.640 23.647 1.00 11.99 H new ATOM 0 HB3 TYR A 3 106.005 3.632 22.501 1.00 11.99 H new ATOM 0 HD1 TYR A 3 104.732 4.815 25.580 1.00 17.78 H new ATOM 0 HD2 TYR A 3 103.799 2.624 22.366 1.00 16.22 H new ATOM 0 HE1 TYR A 3 102.526 4.749 26.258 1.00 16.81 H new ATOM 0 HE2 TYR A 3 101.596 2.556 23.050 1.00 16.06 H new ATOM 0 HH TYR A 3 100.463 4.017 25.849 1.00 17.84 H new ATOM 28 N LYS A 4 108.398 1.882 22.562 1.00 15.84 N ATOM 29 CA LYS A 4 109.724 1.652 22.023 1.00 13.24 C ATOM 30 C LYS A 4 109.794 2.046 20.560 1.00 13.67 C ATOM 31 O LYS A 4 108.803 1.947 19.835 1.00 14.85 O ATOM 32 CB LYS A 4 110.112 0.176 22.202 1.00 14.24 C ATOM 33 CG LYS A 4 111.567 -0.163 21.896 1.00 18.08 C ATOM 34 CD LYS A 4 111.755 -1.673 21.958 1.00 22.54 C ATOM 35 CE LYS A 4 113.104 -2.054 22.524 1.00 33.38 C ATOM 36 NZ LYS A 4 113.193 -3.525 22.765 1.00 44.57 N ATOM 0 H LYS A 4 107.766 1.483 22.136 1.00 15.84 H new ATOM 0 HA LYS A 4 110.354 2.206 22.510 1.00 13.24 H new ATOM 0 HB2 LYS A 4 109.921 -0.083 23.117 1.00 14.24 H new ATOM 0 HB3 LYS A 4 109.544 -0.363 21.630 1.00 14.24 H new ATOM 0 HG2 LYS A 4 111.809 0.168 21.017 1.00 18.08 H new ATOM 0 HG3 LYS A 4 112.153 0.273 22.534 1.00 18.08 H new ATOM 0 HD2 LYS A 4 111.054 -2.063 22.504 1.00 22.54 H new ATOM 0 HD3 LYS A 4 111.662 -2.046 21.068 1.00 22.54 H new ATOM 0 HE2 LYS A 4 113.804 -1.781 21.910 1.00 33.38 H new ATOM 0 HE3 LYS A 4 113.255 -1.578 23.355 1.00 33.38 H new ATOM 0 HZ1 LYS A 4 113.994 -3.724 23.097 1.00 44.57 H new ATOM 0 HZ2 LYS A 4 112.563 -3.770 23.344 1.00 44.57 H new ATOM 0 HZ3 LYS A 4 113.075 -3.960 21.997 1.00 44.57 H new ATOM 37 N LEU A 5 110.970 2.493 20.134 1.00 12.38 N ATOM 38 CA LEU A 5 111.212 2.779 18.725 1.00 10.75 C ATOM 39 C LEU A 5 112.466 2.078 18.236 1.00 14.90 C ATOM 40 O LEU A 5 113.551 2.284 18.781 1.00 16.03 O ATOM 41 CB LEU A 5 111.351 4.281 18.479 1.00 14.31 C ATOM 42 CG LEU A 5 111.875 4.627 17.078 1.00 13.91 C ATOM 43 CD1 LEU A 5 110.781 4.414 16.033 1.00 12.32 C ATOM 44 CD2 LEU A 5 112.414 6.043 17.018 1.00 14.91 C ATOM 0 H LEU A 5 111.644 2.638 20.648 1.00 12.38 H new ATOM 0 HA LEU A 5 110.445 2.448 18.232 1.00 10.75 H new ATOM 0 HB2 LEU A 5 110.487 4.704 18.607 1.00 14.31 H new ATOM 0 HB3 LEU A 5 111.951 4.656 19.143 1.00 14.31 H new ATOM 0 HG LEU A 5 112.613 4.029 16.879 1.00 13.91 H new ATOM 0 HD11 LEU A 5 111.125 4.636 15.154 1.00 12.32 H new ATOM 0 HD12 LEU A 5 110.499 3.486 16.044 1.00 12.32 H new ATOM 0 HD13 LEU A 5 110.023 4.984 16.237 1.00 12.32 H new ATOM 0 HD21 LEU A 5 112.736 6.229 16.122 1.00 14.91 H new ATOM 0 HD22 LEU A 5 111.707 6.668 17.244 1.00 14.91 H new ATOM 0 HD23 LEU A 5 113.144 6.139 17.650 1.00 14.91 H new ATOM 45 N ILE A 6 112.307 1.253 17.207 1.00 12.81 N ATOM 46 CA ILE A 6 113.427 0.663 16.506 1.00 14.95 C ATOM 47 C ILE A 6 113.755 1.526 15.290 1.00 15.19 C ATOM 48 O ILE A 6 112.910 1.728 14.420 1.00 14.50 O ATOM 49 CB ILE A 6 113.116 -0.783 16.049 1.00 18.91 C ATOM 50 CG1 ILE A 6 112.715 -1.651 17.244 1.00 16.93 C ATOM 51 CG2 ILE A 6 114.309 -1.386 15.320 1.00 18.15 C ATOM 52 CD1 ILE A 6 113.797 -1.816 18.285 1.00 21.97 C ATOM 0 H ILE A 6 111.539 1.021 16.898 1.00 12.81 H new ATOM 0 HA ILE A 6 114.184 0.624 17.111 1.00 14.95 H new ATOM 0 HB ILE A 6 112.369 -0.753 15.431 1.00 18.91 H new ATOM 0 HG12 ILE A 6 111.933 -1.261 17.665 1.00 16.93 H new ATOM 0 HG13 ILE A 6 112.456 -2.528 16.921 1.00 16.93 H new ATOM 0 HG21 ILE A 6 114.095 -2.290 15.042 1.00 18.15 H new ATOM 0 HG22 ILE A 6 114.517 -0.849 14.539 1.00 18.15 H new ATOM 0 HG23 ILE A 6 115.076 -1.403 15.913 1.00 18.15 H new ATOM 0 HD11 ILE A 6 113.469 -2.375 19.007 1.00 21.97 H new ATOM 0 HD12 ILE A 6 114.574 -2.232 17.881 1.00 21.97 H new ATOM 0 HD13 ILE A 6 114.043 -0.946 18.637 1.00 21.97 H new ATOM 53 N LEU A 7 114.966 2.067 15.249 1.00 14.79 N ATOM 54 CA LEU A 7 115.422 2.815 14.082 1.00 19.58 C ATOM 55 C LEU A 7 116.226 1.944 13.149 1.00 16.65 C ATOM 56 O LEU A 7 117.394 1.669 13.410 1.00 20.38 O ATOM 57 CB LEU A 7 116.284 4.008 14.482 1.00 20.40 C ATOM 58 CG LEU A 7 115.598 5.200 15.124 1.00 24.32 C ATOM 59 CD1 LEU A 7 115.946 5.210 16.595 1.00 29.56 C ATOM 60 CD2 LEU A 7 116.041 6.478 14.440 1.00 30.57 C ATOM 0 H LEU A 7 115.541 2.013 15.887 1.00 14.79 H new ATOM 0 HA LEU A 7 114.623 3.128 13.631 1.00 19.58 H new ATOM 0 HB2 LEU A 7 116.964 3.690 15.096 1.00 20.40 H new ATOM 0 HB3 LEU A 7 116.744 4.322 13.688 1.00 20.40 H new ATOM 0 HG LEU A 7 114.635 5.136 15.026 1.00 24.32 H new ATOM 0 HD11 LEU A 7 115.516 5.966 17.024 1.00 29.56 H new ATOM 0 HD12 LEU A 7 115.638 4.387 17.006 1.00 29.56 H new ATOM 0 HD13 LEU A 7 116.908 5.283 16.700 1.00 29.56 H new ATOM 0 HD21 LEU A 7 115.600 7.236 14.854 1.00 30.57 H new ATOM 0 HD22 LEU A 7 117.002 6.576 14.528 1.00 30.57 H new ATOM 0 HD23 LEU A 7 115.805 6.441 13.500 1.00 30.57 H new ATOM 61 N ASN A 8 115.611 1.498 12.066 1.00 19.90 N ATOM 62 CA AASN A 8 116.321 0.728 11.054 0.57 20.56 C ATOM 63 CA BASN A 8 116.336 0.742 11.054 0.43 20.40 C ATOM 64 C ASN A 8 116.663 1.625 9.866 1.00 22.16 C ATOM 65 O ASN A 8 116.056 1.509 8.805 1.00 19.25 O ATOM 66 CB AASN A 8 115.482 -0.473 10.594 0.57 23.95 C ATOM 67 CB BASN A 8 115.542 -0.483 10.613 0.43 23.94 C ATOM 68 CG AASN A 8 116.290 -1.512 9.823 0.57 22.71 C ATOM 69 CG BASN A 8 115.447 -1.520 11.696 0.43 23.45 C ATOM 70 OD1AASN A 8 116.080 -2.713 9.981 0.57 28.12 O ATOM 71 OD1BASN A 8 116.300 -1.590 12.578 0.43 26.59 O ATOM 72 ND2AASN A 8 117.204 -1.055 8.983 0.57 25.39 N ATOM 73 ND2BASN A 8 114.401 -2.329 11.647 0.43 27.73 N ATOM 0 H AASN A 8 114.778 1.630 11.896 0.57 19.90 H new ATOM 0 H BASN A 8 114.777 1.621 11.896 0.43 19.90 H new ATOM 0 HA AASN A 8 117.143 0.389 11.442 0.57 20.40 H new ATOM 0 HA BASN A 8 117.168 0.433 11.446 0.43 20.40 H new ATOM 0 HB2AASN A 8 115.080 -0.895 11.369 0.57 23.94 H new ATOM 0 HB2BASN A 8 114.649 -0.210 10.350 0.43 23.94 H new ATOM 0 HB3AASN A 8 114.755 -0.157 10.035 0.57 23.94 H new ATOM 0 HB3BASN A 8 115.961 -0.873 9.830 0.43 23.94 H new ATOM 0 HD21AASN A 8 117.678 -1.605 8.522 0.57 27.73 H new ATOM 0 HD21BASN A 8 114.297 -2.935 12.249 0.43 27.73 H new ATOM 0 HD22AASN A 8 117.324 -0.208 8.898 0.57 27.73 H new ATOM 0 HD22BASN A 8 113.825 -2.249 11.014 0.43 27.73 H new ATOM 74 N GLY A 9 117.620 2.523 10.052 1.00 20.60 N ATOM 75 CA GLY A 9 118.102 3.335 8.950 1.00 20.14 C ATOM 76 C GLY A 9 118.935 2.445 8.046 1.00 23.37 C ATOM 77 O GLY A 9 119.219 1.298 8.397 1.00 23.22 O ATOM 0 H GLY A 9 118.002 2.676 10.807 1.00 20.60 H new ATOM 0 HA2 GLY A 9 117.358 3.717 8.459 1.00 20.14 H new ATOM 0 HA3 GLY A 9 118.634 4.076 9.281 1.00 20.14 H new ATOM 78 N LYS A 10 119.322 2.964 6.885 1.00 21.01 N ATOM 79 CA LYS A 10 120.155 2.210 5.955 1.00 23.94 C ATOM 80 C LYS A 10 121.452 1.761 6.616 1.00 24.21 C ATOM 81 O LYS A 10 121.885 0.619 6.443 1.00 25.13 O ATOM 82 CB LYS A 10 120.474 3.038 4.710 1.00 28.51 C ATOM 83 CG LYS A 10 119.265 3.394 3.880 1.00 33.21 C ATOM 84 CD LYS A 10 119.661 3.806 2.485 1.00 37.62 C ATOM 85 CE LYS A 10 118.450 4.304 1.728 1.00 41.41 C ATOM 86 NZ LYS A 10 118.207 5.757 1.974 1.00 43.36 N ATOM 0 H LYS A 10 119.112 3.754 6.617 1.00 21.01 H new ATOM 0 HA LYS A 10 119.652 1.424 5.690 1.00 23.94 H new ATOM 0 HB2 LYS A 10 120.919 3.856 4.983 1.00 28.51 H new ATOM 0 HB3 LYS A 10 121.100 2.545 4.157 1.00 28.51 H new ATOM 0 HG2 LYS A 10 118.664 2.634 3.837 1.00 33.21 H new ATOM 0 HG3 LYS A 10 118.778 4.116 4.307 1.00 33.21 H new ATOM 0 HD2 LYS A 10 120.335 4.502 2.525 1.00 37.62 H new ATOM 0 HD3 LYS A 10 120.057 3.054 2.018 1.00 37.62 H new ATOM 0 HE2 LYS A 10 118.576 4.153 0.778 1.00 41.41 H new ATOM 0 HE3 LYS A 10 117.669 3.795 1.995 1.00 41.41 H new ATOM 0 HZ1 LYS A 10 117.409 5.984 1.651 1.00 43.36 H new ATOM 0 HZ2 LYS A 10 118.229 5.918 2.849 1.00 43.36 H new ATOM 0 HZ3 LYS A 10 118.838 6.236 1.569 1.00 43.36 H new ATOM 87 N THR A 11 122.075 2.656 7.376 1.00 19.18 N ATOM 88 CA THR A 11 123.326 2.319 8.052 1.00 18.96 C ATOM 89 C THR A 11 123.262 2.643 9.542 1.00 19.46 C ATOM 90 O THR A 11 123.894 1.971 10.356 1.00 20.85 O ATOM 91 CB THR A 11 124.521 3.057 7.422 1.00 20.88 C ATOM 92 OG1 THR A 11 124.211 4.453 7.291 1.00 27.02 O ATOM 93 CG2 THR A 11 124.833 2.481 6.038 1.00 26.48 C ATOM 0 H THR A 11 121.794 3.457 7.513 1.00 19.18 H new ATOM 0 HA THR A 11 123.452 1.363 7.944 1.00 18.96 H new ATOM 0 HB THR A 11 125.294 2.943 7.996 1.00 20.88 H new ATOM 0 HG1 THR A 11 124.910 4.907 7.396 1.00 27.02 H new ATOM 0 HG21 THR A 11 125.587 2.954 5.653 1.00 26.48 H new ATOM 0 HG22 THR A 11 125.051 1.539 6.121 1.00 26.48 H new ATOM 0 HG23 THR A 11 124.059 2.584 5.462 1.00 26.48 H new ATOM 94 N LEU A 12 122.497 3.673 9.893 1.00 18.66 N ATOM 95 CA LEU A 12 122.324 4.058 11.292 1.00 17.38 C ATOM 96 C LEU A 12 121.205 3.259 11.943 1.00 19.99 C ATOM 97 O LEU A 12 120.043 3.356 11.541 1.00 16.80 O ATOM 98 CB LEU A 12 122.044 5.559 11.400 1.00 19.93 C ATOM 99 CG LEU A 12 121.780 6.136 12.793 1.00 22.39 C ATOM 100 CD1 LEU A 12 123.070 6.410 13.552 1.00 22.80 C ATOM 101 CD2 LEU A 12 120.942 7.400 12.698 1.00 22.11 C ATOM 0 H LEU A 12 122.067 4.165 9.333 1.00 18.66 H new ATOM 0 HA LEU A 12 123.148 3.860 11.764 1.00 17.38 H new ATOM 0 HB2 LEU A 12 122.801 6.032 11.020 1.00 19.93 H new ATOM 0 HB3 LEU A 12 121.275 5.760 10.843 1.00 19.93 H new ATOM 0 HG LEU A 12 121.286 5.467 13.292 1.00 22.39 H new ATOM 0 HD11 LEU A 12 122.860 6.773 14.426 1.00 22.80 H new ATOM 0 HD12 LEU A 12 123.566 5.583 13.657 1.00 22.80 H new ATOM 0 HD13 LEU A 12 123.607 7.048 13.057 1.00 22.80 H new ATOM 0 HD21 LEU A 12 120.784 7.752 13.588 1.00 22.11 H new ATOM 0 HD22 LEU A 12 121.413 8.062 12.168 1.00 22.11 H new ATOM 0 HD23 LEU A 12 120.093 7.194 12.277 1.00 22.11 H new ATOM 102 N LYS A 13 121.559 2.471 12.955 1.00 20.53 N ATOM 103 CA LYS A 13 120.579 1.634 13.638 1.00 17.45 C ATOM 104 C LYS A 13 120.629 1.859 15.141 1.00 21.05 C ATOM 105 O LYS A 13 121.698 1.985 15.737 1.00 19.98 O ATOM 106 CB LYS A 13 120.807 0.163 13.321 1.00 18.96 C ATOM 107 CG LYS A 13 120.741 -0.138 11.820 1.00 23.80 C ATOM 108 CD LYS A 13 120.990 -1.593 11.528 1.00 25.40 C ATOM 109 CE LYS A 13 121.223 -1.815 10.045 1.00 27.42 C ATOM 110 NZ LYS A 13 120.094 -1.322 9.208 1.00 24.05 N ATOM 0 H LYS A 13 122.360 2.407 13.260 1.00 20.53 H new ATOM 0 HA LYS A 13 119.699 1.886 13.317 1.00 17.45 H new ATOM 0 HB2 LYS A 13 121.674 -0.107 13.663 1.00 18.96 H new ATOM 0 HB3 LYS A 13 120.141 -0.370 13.783 1.00 18.96 H new ATOM 0 HG2 LYS A 13 119.870 0.116 11.478 1.00 23.80 H new ATOM 0 HG3 LYS A 13 121.397 0.402 11.353 1.00 23.80 H new ATOM 0 HD2 LYS A 13 121.761 -1.900 12.030 1.00 25.40 H new ATOM 0 HD3 LYS A 13 120.231 -2.120 11.823 1.00 25.40 H new ATOM 0 HE2 LYS A 13 122.040 -1.365 9.778 1.00 27.42 H new ATOM 0 HE3 LYS A 13 121.354 -2.762 9.880 1.00 27.42 H new ATOM 0 HZ1 LYS A 13 119.761 -1.996 8.732 1.00 24.05 H new ATOM 0 HZ2 LYS A 13 119.458 -0.988 9.734 1.00 24.05 H new ATOM 0 HZ3 LYS A 13 120.387 -0.687 8.658 1.00 24.05 H new ATOM 111 N GLY A 14 119.460 1.918 15.757 1.00 18.20 N ATOM 112 CA GLY A 14 119.398 2.102 17.189 1.00 18.45 C ATOM 113 C GLY A 14 118.006 1.863 17.701 1.00 18.01 C ATOM 114 O GLY A 14 117.130 1.416 16.964 1.00 16.61 O ATOM 0 H GLY A 14 118.697 1.854 15.365 1.00 18.20 H new ATOM 0 HA2 GLY A 14 120.015 1.493 17.624 1.00 18.45 H new ATOM 0 HA3 GLY A 14 119.680 3.002 17.416 1.00 18.45 H new ATOM 115 N GLU A 15 117.812 2.168 18.977 1.00 20.86 N ATOM 116 CA GLU A 15 116.505 2.072 19.593 1.00 19.59 C ATOM 117 C GLU A 15 116.433 2.969 20.814 1.00 18.62 C ATOM 118 O GLU A 15 117.447 3.256 21.460 1.00 19.04 O ATOM 119 CB GLU A 15 116.178 0.622 19.965 1.00 20.35 C ATOM 120 CG GLU A 15 117.204 -0.064 20.838 1.00 27.17 C ATOM 121 CD GLU A 15 116.870 -1.527 21.085 1.00 38.07 C ATOM 122 OE1 GLU A 15 117.065 -1.999 22.221 1.00 44.92 O ATOM 123 OE2 GLU A 15 116.416 -2.209 20.140 1.00 43.23 O ATOM 0 H GLU A 15 118.435 2.436 19.506 1.00 20.86 H new ATOM 0 HA GLU A 15 115.842 2.370 18.950 1.00 19.59 H new ATOM 0 HB2 GLU A 15 115.322 0.605 20.422 1.00 20.35 H new ATOM 0 HB3 GLU A 15 116.074 0.109 19.148 1.00 20.35 H new ATOM 0 HG2 GLU A 15 118.076 -0.000 20.419 1.00 27.17 H new ATOM 0 HG3 GLU A 15 117.264 0.400 21.688 1.00 27.17 H new ATOM 124 N THR A 16 115.229 3.443 21.106 1.00 17.96 N ATOM 125 CA THR A 16 115.006 4.325 22.247 1.00 15.71 C ATOM 126 C THR A 16 113.616 4.025 22.806 1.00 15.46 C ATOM 127 O THR A 16 112.781 3.436 22.124 1.00 17.09 O ATOM 128 CB THR A 16 115.119 5.804 21.862 1.00 18.89 C ATOM 129 OG1 THR A 16 115.256 6.613 23.039 1.00 14.66 O ATOM 130 CG2 THR A 16 113.895 6.262 21.069 1.00 19.27 C ATOM 0 H THR A 16 114.521 3.265 20.652 1.00 17.96 H new ATOM 0 HA THR A 16 115.690 4.160 22.915 1.00 15.71 H new ATOM 0 HB THR A 16 115.906 5.907 21.304 1.00 18.89 H new ATOM 0 HG1 THR A 16 114.732 7.267 22.992 1.00 14.66 H new ATOM 0 HG21 THR A 16 113.991 7.199 20.838 1.00 19.27 H new ATOM 0 HG22 THR A 16 113.819 5.736 20.258 1.00 19.27 H new ATOM 0 HG23 THR A 16 113.097 6.142 21.607 1.00 19.27 H new ATOM 131 N THR A 17 113.368 4.420 24.047 1.00 15.63 N ATOM 132 CA THR A 17 112.030 4.305 24.611 1.00 20.49 C ATOM 133 C THR A 17 111.550 5.645 25.147 1.00 17.59 C ATOM 134 O THR A 17 112.347 6.538 25.445 1.00 16.41 O ATOM 135 CB THR A 17 111.963 3.271 25.745 1.00 18.65 C ATOM 136 OG1 THR A 17 112.890 3.635 26.771 1.00 17.91 O ATOM 137 CG2 THR A 17 112.279 1.879 25.237 1.00 17.13 C ATOM 0 H THR A 17 113.956 4.756 24.577 1.00 15.63 H new ATOM 0 HA THR A 17 111.455 4.010 23.888 1.00 20.49 H new ATOM 0 HB THR A 17 111.061 3.262 26.102 1.00 18.65 H new ATOM 0 HG1 THR A 17 112.473 3.962 27.423 1.00 17.91 H new ATOM 0 HG21 THR A 17 112.230 1.247 25.971 1.00 17.13 H new ATOM 0 HG22 THR A 17 111.637 1.630 24.554 1.00 17.13 H new ATOM 0 HG23 THR A 17 113.173 1.867 24.860 1.00 17.13 H new ATOM 138 N THR A 18 110.237 5.775 25.268 1.00 18.34 N ATOM 139 CA THR A 18 109.663 6.942 25.903 1.00 19.36 C ATOM 140 C THR A 18 108.519 6.504 26.803 1.00 21.60 C ATOM 141 O THR A 18 107.891 5.470 26.568 1.00 17.92 O ATOM 142 CB THR A 18 109.166 7.975 24.878 1.00 20.34 C ATOM 143 OG1 THR A 18 108.775 9.172 25.557 1.00 22.10 O ATOM 144 CG2 THR A 18 107.982 7.436 24.092 1.00 18.90 C ATOM 0 H THR A 18 109.664 5.198 24.988 1.00 18.34 H new ATOM 0 HA THR A 18 110.356 7.373 26.427 1.00 19.36 H new ATOM 0 HB THR A 18 109.889 8.163 24.259 1.00 20.34 H new ATOM 0 HG1 THR A 18 109.453 9.646 25.703 1.00 22.10 H new ATOM 0 HG21 THR A 18 107.687 8.103 23.453 1.00 18.90 H new ATOM 0 HG22 THR A 18 108.246 6.631 23.619 1.00 18.90 H new ATOM 0 HG23 THR A 18 107.256 7.229 24.701 1.00 18.90 H new ATOM 145 N GLU A 19 108.277 7.281 27.854 1.00 19.75 N ATOM 146 CA GLU A 19 107.135 7.053 28.727 1.00 15.12 C ATOM 147 C GLU A 19 106.034 8.015 28.316 1.00 20.97 C ATOM 148 O GLU A 19 106.210 9.228 28.384 1.00 22.20 O ATOM 149 CB GLU A 19 107.527 7.240 30.197 1.00 20.18 C ATOM 150 CG GLU A 19 106.388 7.013 31.180 1.00 20.27 C ATOM 151 CD GLU A 19 105.901 5.578 31.193 1.00 18.58 C ATOM 152 OE1 GLU A 19 104.686 5.361 31.371 1.00 23.01 O ATOM 153 OE2 GLU A 19 106.737 4.665 31.026 1.00 21.36 O ATOM 0 H GLU A 19 108.768 7.951 28.079 1.00 19.75 H new ATOM 0 HA GLU A 19 106.819 6.140 28.638 1.00 15.12 H new ATOM 0 HB2 GLU A 19 108.250 6.629 30.409 1.00 20.18 H new ATOM 0 HB3 GLU A 19 107.871 8.139 30.318 1.00 20.18 H new ATOM 0 HG2 GLU A 19 106.682 7.259 32.071 1.00 20.27 H new ATOM 0 HG3 GLU A 19 105.649 7.599 30.953 1.00 20.27 H new ATOM 154 N ALA A 20 104.907 7.478 27.858 1.00 21.00 N ATOM 155 CA ALA A 20 103.829 8.328 27.355 1.00 18.91 C ATOM 156 C ALA A 20 102.459 7.842 27.807 1.00 17.21 C ATOM 157 O ALA A 20 102.289 6.667 28.136 1.00 15.03 O ATOM 158 CB ALA A 20 103.886 8.403 25.832 1.00 17.67 C ATOM 0 H ALA A 20 104.746 6.634 27.829 1.00 21.00 H new ATOM 0 HA ALA A 20 103.959 9.214 27.727 1.00 18.91 H new ATOM 0 HB1 ALA A 20 103.167 8.969 25.509 1.00 17.67 H new ATOM 0 HB2 ALA A 20 104.739 8.776 25.558 1.00 17.67 H new ATOM 0 HB3 ALA A 20 103.788 7.512 25.460 1.00 17.67 H new ATOM 159 N VAL A 21 101.487 8.751 27.831 1.00 16.20 N ATOM 160 CA VAL A 21 100.125 8.397 28.215 1.00 15.95 C ATOM 161 C VAL A 21 99.423 7.564 27.159 1.00 19.42 C ATOM 162 O VAL A 21 98.516 6.802 27.479 1.00 16.75 O ATOM 163 CB VAL A 21 99.265 9.659 28.497 1.00 14.57 C ATOM 164 CG1 VAL A 21 99.716 10.335 29.780 1.00 17.05 C ATOM 165 CG2 VAL A 21 99.327 10.617 27.314 1.00 21.94 C ATOM 0 H VAL A 21 101.597 9.579 27.628 1.00 16.20 H new ATOM 0 HA VAL A 21 100.211 7.870 29.025 1.00 15.95 H new ATOM 0 HB VAL A 21 98.341 9.388 28.614 1.00 14.57 H new ATOM 0 HG11 VAL A 21 99.170 11.120 29.942 1.00 17.05 H new ATOM 0 HG12 VAL A 21 99.621 9.717 30.522 1.00 17.05 H new ATOM 0 HG13 VAL A 21 100.645 10.600 29.697 1.00 17.05 H new ATOM 0 HG21 VAL A 21 98.786 11.400 27.503 1.00 21.94 H new ATOM 0 HG22 VAL A 21 100.246 10.888 27.164 1.00 21.94 H new ATOM 0 HG23 VAL A 21 98.988 10.174 26.521 1.00 21.94 H new ATOM 166 N ASP A 22 99.830 7.711 25.899 1.00 18.32 N ATOM 167 CA ASP A 22 99.233 6.915 24.824 1.00 18.45 C ATOM 168 C ASP A 22 100.169 6.768 23.626 1.00 17.36 C ATOM 169 O ASP A 22 101.192 7.436 23.545 1.00 15.64 O ATOM 170 CB ASP A 22 97.888 7.514 24.379 1.00 21.78 C ATOM 171 CG ASP A 22 98.018 8.928 23.841 1.00 25.35 C ATOM 172 OD1 ASP A 22 99.154 9.432 23.720 1.00 25.02 O ATOM 173 OD2 ASP A 22 96.979 9.541 23.524 1.00 29.44 O ATOM 0 H ASP A 22 100.443 8.259 25.646 1.00 18.32 H new ATOM 0 HA ASP A 22 99.078 6.028 25.184 1.00 18.45 H new ATOM 0 HB2 ASP A 22 97.498 6.948 23.695 1.00 21.78 H new ATOM 0 HB3 ASP A 22 97.275 7.514 25.131 1.00 21.78 H new ATOM 174 N ALA A 23 99.804 5.888 22.701 1.00 18.24 N ATOM 175 CA ALA A 23 100.679 5.530 21.593 1.00 14.95 C ATOM 176 C ALA A 23 100.758 6.593 20.503 1.00 16.11 C ATOM 177 O ALA A 23 101.841 6.931 20.026 1.00 15.18 O ATOM 178 CB ALA A 23 100.220 4.206 20.982 1.00 16.18 C ATOM 0 H ALA A 23 99.045 5.483 22.698 1.00 18.24 H new ATOM 0 HA ALA A 23 101.571 5.449 21.965 1.00 14.95 H new ATOM 0 HB1 ALA A 23 100.804 3.970 20.245 1.00 16.18 H new ATOM 0 HB2 ALA A 23 100.253 3.509 21.656 1.00 16.18 H new ATOM 0 HB3 ALA A 23 99.311 4.297 20.657 1.00 16.18 H new HETATM 179 N 62H A 24 99.613 7.124 20.105 1.00 13.53 N HETATM 180 CA 62H A 24 99.384 9.535 19.623 1.00 17.40 C HETATM 181 CB 62H A 24 99.609 8.138 19.074 1.00 15.35 C HETATM 182 O 62H A 24 101.515 10.524 19.284 1.00 16.89 O HETATM 183 C 62H A 24 100.661 10.189 20.092 1.00 16.82 C HETATM 184 CG 62H A 24 98.863 10.368 18.459 1.00 16.43 C ATOM 185 N THR A 25 100.785 10.370 21.406 1.00 13.96 N ATOM 186 CA THR A 25 101.964 10.991 22.015 1.00 15.62 C ATOM 187 C THR A 25 103.314 10.343 21.700 1.00 15.18 C ATOM 188 O THR A 25 104.252 11.032 21.277 1.00 16.47 O ATOM 189 CB THR A 25 101.824 11.046 23.552 1.00 18.31 C ATOM 190 OG1 THR A 25 100.595 11.695 23.900 1.00 25.28 O ATOM 191 CG2 THR A 25 102.987 11.811 24.167 1.00 21.40 C ATOM 0 H THR A 25 100.184 10.135 21.974 1.00 13.96 H new ATOM 0 HA THR A 25 101.978 11.872 21.609 1.00 15.62 H new ATOM 0 HB THR A 25 101.827 10.139 23.895 1.00 18.31 H new ATOM 0 HG1 THR A 25 99.971 11.132 23.902 1.00 25.28 H new ATOM 0 HG21 THR A 25 102.884 11.836 25.131 1.00 21.40 H new ATOM 0 HG22 THR A 25 103.820 11.368 23.943 1.00 21.40 H new ATOM 0 HG23 THR A 25 102.999 12.717 23.820 1.00 21.40 H new ATOM 192 N ALA A 26 103.435 9.040 21.926 1.00 10.72 N ATOM 193 CA ALA A 26 104.715 8.369 21.706 1.00 16.06 C ATOM 194 C ALA A 26 105.159 8.529 20.258 1.00 14.80 C ATOM 195 O ALA A 26 106.311 8.873 19.982 1.00 14.97 O ATOM 196 CB ALA A 26 104.626 6.886 22.076 1.00 15.84 C ATOM 0 H ALA A 26 102.800 8.531 22.203 1.00 10.72 H new ATOM 0 HA ALA A 26 105.376 8.785 22.281 1.00 16.06 H new ATOM 0 HB1 ALA A 26 105.485 6.462 21.922 1.00 15.84 H new ATOM 0 HB2 ALA A 26 104.386 6.800 23.012 1.00 15.84 H new ATOM 0 HB3 ALA A 26 103.951 6.456 21.528 1.00 15.84 H new ATOM 197 N GLU A 27 104.228 8.290 19.339 1.00 13.18 N ATOM 198 CA GLU A 27 104.489 8.417 17.906 1.00 15.14 C ATOM 199 C GLU A 27 104.890 9.836 17.482 1.00 19.42 C ATOM 200 O GLU A 27 105.917 10.029 16.832 1.00 14.29 O ATOM 201 CB GLU A 27 103.257 7.991 17.116 1.00 16.41 C ATOM 202 CG GLU A 27 103.434 8.031 15.607 1.00 19.87 C ATOM 203 CD GLU A 27 102.111 7.982 14.879 1.00 24.39 C ATOM 204 OE1 GLU A 27 101.067 8.157 15.542 1.00 22.99 O ATOM 205 OE2 GLU A 27 102.111 7.765 13.652 1.00 30.46 O ATOM 0 H GLU A 27 103.425 8.049 19.528 1.00 13.18 H new ATOM 0 HA GLU A 27 105.242 7.837 17.713 1.00 15.14 H new ATOM 0 HB2 GLU A 27 103.014 7.089 17.378 1.00 16.41 H new ATOM 0 HB3 GLU A 27 102.515 8.567 17.359 1.00 16.41 H new ATOM 0 HG2 GLU A 27 103.908 8.840 15.359 1.00 19.87 H new ATOM 0 HG3 GLU A 27 103.984 7.283 15.327 1.00 19.87 H new HETATM 206 N B3K A 28 104.077 10.818 17.852 1.00 15.24 N HETATM 207 CB B3K A 28 104.345 12.209 17.511 1.00 17.98 C HETATM 208 CG B3K A 28 103.005 12.828 17.123 1.00 18.98 C HETATM 209 CD B3K A 28 102.380 12.127 15.921 1.00 22.37 C HETATM 210 CE B3K A 28 101.178 12.910 15.394 1.00 26.08 C HETATM 211 CF B3K A 28 100.221 12.002 14.625 1.00 29.85 C HETATM 212 NZ B3K A 28 98.914 12.628 14.528 1.00 29.09 N HETATM 213 CA B3K A 28 104.866 12.993 18.700 1.00 14.95 C HETATM 214 C B3K A 28 106.352 12.869 18.929 1.00 17.59 C HETATM 215 O B3K A 28 107.167 13.398 18.194 1.00 16.20 O HETATM 0 HNZ2 B3K A 28 98.274 12.226 14.118 1.00 29.09 H new HETATM 0 HNZ1 B3K A 28 98.780 13.401 14.880 1.00 29.09 H new HETATM 0 HG3 B3K A 28 102.397 12.780 17.877 1.00 18.98 H new HETATM 0 HG2 B3K A 28 103.130 13.768 16.919 1.00 18.98 H new HETATM 0 HF2 B3K A 28 100.571 11.828 13.737 1.00 29.85 H new HETATM 0 HF1 B3K A 28 100.145 11.145 15.073 1.00 29.85 H new HETATM 0 HE3 B3K A 28 100.709 13.325 16.135 1.00 26.08 H new HETATM 0 HE2 B3K A 28 101.484 13.626 14.815 1.00 26.08 H new HETATM 0 HD3 B3K A 28 103.042 12.032 15.218 1.00 22.37 H new HETATM 0 HD2 B3K A 28 102.102 11.232 16.173 1.00 22.37 H new HETATM 0 HB B3K A 28 105.009 12.239 16.805 1.00 17.98 H new HETATM 0 HA2 B3K A 28 104.646 13.930 18.577 1.00 14.95 H new HETATM 0 HA1 B3K A 28 104.401 12.695 19.498 1.00 14.95 H new ATOM 216 N VAL A 29 106.695 12.146 19.982 1.00 17.74 N ATOM 217 CA VAL A 29 108.083 11.915 20.365 1.00 18.15 C ATOM 218 C VAL A 29 108.987 11.244 19.325 1.00 16.80 C ATOM 219 O VAL A 29 110.081 11.731 19.038 1.00 16.20 O ATOM 220 CB VAL A 29 108.121 11.083 21.652 1.00 16.50 C ATOM 221 CG1 VAL A 29 109.561 10.819 22.067 1.00 18.85 C ATOM 222 CG2 VAL A 29 107.351 11.789 22.763 1.00 20.39 C ATOM 0 H VAL A 29 106.124 11.770 20.503 1.00 17.74 H new ATOM 0 HA VAL A 29 108.449 12.807 20.475 1.00 18.15 H new ATOM 0 HB VAL A 29 107.693 10.228 21.486 1.00 16.50 H new ATOM 0 HG11 VAL A 29 109.572 10.292 22.882 1.00 18.85 H new ATOM 0 HG12 VAL A 29 110.017 10.333 21.362 1.00 18.85 H new ATOM 0 HG13 VAL A 29 110.013 11.663 22.222 1.00 18.85 H new ATOM 0 HG21 VAL A 29 107.383 11.253 23.571 1.00 20.39 H new ATOM 0 HG22 VAL A 29 107.752 12.655 22.935 1.00 20.39 H new ATOM 0 HG23 VAL A 29 106.428 11.909 22.491 1.00 20.39 H new ATOM 223 N PHE A 30 108.539 10.123 18.774 1.00 16.75 N ATOM 224 CA PHE A 30 109.403 9.300 17.938 1.00 14.53 C ATOM 225 C PHE A 30 109.554 9.831 16.513 1.00 19.02 C ATOM 226 O PHE A 30 110.664 9.924 15.997 1.00 17.77 O ATOM 227 CB PHE A 30 108.879 7.856 17.885 1.00 11.02 C ATOM 228 CG PHE A 30 109.054 7.084 19.165 1.00 14.81 C ATOM 229 CD1 PHE A 30 110.052 7.413 20.067 1.00 14.50 C ATOM 230 CD2 PHE A 30 108.215 6.017 19.463 1.00 12.22 C ATOM 231 CE1 PHE A 30 110.207 6.701 21.242 1.00 14.85 C ATOM 232 CE2 PHE A 30 108.366 5.308 20.641 1.00 10.91 C ATOM 233 CZ PHE A 30 109.364 5.635 21.524 1.00 13.02 C ATOM 0 H PHE A 30 107.740 9.821 18.871 1.00 16.75 H new ATOM 0 HA PHE A 30 110.280 9.328 18.351 1.00 14.53 H new ATOM 0 HB2 PHE A 30 107.936 7.874 17.657 1.00 11.02 H new ATOM 0 HB3 PHE A 30 109.335 7.384 17.171 1.00 11.02 H new ATOM 0 HD1 PHE A 30 110.625 8.121 19.880 1.00 14.50 H new ATOM 0 HD2 PHE A 30 107.545 5.777 18.864 1.00 12.22 H new ATOM 0 HE1 PHE A 30 110.876 6.936 21.843 1.00 14.85 H new ATOM 0 HE2 PHE A 30 107.788 4.606 20.836 1.00 10.91 H new ATOM 0 HZ PHE A 30 109.475 5.145 22.307 1.00 13.02 H new HETATM 234 N B3K A 31 108.436 10.175 15.887 1.00 15.25 N HETATM 235 CB B3K A 31 108.431 10.688 14.548 1.00 18.79 C HETATM 236 CG B3K A 31 107.131 10.202 13.918 1.00 18.38 C HETATM 237 CD B3K A 31 106.963 10.660 12.475 1.00 24.00 C HETATM 238 CE B3K A 31 106.353 9.542 11.639 1.00 24.02 C HETATM 239 CF B3K A 31 104.832 9.572 11.649 1.00 30.71 C HETATM 240 NZ B3K A 31 104.342 9.389 10.293 1.00 39.24 N HETATM 241 CA B3K A 31 108.416 12.216 14.565 1.00 18.20 C HETATM 242 C B3K A 31 109.756 12.854 14.860 1.00 20.80 C HETATM 243 O B3K A 31 110.701 12.755 14.088 1.00 21.74 O HETATM 0 HNZ2 B3K A 31 103.496 9.383 10.139 1.00 39.24 H new HETATM 0 HNZ1 B3K A 31 104.898 9.287 9.645 1.00 39.24 H new HETATM 0 HG3 B3K A 31 107.104 9.233 13.950 1.00 18.38 H new HETATM 0 HG2 B3K A 31 106.382 10.524 14.444 1.00 18.38 H new HETATM 0 HF2 B3K A 31 104.488 8.873 12.226 1.00 30.71 H new HETATM 0 HF1 B3K A 31 104.517 10.416 12.007 1.00 30.71 H new HETATM 0 HE3 B3K A 31 106.669 9.616 10.725 1.00 24.02 H new HETATM 0 HE2 B3K A 31 106.659 8.686 11.977 1.00 24.02 H new HETATM 0 HD3 B3K A 31 106.395 11.445 12.441 1.00 24.00 H new HETATM 0 HD2 B3K A 31 107.823 10.916 12.107 1.00 24.00 H new HETATM 0 HB B3K A 31 109.217 10.392 14.062 1.00 18.79 H new HETATM 0 HA2 B3K A 31 108.101 12.535 13.704 1.00 18.20 H new HETATM 0 HA1 B3K A 31 107.775 12.514 15.229 1.00 18.20 H new ATOM 244 N GLN A 32 109.819 13.517 16.007 1.00 21.86 N ATOM 245 CA GLN A 32 111.021 14.205 16.479 1.00 25.26 C ATOM 246 C GLN A 32 112.323 13.403 16.578 1.00 26.62 C ATOM 247 O GLN A 32 113.372 13.865 16.117 1.00 29.57 O ATOM 248 CB GLN A 32 110.729 14.830 17.847 1.00 28.96 C ATOM 249 CG GLN A 32 111.722 15.898 18.226 1.00 32.38 C ATOM 250 CD GLN A 32 112.020 16.820 17.064 1.00 37.04 C ATOM 251 OE1 GLN A 32 111.132 17.513 16.558 1.00 40.24 O ATOM 252 NE2 GLN A 32 113.271 16.822 16.620 1.00 33.28 N ATOM 0 H GLN A 32 109.152 13.583 16.546 1.00 21.86 H new ATOM 0 HA GLN A 32 111.200 14.851 15.778 1.00 25.26 H new ATOM 0 HB2 GLN A 32 109.837 15.212 17.840 1.00 28.96 H new ATOM 0 HB3 GLN A 32 110.735 14.135 18.523 1.00 28.96 H new ATOM 0 HG2 GLN A 32 111.374 16.415 18.969 1.00 32.38 H new ATOM 0 HG3 GLN A 32 112.544 15.483 18.530 1.00 32.38 H new ATOM 0 HE21 GLN A 32 113.862 16.325 16.998 1.00 33.28 H new ATOM 0 HE22 GLN A 32 113.490 17.320 15.954 1.00 33.28 H new ATOM 253 N TYR A 33 112.274 12.220 17.180 1.00 20.98 N ATOM 254 CA TYR A 33 113.501 11.464 17.429 1.00 20.59 C ATOM 255 C TYR A 33 114.176 10.980 16.146 1.00 23.14 C ATOM 256 O TYR A 33 115.394 11.103 15.988 1.00 18.48 O ATOM 257 CB TYR A 33 113.216 10.266 18.329 1.00 17.83 C ATOM 258 CG TYR A 33 114.460 9.588 18.846 1.00 19.53 C ATOM 259 CD1 TYR A 33 115.090 10.035 19.998 1.00 20.25 C ATOM 260 CD2 TYR A 33 115.007 8.497 18.180 1.00 17.78 C ATOM 261 CE1 TYR A 33 116.231 9.409 20.474 1.00 22.48 C ATOM 262 CE2 TYR A 33 116.146 7.875 18.653 1.00 20.56 C ATOM 263 CZ TYR A 33 116.752 8.337 19.800 1.00 19.83 C ATOM 264 OH TYR A 33 117.886 7.716 20.276 1.00 27.19 O ATOM 0 H TYR A 33 111.552 11.839 17.450 1.00 20.98 H new ATOM 0 HA TYR A 33 114.112 12.076 17.868 1.00 20.59 H new ATOM 0 HB2 TYR A 33 112.679 10.558 19.082 1.00 17.83 H new ATOM 0 HB3 TYR A 33 112.686 9.620 17.836 1.00 17.83 H new ATOM 0 HD1 TYR A 33 114.742 10.765 20.457 1.00 20.25 H new ATOM 0 HD2 TYR A 33 114.600 8.182 17.405 1.00 17.78 H new ATOM 0 HE1 TYR A 33 116.642 9.716 21.250 1.00 22.48 H new ATOM 0 HE2 TYR A 33 116.503 7.146 18.198 1.00 20.56 H new ATOM 0 HH TYR A 33 117.814 6.885 20.175 1.00 27.19 H new ATOM 265 N ALA A 34 113.393 10.409 15.239 1.00 20.58 N ATOM 266 CA ALA A 34 113.952 9.878 14.004 1.00 20.93 C ATOM 267 C ALA A 34 114.412 11.018 13.100 1.00 23.60 C ATOM 268 O ALA A 34 115.502 10.969 12.525 1.00 24.09 O ATOM 269 CB ALA A 34 112.936 9.005 13.289 1.00 21.49 C ATOM 0 H ALA A 34 112.541 10.319 15.319 1.00 20.58 H new ATOM 0 HA ALA A 34 114.721 9.329 14.224 1.00 20.93 H new ATOM 0 HB1 ALA A 34 113.325 8.660 12.470 1.00 21.49 H new ATOM 0 HB2 ALA A 34 112.684 8.265 13.863 1.00 21.49 H new ATOM 0 HB3 ALA A 34 112.149 9.531 13.077 1.00 21.49 H new HETATM 270 OE1 B3X A 35 110.946 11.913 11.146 1.00 35.55 O HETATM 271 CD B3X A 35 111.965 12.449 10.730 1.00 32.73 C HETATM 272 NE2 B3X A 35 112.593 12.053 9.632 1.00 33.49 N HETATM 273 CG B3X A 35 112.578 13.622 11.455 1.00 29.58 C HETATM 274 CB B3X A 35 113.864 13.197 12.160 1.00 26.85 C HETATM 275 N B3X A 35 113.571 12.039 12.983 1.00 22.06 N HETATM 276 CA B3X A 35 114.254 14.377 13.035 1.00 26.00 C HETATM 277 C B3X A 35 115.705 14.377 13.447 1.00 26.96 C HETATM 278 O B3X A 35 116.599 14.368 12.615 1.00 26.53 O HETATM 0 HE22 B3X A 35 113.307 12.458 9.375 1.00 33.49 H new HETATM 0 HE21 B3X A 35 112.287 11.391 9.177 1.00 33.49 H new HETATM 0 HG3 B3X A 35 111.948 13.975 12.103 1.00 29.58 H new HETATM 0 HG2 B3X A 35 112.767 14.336 10.826 1.00 29.58 H new HETATM 0 HB B3X A 35 114.576 12.965 11.544 1.00 26.85 H new HETATM 0 HA2 B3X A 35 114.062 15.200 12.558 1.00 26.00 H new HETATM 0 HA1 B3X A 35 113.700 14.375 13.832 1.00 26.00 H new ATOM 279 N ASP A 36 115.917 14.388 14.763 1.00 30.25 N ATOM 280 CA ASP A 36 117.241 14.390 15.382 1.00 27.16 C ATOM 281 C ASP A 36 118.256 13.429 14.774 1.00 25.80 C ATOM 282 O ASP A 36 119.435 13.759 14.681 1.00 29.72 O ATOM 283 CB ASP A 36 117.115 14.086 16.879 1.00 30.12 C ATOM 284 CG ASP A 36 116.251 15.099 17.612 1.00 37.77 C ATOM 285 OD1 ASP A 36 115.958 16.171 17.033 1.00 40.76 O ATOM 286 OD2 ASP A 36 115.872 14.826 18.772 1.00 44.44 O ATOM 0 H ASP A 36 115.276 14.395 15.336 1.00 30.25 H new ATOM 0 HA ASP A 36 117.587 15.281 15.216 1.00 27.16 H new ATOM 0 HB2 ASP A 36 116.737 13.200 16.995 1.00 30.12 H new ATOM 0 HB3 ASP A 36 117.999 14.072 17.278 1.00 30.12 H new ATOM 287 N ASN A 37 117.816 12.247 14.361 1.00 23.90 N ATOM 288 CA ASN A 37 118.758 11.237 13.878 1.00 22.99 C ATOM 289 C ASN A 37 118.906 11.190 12.362 1.00 20.73 C ATOM 290 O ASN A 37 119.725 10.433 11.835 1.00 25.59 O ATOM 291 CB ASN A 37 118.358 9.864 14.400 1.00 24.67 C ATOM 292 CG ASN A 37 118.717 9.683 15.862 1.00 30.05 C ATOM 293 OD1 ASN A 37 119.792 9.178 16.187 1.00 30.99 O ATOM 294 ND2 ASN A 37 117.829 10.116 16.752 1.00 28.90 N ATOM 0 H ASN A 37 116.990 12.009 14.351 1.00 23.90 H new ATOM 0 HA ASN A 37 119.626 11.497 14.223 1.00 22.99 H new ATOM 0 HB2 ASN A 37 117.403 9.741 14.285 1.00 24.67 H new ATOM 0 HB3 ASN A 37 118.797 9.178 13.873 1.00 24.67 H new ATOM 0 HD21 ASN A 37 117.995 10.049 17.593 1.00 28.90 H new ATOM 0 HD22 ASN A 37 117.088 10.463 16.487 1.00 28.90 H new ATOM 295 N GLY A 38 118.118 11.999 11.662 1.00 22.74 N ATOM 296 CA GLY A 38 118.191 12.067 10.212 1.00 26.55 C ATOM 297 C GLY A 38 117.794 10.763 9.547 1.00 26.95 C ATOM 298 O GLY A 38 118.402 10.349 8.559 1.00 25.68 O ATOM 0 H GLY A 38 117.531 12.520 12.013 1.00 22.74 H new ATOM 0 HA2 GLY A 38 117.611 12.777 9.895 1.00 26.55 H new ATOM 0 HA3 GLY A 38 119.095 12.299 9.947 1.00 26.55 H new ATOM 299 N VAL A 39 116.774 10.111 10.096 1.00 24.55 N ATOM 300 CA VAL A 39 116.257 8.875 9.527 1.00 25.52 C ATOM 301 C VAL A 39 114.827 9.069 9.043 1.00 31.25 C ATOM 302 O VAL A 39 113.874 8.960 9.817 1.00 32.54 O ATOM 303 CB VAL A 39 116.291 7.720 10.542 1.00 29.45 C ATOM 304 CG1 VAL A 39 115.838 6.418 9.890 1.00 28.38 C ATOM 305 CG2 VAL A 39 117.684 7.567 11.123 1.00 27.98 C ATOM 0 H VAL A 39 116.365 10.372 10.806 1.00 24.55 H new ATOM 0 HA VAL A 39 116.831 8.645 8.779 1.00 25.52 H new ATOM 0 HB VAL A 39 115.677 7.929 11.264 1.00 29.45 H new ATOM 0 HG11 VAL A 39 115.866 5.702 10.544 1.00 28.38 H new ATOM 0 HG12 VAL A 39 114.931 6.519 9.560 1.00 28.38 H new ATOM 0 HG13 VAL A 39 116.428 6.204 9.151 1.00 28.38 H new ATOM 0 HG21 VAL A 39 117.690 6.836 11.761 1.00 27.98 H new ATOM 0 HG22 VAL A 39 118.314 7.379 10.409 1.00 27.98 H new ATOM 0 HG23 VAL A 39 117.940 8.388 11.571 1.00 27.98 H new ATOM 306 N ASP A 40 114.684 9.379 7.760 1.00 33.17 N ATOM 307 CA ASP A 40 113.372 9.442 7.134 1.00 30.83 C ATOM 308 C ASP A 40 113.053 8.056 6.579 1.00 33.65 C ATOM 309 O ASP A 40 113.879 7.453 5.901 1.00 34.28 O ATOM 310 CB ASP A 40 113.351 10.509 6.039 1.00 32.79 C ATOM 311 CG ASP A 40 112.016 10.588 5.311 1.00 42.58 C ATOM 312 OD1 ASP A 40 110.970 10.260 5.908 1.00 41.58 O ATOM 313 OD2 ASP A 40 112.014 10.991 4.130 1.00 48.71 O ATOM 0 H ASP A 40 115.339 9.557 7.232 1.00 33.17 H new ATOM 0 HA ASP A 40 112.695 9.695 7.781 1.00 30.83 H new ATOM 0 HB2 ASP A 40 113.551 11.373 6.432 1.00 32.79 H new ATOM 0 HB3 ASP A 40 114.053 10.320 5.397 1.00 32.79 H new ATOM 314 N GLY A 41 111.872 7.534 6.887 1.00 26.70 N ATOM 315 CA GLY A 41 111.540 6.187 6.470 1.00 25.10 C ATOM 316 C GLY A 41 110.068 5.862 6.597 1.00 25.33 C ATOM 317 O GLY A 41 109.243 6.745 6.838 1.00 25.01 O ATOM 0 H GLY A 41 111.258 7.940 7.331 1.00 26.70 H new ATOM 0 HA2 GLY A 41 111.812 6.065 5.547 1.00 25.10 H new ATOM 0 HA3 GLY A 41 112.050 5.556 7.002 1.00 25.10 H new ATOM 318 N GLU A 42 109.735 4.589 6.426 1.00 19.80 N ATOM 319 CA GLU A 42 108.350 4.163 6.540 1.00 23.78 C ATOM 320 C GLU A 42 108.082 3.604 7.931 1.00 19.67 C ATOM 321 O GLU A 42 108.933 2.936 8.526 1.00 19.31 O ATOM 322 CB GLU A 42 108.007 3.136 5.468 1.00 22.38 C ATOM 323 CG GLU A 42 108.659 1.788 5.655 1.00 23.66 C ATOM 324 CD GLU A 42 108.627 0.984 4.379 1.00 29.00 C ATOM 325 OE1 GLU A 42 108.436 -0.250 4.433 1.00 29.14 O ATOM 326 OE2 GLU A 42 108.791 1.612 3.315 1.00 36.50 O ATOM 0 H GLU A 42 110.293 3.960 6.244 1.00 19.80 H new ATOM 0 HA GLU A 42 107.780 4.936 6.404 1.00 23.78 H new ATOM 0 HB2 GLU A 42 107.045 3.016 5.448 1.00 22.38 H new ATOM 0 HB3 GLU A 42 108.267 3.490 4.603 1.00 22.38 H new ATOM 0 HG2 GLU A 42 109.578 1.907 5.942 1.00 23.66 H new ATOM 0 HG3 GLU A 42 108.203 1.300 6.359 1.00 23.66 H new ATOM 327 N TRP A 43 106.888 3.881 8.438 1.00 17.21 N ATOM 328 CA TRP A 43 106.586 3.682 9.848 1.00 17.15 C ATOM 329 C TRP A 43 105.537 2.607 10.094 1.00 17.31 C ATOM 330 O TRP A 43 104.450 2.650 9.514 1.00 15.49 O ATOM 331 CB TRP A 43 106.108 5.001 10.460 1.00 18.64 C ATOM 332 CG TRP A 43 107.191 5.998 10.648 1.00 21.57 C ATOM 333 CD1 TRP A 43 107.756 6.790 9.693 1.00 19.98 C ATOM 334 CD2 TRP A 43 107.833 6.319 11.882 1.00 19.92 C ATOM 335 NE1 TRP A 43 108.728 7.585 10.260 1.00 21.50 N ATOM 336 CE2 TRP A 43 108.801 7.312 11.598 1.00 20.47 C ATOM 337 CE3 TRP A 43 107.705 5.861 13.194 1.00 20.16 C ATOM 338 CZ2 TRP A 43 109.616 7.857 12.588 1.00 21.05 C ATOM 339 CZ3 TRP A 43 108.518 6.395 14.173 1.00 18.26 C ATOM 340 CH2 TRP A 43 109.460 7.390 13.866 1.00 20.57 C ATOM 0 H TRP A 43 106.231 4.189 7.976 1.00 17.21 H new ATOM 0 HA TRP A 43 107.406 3.380 10.269 1.00 17.15 H new ATOM 0 HB2 TRP A 43 105.423 5.383 9.890 1.00 18.64 H new ATOM 0 HB3 TRP A 43 105.694 4.819 11.318 1.00 18.64 H new ATOM 0 HD1 TRP A 43 107.521 6.793 8.793 1.00 19.98 H new ATOM 0 HE1 TRP A 43 109.211 8.160 9.840 1.00 21.50 H new ATOM 0 HE3 TRP A 43 107.081 5.205 13.406 1.00 20.16 H new ATOM 0 HZ2 TRP A 43 110.243 8.514 12.388 1.00 21.05 H new ATOM 0 HZ3 TRP A 43 108.441 6.091 15.049 1.00 18.26 H new ATOM 0 HH2 TRP A 43 109.990 7.740 14.546 1.00 20.57 H new ATOM 341 N THR A 44 105.868 1.655 10.964 1.00 15.62 N ATOM 342 CA THR A 44 104.903 0.661 11.420 1.00 16.71 C ATOM 343 C THR A 44 104.834 0.629 12.944 1.00 14.75 C ATOM 344 O THR A 44 105.756 1.073 13.638 1.00 12.60 O ATOM 345 CB THR A 44 105.243 -0.753 10.907 1.00 14.80 C ATOM 346 OG1 THR A 44 106.613 -1.055 11.205 1.00 19.00 O ATOM 347 CG2 THR A 44 105.028 -0.848 9.404 1.00 21.55 C ATOM 0 H THR A 44 106.653 1.568 11.304 1.00 15.62 H new ATOM 0 HA THR A 44 104.043 0.924 11.057 1.00 16.71 H new ATOM 0 HB THR A 44 104.658 -1.388 11.348 1.00 14.80 H new ATOM 0 HG1 THR A 44 106.882 -0.555 11.824 1.00 19.00 H new ATOM 0 HG21 THR A 44 105.247 -1.743 9.102 1.00 21.55 H new ATOM 0 HG22 THR A 44 104.100 -0.655 9.197 1.00 21.55 H new ATOM 0 HG23 THR A 44 105.600 -0.206 8.954 1.00 21.55 H new ATOM 348 N TYR A 45 103.724 0.116 13.460 1.00 16.22 N ATOM 349 CA TYR A 45 103.557 -0.046 14.902 1.00 13.71 C ATOM 350 C TYR A 45 103.088 -1.452 15.224 1.00 14.56 C ATOM 351 O TYR A 45 102.288 -2.034 14.492 1.00 15.62 O ATOM 352 CB TYR A 45 102.562 0.969 15.451 1.00 13.57 C ATOM 353 CG TYR A 45 102.322 0.888 16.958 1.00 12.94 C ATOM 354 CD1 TYR A 45 103.358 1.088 17.858 1.00 13.59 C ATOM 355 CD2 TYR A 45 101.053 0.649 17.465 1.00 15.81 C ATOM 356 CE1 TYR A 45 103.140 1.036 19.227 1.00 14.33 C ATOM 357 CE2 TYR A 45 100.819 0.597 18.834 1.00 15.92 C ATOM 358 CZ TYR A 45 101.870 0.791 19.706 1.00 14.43 C ATOM 359 OH TYR A 45 101.653 0.745 21.061 1.00 11.92 O ATOM 0 H TYR A 45 103.052 -0.146 12.992 1.00 16.22 H new ATOM 0 HA TYR A 45 104.418 0.106 15.323 1.00 13.71 H new ATOM 0 HB2 TYR A 45 102.877 1.860 15.235 1.00 13.57 H new ATOM 0 HB3 TYR A 45 101.714 0.850 14.995 1.00 13.57 H new ATOM 0 HD1 TYR A 45 104.214 1.260 17.538 1.00 13.59 H new ATOM 0 HD2 TYR A 45 100.344 0.521 16.877 1.00 15.81 H new ATOM 0 HE1 TYR A 45 103.846 1.166 19.818 1.00 14.33 H new ATOM 0 HE2 TYR A 45 99.963 0.433 19.159 1.00 15.92 H new ATOM 0 HH TYR A 45 102.031 1.400 21.428 1.00 11.92 H new ATOM 360 N ASP A 46 103.599 -1.990 16.323 1.00 14.14 N ATOM 361 CA ASP A 46 103.150 -3.269 16.839 1.00 16.25 C ATOM 362 C ASP A 46 102.568 -3.069 18.233 1.00 17.24 C ATOM 363 O ASP A 46 103.313 -2.846 19.184 1.00 14.66 O ATOM 364 CB ASP A 46 104.305 -4.263 16.878 1.00 15.70 C ATOM 365 CG ASP A 46 103.880 -5.610 17.408 1.00 20.28 C ATOM 366 OD1 ASP A 46 103.022 -6.238 16.764 1.00 24.17 O ATOM 367 OD2 ASP A 46 104.396 -6.028 18.460 1.00 22.12 O ATOM 0 H ASP A 46 104.219 -1.620 16.791 1.00 14.14 H new ATOM 0 HA ASP A 46 102.465 -3.630 16.255 1.00 16.25 H new ATOM 0 HB2 ASP A 46 104.669 -4.369 15.985 1.00 15.70 H new ATOM 0 HB3 ASP A 46 105.016 -3.908 17.434 1.00 15.70 H new ATOM 368 N ASP A 47 101.247 -3.143 18.368 1.00 17.56 N ATOM 369 CA AASP A 47 100.615 -2.860 19.653 0.59 19.09 C ATOM 370 CA BASP A 47 100.593 -2.867 19.642 0.41 19.11 C ATOM 371 C ASP A 47 100.926 -3.933 20.697 1.00 18.17 C ATOM 372 O ASP A 47 100.977 -3.648 21.886 1.00 17.37 O ATOM 373 CB AASP A 47 99.091 -2.684 19.488 0.59 20.45 C ATOM 374 CB BASP A 47 99.072 -2.753 19.431 0.41 20.29 C ATOM 375 CG AASP A 47 98.381 -3.938 18.974 0.59 24.68 C ATOM 376 CG BASP A 47 98.351 -2.230 20.653 0.41 21.77 C ATOM 377 OD1AASP A 47 98.987 -5.029 18.899 0.59 27.26 O ATOM 378 OD1BASP A 47 99.046 -1.859 21.617 0.41 27.26 O ATOM 379 OD2AASP A 47 97.174 -3.827 18.655 0.59 28.97 O ATOM 380 OD2BASP A 47 97.099 -2.170 20.658 0.41 29.60 O ATOM 0 H AASP A 47 100.704 -3.353 17.735 0.59 17.56 H new ATOM 0 H BASP A 47 100.710 -3.353 17.730 0.41 17.56 H new ATOM 0 HA AASP A 47 100.990 -2.026 19.978 0.59 19.11 H new ATOM 0 HA BASP A 47 100.930 -2.022 19.980 0.41 19.11 H new ATOM 0 HB2AASP A 47 98.708 -2.432 20.343 0.59 20.29 H new ATOM 0 HB2BASP A 47 98.897 -2.165 18.680 0.41 20.29 H new ATOM 0 HB3AASP A 47 98.922 -1.952 18.875 0.59 20.29 H new ATOM 0 HB3BASP A 47 98.715 -3.624 19.198 0.41 20.29 H new ATOM 381 N ALA A 48 101.159 -5.163 20.251 1.00 13.49 N ATOM 382 CA ALA A 48 101.501 -6.233 21.181 1.00 17.93 C ATOM 383 C ALA A 48 102.752 -5.893 21.996 1.00 15.86 C ATOM 384 O ALA A 48 102.826 -6.198 23.187 1.00 17.84 O ATOM 385 CB ALA A 48 101.698 -7.550 20.436 1.00 16.86 C ATOM 0 H ALA A 48 101.125 -5.397 19.424 1.00 13.49 H new ATOM 0 HA ALA A 48 100.760 -6.329 21.799 1.00 17.93 H new ATOM 0 HB1 ALA A 48 101.925 -8.249 21.069 1.00 16.86 H new ATOM 0 HB2 ALA A 48 100.879 -7.786 19.973 1.00 16.86 H new ATOM 0 HB3 ALA A 48 102.416 -7.453 19.791 1.00 16.86 H new ATOM 386 N THR A 49 103.735 -5.264 21.358 1.00 14.22 N ATOM 387 CA THR A 49 104.996 -4.945 22.036 1.00 14.59 C ATOM 388 C THR A 49 105.192 -3.446 22.258 1.00 15.08 C ATOM 389 O THR A 49 106.263 -3.001 22.710 1.00 10.94 O ATOM 390 CB THR A 49 106.203 -5.473 21.254 1.00 17.13 C ATOM 391 OG1 THR A 49 106.160 -4.985 19.904 1.00 14.12 O ATOM 392 CG2 THR A 49 106.180 -6.982 21.225 1.00 17.11 C ATOM 0 H THR A 49 103.696 -5.013 20.536 1.00 14.22 H new ATOM 0 HA THR A 49 104.937 -5.382 22.900 1.00 14.59 H new ATOM 0 HB THR A 49 107.013 -5.166 21.690 1.00 17.13 H new ATOM 0 HG1 THR A 49 105.761 -5.541 19.417 1.00 14.12 H new ATOM 0 HG21 THR A 49 106.947 -7.308 20.728 1.00 17.11 H new ATOM 0 HG22 THR A 49 106.214 -7.324 22.132 1.00 17.11 H new ATOM 0 HG23 THR A 49 105.365 -7.285 20.796 1.00 17.11 H new ATOM 393 N LYS A 50 104.147 -2.682 21.961 1.00 10.99 N ATOM 394 CA LYS A 50 104.181 -1.226 22.062 1.00 13.00 C ATOM 395 C LYS A 50 105.443 -0.672 21.417 1.00 14.84 C ATOM 396 O LYS A 50 106.134 0.171 22.000 1.00 15.02 O ATOM 397 CB LYS A 50 104.082 -0.786 23.528 1.00 14.18 C ATOM 398 CG LYS A 50 102.670 -0.877 24.105 1.00 14.72 C ATOM 399 CD LYS A 50 102.612 -0.246 25.484 1.00 15.99 C ATOM 400 CE LYS A 50 101.172 -0.051 25.943 1.00 23.64 C ATOM 401 NZ LYS A 50 100.353 -1.283 25.769 1.00 25.77 N ATOM 0 H LYS A 50 103.392 -2.995 21.693 1.00 10.99 H new ATOM 0 HA LYS A 50 103.416 -0.869 21.585 1.00 13.00 H new ATOM 0 HB2 LYS A 50 104.677 -1.335 24.063 1.00 14.18 H new ATOM 0 HB3 LYS A 50 104.395 0.129 23.604 1.00 14.18 H new ATOM 0 HG2 LYS A 50 102.045 -0.430 23.513 1.00 14.72 H new ATOM 0 HG3 LYS A 50 102.396 -1.806 24.158 1.00 14.72 H new ATOM 0 HD2 LYS A 50 103.083 -0.808 26.119 1.00 15.99 H new ATOM 0 HD3 LYS A 50 103.068 0.610 25.470 1.00 15.99 H new ATOM 0 HE2 LYS A 50 101.165 0.211 26.877 1.00 23.64 H new ATOM 0 HE3 LYS A 50 100.770 0.676 25.442 1.00 23.64 H new ATOM 0 HZ1 LYS A 50 99.581 -1.190 26.201 1.00 25.77 H new ATOM 0 HZ2 LYS A 50 100.194 -1.414 24.903 1.00 25.77 H new ATOM 0 HZ3 LYS A 50 100.794 -1.982 26.099 1.00 25.77 H new ATOM 402 N THR A 51 105.727 -1.149 20.207 1.00 13.10 N ATOM 403 CA THR A 51 106.978 -0.821 19.539 1.00 13.00 C ATOM 404 C THR A 51 106.765 -0.260 18.143 1.00 12.97 C ATOM 405 O THR A 51 106.135 -0.896 17.297 1.00 15.76 O ATOM 406 CB THR A 51 107.892 -2.056 19.432 1.00 14.23 C ATOM 407 OG1 THR A 51 108.227 -2.517 20.742 1.00 12.40 O ATOM 408 CG2 THR A 51 109.181 -1.700 18.681 1.00 16.92 C ATOM 0 H THR A 51 105.206 -1.665 19.757 1.00 13.10 H new ATOM 0 HA THR A 51 107.398 -0.140 20.087 1.00 13.00 H new ATOM 0 HB THR A 51 107.421 -2.751 18.946 1.00 14.23 H new ATOM 0 HG1 THR A 51 107.528 -2.580 21.204 1.00 12.40 H new ATOM 0 HG21 THR A 51 109.748 -2.485 18.620 1.00 16.92 H new ATOM 0 HG22 THR A 51 108.961 -1.391 17.788 1.00 16.92 H new ATOM 0 HG23 THR A 51 109.651 -0.999 19.159 1.00 16.92 H new ATOM 409 N PHE A 52 107.301 0.935 17.916 1.00 12.79 N ATOM 410 CA PHE A 52 107.329 1.546 16.598 1.00 13.64 C ATOM 411 C PHE A 52 108.595 1.142 15.863 1.00 12.74 C ATOM 412 O PHE A 52 109.635 0.926 16.476 1.00 14.97 O ATOM 413 CB PHE A 52 107.272 3.075 16.702 1.00 10.75 C ATOM 414 CG PHE A 52 105.961 3.607 17.191 1.00 12.55 C ATOM 415 CD1 PHE A 52 105.715 3.742 18.544 1.00 10.19 C ATOM 416 CD2 PHE A 52 104.979 3.985 16.288 1.00 13.35 C ATOM 417 CE1 PHE A 52 104.501 4.234 18.995 1.00 16.46 C ATOM 418 CE2 PHE A 52 103.770 4.484 16.732 1.00 13.95 C ATOM 419 CZ PHE A 52 103.532 4.603 18.086 1.00 13.52 C ATOM 0 H PHE A 52 107.661 1.416 18.531 1.00 12.79 H new ATOM 0 HA PHE A 52 106.552 1.236 16.107 1.00 13.64 H new ATOM 0 HB2 PHE A 52 107.975 3.375 17.299 1.00 10.75 H new ATOM 0 HB3 PHE A 52 107.459 3.456 15.830 1.00 10.75 H new ATOM 0 HD1 PHE A 52 106.371 3.500 19.158 1.00 10.19 H new ATOM 0 HD2 PHE A 52 105.136 3.902 15.375 1.00 13.35 H new ATOM 0 HE1 PHE A 52 104.340 4.315 19.907 1.00 16.46 H new ATOM 0 HE2 PHE A 52 103.118 4.739 16.120 1.00 13.95 H new ATOM 0 HZ PHE A 52 102.716 4.933 18.386 1.00 13.52 H new ATOM 420 N THR A 53 108.505 1.031 14.546 1.00 10.13 N ATOM 421 CA THR A 53 109.700 0.813 13.749 1.00 13.52 C ATOM 422 C THR A 53 109.695 1.776 12.584 1.00 14.93 C ATOM 423 O THR A 53 108.678 1.944 11.903 1.00 15.69 O ATOM 424 CB THR A 53 109.796 -0.638 13.229 1.00 17.56 C ATOM 425 OG1 THR A 53 109.785 -1.541 14.336 1.00 18.02 O ATOM 426 CG2 THR A 53 111.074 -0.836 12.450 1.00 17.30 C ATOM 0 H THR A 53 107.772 1.078 14.099 1.00 10.13 H new ATOM 0 HA THR A 53 110.473 0.967 14.315 1.00 13.52 H new ATOM 0 HB THR A 53 109.038 -0.810 12.648 1.00 17.56 H new ATOM 0 HG1 THR A 53 109.017 -1.560 14.675 1.00 18.02 H new ATOM 0 HG21 THR A 53 111.120 -1.751 12.130 1.00 17.30 H new ATOM 0 HG22 THR A 53 111.090 -0.229 11.694 1.00 17.30 H new ATOM 0 HG23 THR A 53 111.835 -0.656 13.025 1.00 17.30 H new ATOM 427 N VAL A 54 110.821 2.444 12.379 1.00 15.15 N ATOM 428 CA VAL A 54 110.991 3.239 11.179 1.00 17.35 C ATOM 429 C VAL A 54 112.066 2.581 10.324 1.00 18.26 C ATOM 430 O VAL A 54 113.166 2.270 10.796 1.00 16.37 O ATOM 431 CB VAL A 54 111.353 4.712 11.492 1.00 14.90 C ATOM 432 CG1 VAL A 54 112.564 4.792 12.412 1.00 16.60 C ATOM 433 CG2 VAL A 54 111.596 5.480 10.203 1.00 19.31 C ATOM 0 H VAL A 54 111.491 2.449 12.918 1.00 15.15 H new ATOM 0 HA VAL A 54 110.149 3.269 10.699 1.00 17.35 H new ATOM 0 HB VAL A 54 110.605 5.120 11.955 1.00 14.90 H new ATOM 0 HG11 VAL A 54 112.772 5.722 12.594 1.00 16.60 H new ATOM 0 HG12 VAL A 54 112.368 4.336 13.245 1.00 16.60 H new ATOM 0 HG13 VAL A 54 113.325 4.369 11.984 1.00 16.60 H new ATOM 0 HG21 VAL A 54 111.822 6.400 10.412 1.00 19.31 H new ATOM 0 HG22 VAL A 54 112.328 5.071 9.715 1.00 19.31 H new ATOM 0 HG23 VAL A 54 110.794 5.460 9.658 1.00 19.31 H new ATOM 434 N THR A 55 111.729 2.344 9.064 1.00 16.89 N ATOM 435 CA THR A 55 112.608 1.598 8.183 1.00 20.23 C ATOM 436 C THR A 55 112.898 2.401 6.924 1.00 22.24 C ATOM 437 O THR A 55 111.986 2.830 6.217 1.00 21.89 O ATOM 438 CB THR A 55 112.001 0.235 7.810 1.00 22.41 C ATOM 439 OG1 THR A 55 112.020 -0.620 8.957 1.00 21.40 O ATOM 440 CG2 THR A 55 112.797 -0.418 6.692 1.00 25.97 C ATOM 0 H THR A 55 110.995 2.607 8.701 1.00 16.89 H new ATOM 0 HA THR A 55 113.439 1.438 8.658 1.00 20.23 H new ATOM 0 HB THR A 55 111.090 0.373 7.508 1.00 22.41 H new ATOM 0 HG1 THR A 55 112.704 -1.107 8.932 1.00 21.40 H new ATOM 0 HG21 THR A 55 112.401 -1.275 6.470 1.00 25.97 H new ATOM 0 HG22 THR A 55 112.786 0.155 5.909 1.00 25.97 H new ATOM 0 HG23 THR A 55 113.713 -0.551 6.982 1.00 25.97 H new ATOM 441 N GLU A 56 114.180 2.612 6.663 1.00 25.81 N ATOM 442 CA GLU A 56 114.615 3.425 5.536 1.00 25.70 C ATOM 443 C GLU A 56 114.868 2.585 4.292 1.00 29.11 C ATOM 444 O GLU A 56 115.535 1.551 4.358 1.00 26.99 O ATOM 445 CB GLU A 56 115.873 4.191 5.916 1.00 23.79 C ATOM 446 CG GLU A 56 116.256 5.278 4.948 1.00 28.44 C ATOM 447 CD GLU A 56 117.477 6.009 5.425 1.00 32.70 C ATOM 448 OE1 GLU A 56 117.929 6.957 4.746 1.00 33.54 O ATOM 449 OE2 GLU A 56 117.980 5.618 6.497 1.00 28.46 O ATOM 0 H GLU A 56 114.823 2.288 7.134 1.00 25.81 H new ATOM 0 HA GLU A 56 113.902 4.048 5.324 1.00 25.70 H new ATOM 0 HB2 GLU A 56 115.746 4.585 6.793 1.00 23.79 H new ATOM 0 HB3 GLU A 56 116.610 3.565 5.990 1.00 23.79 H new ATOM 0 HG2 GLU A 56 116.425 4.894 4.074 1.00 28.44 H new ATOM 0 HG3 GLU A 56 115.520 5.901 4.847 1.00 28.44 H new HETATM 450 N NH2 A 57 114.335 3.035 3.161 1.00 33.88 N TER 451 NH2 A 57 ATOM 452 N ASP B 1 87.007 10.044 33.028 1.00 17.58 N ATOM 453 CA ASP B 1 87.220 8.812 33.784 1.00 16.18 C ATOM 454 C ASP B 1 88.003 9.072 35.068 1.00 15.15 C ATOM 455 O ASP B 1 88.525 10.165 35.283 1.00 18.64 O ATOM 456 CB ASP B 1 87.961 7.780 32.939 1.00 19.39 C ATOM 457 CG ASP B 1 87.250 7.470 31.637 1.00 19.71 C ATOM 458 OD1 ASP B 1 86.962 8.416 30.873 1.00 23.20 O ATOM 459 OD2 ASP B 1 86.994 6.275 31.375 1.00 22.08 O ATOM 0 H1 ASP B 1 86.792 9.844 32.188 1.00 17.58 H new ATOM 0 H2 ASP B 1 86.346 10.510 33.400 1.00 17.58 H new ATOM 0 H3 ASP B 1 87.753 10.530 33.035 1.00 17.58 H new ATOM 0 HA ASP B 1 86.345 8.466 34.020 1.00 16.18 H new ATOM 0 HB2 ASP B 1 88.854 8.107 32.746 1.00 19.39 H new ATOM 0 HB3 ASP B 1 88.063 6.962 33.450 1.00 19.39 H new ATOM 460 N THR B 2 88.070 8.057 35.918 1.00 11.11 N ATOM 461 CA THR B 2 88.825 8.135 37.149 1.00 12.13 C ATOM 462 C THR B 2 90.278 7.738 36.928 1.00 12.07 C ATOM 463 O THR B 2 90.580 6.627 36.493 1.00 14.32 O ATOM 464 CB THR B 2 88.206 7.233 38.236 1.00 18.06 C ATOM 465 OG1 THR B 2 86.840 7.616 38.446 1.00 19.51 O ATOM 466 CG2 THR B 2 88.984 7.351 39.537 1.00 19.71 C ATOM 0 H THR B 2 87.676 7.303 35.793 1.00 11.11 H new ATOM 0 HA THR B 2 88.793 9.057 37.448 1.00 12.13 H new ATOM 0 HB THR B 2 88.245 6.310 37.941 1.00 18.06 H new ATOM 0 HG1 THR B 2 86.343 7.178 37.929 1.00 19.51 H new ATOM 0 HG21 THR B 2 88.581 6.778 40.208 1.00 19.71 H new ATOM 0 HG22 THR B 2 89.904 7.079 39.390 1.00 19.71 H new ATOM 0 HG23 THR B 2 88.964 8.271 39.844 1.00 19.71 H new ATOM 467 N TYR B 3 91.175 8.670 37.213 1.00 13.22 N ATOM 468 CA TYR B 3 92.607 8.405 37.129 1.00 13.94 C ATOM 469 C TYR B 3 93.189 8.426 38.517 1.00 15.32 C ATOM 470 O TYR B 3 92.674 9.117 39.397 1.00 12.95 O ATOM 471 CB TYR B 3 93.304 9.433 36.237 1.00 12.41 C ATOM 472 CG TYR B 3 92.820 9.369 34.810 1.00 11.24 C ATOM 473 CD1 TYR B 3 91.667 10.039 34.414 1.00 14.51 C ATOM 474 CD2 TYR B 3 93.506 8.633 33.862 1.00 13.83 C ATOM 475 CE1 TYR B 3 91.211 9.967 33.112 1.00 14.94 C ATOM 476 CE2 TYR B 3 93.063 8.552 32.549 1.00 16.58 C ATOM 477 CZ TYR B 3 91.915 9.223 32.180 1.00 15.31 C ATOM 478 OH TYR B 3 91.457 9.161 30.885 1.00 16.56 O ATOM 0 H TYR B 3 90.975 9.469 37.459 1.00 13.22 H new ATOM 0 HA TYR B 3 92.747 7.532 36.730 1.00 13.94 H new ATOM 0 HB2 TYR B 3 93.149 10.323 36.590 1.00 12.41 H new ATOM 0 HB3 TYR B 3 94.262 9.282 36.259 1.00 12.41 H new ATOM 0 HD1 TYR B 3 91.195 10.544 35.036 1.00 14.51 H new ATOM 0 HD2 TYR B 3 94.281 8.182 34.109 1.00 13.83 H new ATOM 0 HE1 TYR B 3 90.435 10.416 32.863 1.00 14.94 H new ATOM 0 HE2 TYR B 3 93.535 8.050 31.924 1.00 16.58 H new ATOM 0 HH TYR B 3 90.756 9.618 30.813 1.00 16.56 H new ATOM 479 N LYS B 4 94.266 7.677 38.713 1.00 13.64 N ATOM 480 CA LYS B 4 94.815 7.481 40.040 1.00 16.16 C ATOM 481 C LYS B 4 96.309 7.773 40.039 1.00 14.73 C ATOM 482 O LYS B 4 97.013 7.488 39.068 1.00 12.48 O ATOM 483 CB LYS B 4 94.537 6.052 40.518 1.00 15.17 C ATOM 484 CG LYS B 4 95.014 5.714 41.923 1.00 19.62 C ATOM 485 CD LYS B 4 94.644 4.278 42.275 1.00 27.43 C ATOM 486 CE LYS B 4 95.339 3.825 43.542 1.00 34.24 C ATOM 487 NZ LYS B 4 95.299 2.343 43.693 1.00 45.17 N ATOM 0 H LYS B 4 94.694 7.273 38.086 1.00 13.64 H new ATOM 0 HA LYS B 4 94.387 8.097 40.655 1.00 16.16 H new ATOM 0 HB2 LYS B 4 93.581 5.895 40.474 1.00 15.17 H new ATOM 0 HB3 LYS B 4 94.954 5.435 39.897 1.00 15.17 H new ATOM 0 HG2 LYS B 4 95.975 5.831 41.982 1.00 19.62 H new ATOM 0 HG3 LYS B 4 94.614 6.324 42.563 1.00 19.62 H new ATOM 0 HD2 LYS B 4 93.683 4.208 42.388 1.00 27.43 H new ATOM 0 HD3 LYS B 4 94.887 3.690 41.543 1.00 27.43 H new ATOM 0 HE2 LYS B 4 96.262 4.125 43.530 1.00 34.24 H new ATOM 0 HE3 LYS B 4 94.916 4.240 44.310 1.00 34.24 H new ATOM 0 HZ1 LYS B 4 95.714 2.110 44.445 1.00 45.17 H new ATOM 0 HZ2 LYS B 4 94.452 2.070 43.725 1.00 45.17 H new ATOM 0 HZ3 LYS B 4 95.706 1.963 42.999 1.00 45.17 H new ATOM 488 N LEU B 5 96.776 8.362 41.130 1.00 10.74 N ATOM 489 CA LEU B 5 98.180 8.666 41.307 1.00 12.95 C ATOM 490 C LEU B 5 98.712 7.951 42.542 1.00 16.81 C ATOM 491 O LEU B 5 98.135 8.053 43.626 1.00 14.90 O ATOM 492 CB LEU B 5 98.385 10.183 41.430 1.00 11.05 C ATOM 493 CG LEU B 5 99.791 10.663 41.832 1.00 15.12 C ATOM 494 CD1 LEU B 5 100.775 10.514 40.678 1.00 14.98 C ATOM 495 CD2 LEU B 5 99.752 12.104 42.313 1.00 19.44 C ATOM 0 H LEU B 5 96.280 8.597 41.792 1.00 10.74 H new ATOM 0 HA LEU B 5 98.672 8.355 40.531 1.00 12.95 H new ATOM 0 HB2 LEU B 5 98.159 10.589 40.578 1.00 11.05 H new ATOM 0 HB3 LEU B 5 97.752 10.522 42.082 1.00 11.05 H new ATOM 0 HG LEU B 5 100.096 10.103 42.562 1.00 15.12 H new ATOM 0 HD11 LEU B 5 101.651 10.823 40.957 1.00 14.98 H new ATOM 0 HD12 LEU B 5 100.829 9.581 40.417 1.00 14.98 H new ATOM 0 HD13 LEU B 5 100.472 11.043 39.924 1.00 14.98 H new ATOM 0 HD21 LEU B 5 100.646 12.387 42.561 1.00 19.44 H new ATOM 0 HD22 LEU B 5 99.419 12.674 41.602 1.00 19.44 H new ATOM 0 HD23 LEU B 5 99.166 12.173 43.083 1.00 19.44 H new ATOM 496 N ILE B 6 99.800 7.214 42.364 1.00 14.45 N ATOM 497 CA ILE B 6 100.509 6.606 43.468 1.00 15.35 C ATOM 498 C ILE B 6 101.742 7.438 43.741 1.00 16.02 C ATOM 499 O ILE B 6 102.569 7.648 42.846 1.00 16.92 O ATOM 500 CB ILE B 6 100.915 5.149 43.153 1.00 18.83 C ATOM 501 CG1 ILE B 6 99.679 4.311 42.819 1.00 19.45 C ATOM 502 CG2 ILE B 6 101.711 4.538 44.309 1.00 21.22 C ATOM 503 CD1 ILE B 6 98.996 3.695 44.032 1.00 24.46 C ATOM 0 H ILE B 6 100.146 7.054 41.593 1.00 14.45 H new ATOM 0 HA ILE B 6 99.929 6.579 44.245 1.00 15.35 H new ATOM 0 HB ILE B 6 101.494 5.153 42.374 1.00 18.83 H new ATOM 0 HG12 ILE B 6 99.040 4.869 42.349 1.00 19.45 H new ATOM 0 HG13 ILE B 6 99.937 3.601 42.210 1.00 19.45 H new ATOM 0 HG21 ILE B 6 101.954 3.625 44.088 1.00 21.22 H new ATOM 0 HG22 ILE B 6 102.515 5.059 44.459 1.00 21.22 H new ATOM 0 HG23 ILE B 6 101.169 4.542 45.113 1.00 21.22 H new ATOM 0 HD11 ILE B 6 98.225 3.181 43.744 1.00 24.46 H new ATOM 0 HD12 ILE B 6 99.619 3.111 44.493 1.00 24.46 H new ATOM 0 HD13 ILE B 6 98.708 4.399 44.634 1.00 24.46 H new ATOM 504 N LEU B 7 101.857 7.950 44.958 1.00 15.63 N ATOM 505 CA LEU B 7 103.024 8.736 45.325 1.00 21.48 C ATOM 506 C LEU B 7 103.997 7.906 46.132 1.00 21.81 C ATOM 507 O LEU B 7 103.763 7.619 47.304 1.00 23.49 O ATOM 508 CB LEU B 7 102.625 9.975 46.124 1.00 21.90 C ATOM 509 CG LEU B 7 101.851 11.044 45.362 1.00 24.07 C ATOM 510 CD1 LEU B 7 100.366 10.939 45.693 1.00 25.12 C ATOM 511 CD2 LEU B 7 102.401 12.422 45.683 1.00 25.84 C ATOM 0 H LEU B 7 101.274 7.855 45.583 1.00 15.63 H new ATOM 0 HA LEU B 7 103.454 9.020 44.503 1.00 21.48 H new ATOM 0 HB2 LEU B 7 102.089 9.691 46.880 1.00 21.90 H new ATOM 0 HB3 LEU B 7 103.430 10.379 46.483 1.00 21.90 H new ATOM 0 HG LEU B 7 101.957 10.903 44.408 1.00 24.07 H new ATOM 0 HD11 LEU B 7 99.877 11.621 45.206 1.00 25.12 H new ATOM 0 HD12 LEU B 7 100.039 10.062 45.438 1.00 25.12 H new ATOM 0 HD13 LEU B 7 100.237 11.067 46.646 1.00 25.12 H new ATOM 0 HD21 LEU B 7 101.901 13.093 45.192 1.00 25.84 H new ATOM 0 HD22 LEU B 7 102.319 12.590 46.635 1.00 25.84 H new ATOM 0 HD23 LEU B 7 103.336 12.465 45.427 1.00 25.84 H new ATOM 512 N ASN B 8 105.090 7.515 45.503 1.00 21.71 N ATOM 513 CA AASN B 8 106.127 6.752 46.181 0.48 24.60 C ATOM 514 CA BASN B 8 106.113 6.758 46.193 0.52 24.15 C ATOM 515 C ASN B 8 107.255 7.662 46.624 1.00 25.31 C ATOM 516 O ASN B 8 108.308 7.687 45.988 1.00 23.43 O ATOM 517 CB AASN B 8 106.668 5.641 45.271 0.48 25.12 C ATOM 518 CB BASN B 8 106.648 5.630 45.311 0.52 24.98 C ATOM 519 CG AASN B 8 105.663 4.541 45.029 0.48 25.84 C ATOM 520 CG BASN B 8 107.517 4.654 46.076 0.52 25.40 C ATOM 521 OD1AASN B 8 104.751 4.329 45.827 0.48 26.26 O ATOM 522 OD1BASN B 8 107.254 4.352 47.239 0.52 26.92 O ATOM 523 ND2AASN B 8 105.826 3.828 43.922 0.48 27.87 N ATOM 524 ND2BASN B 8 108.560 4.153 45.426 0.52 29.41 N ATOM 0 H AASN B 8 105.254 7.682 44.675 0.48 21.71 H new ATOM 0 H BASN B 8 105.258 7.678 44.676 0.52 21.71 H new ATOM 0 HA AASN B 8 105.733 6.341 46.967 0.48 24.15 H new ATOM 0 HA BASN B 8 105.707 6.368 46.983 0.52 24.15 H new ATOM 0 HB2AASN B 8 106.932 6.025 44.420 0.48 24.98 H new ATOM 0 HB2BASN B 8 105.902 5.152 44.915 0.52 24.98 H new ATOM 0 HB3AASN B 8 107.466 5.262 45.670 0.48 24.98 H new ATOM 0 HB3BASN B 8 107.161 6.011 44.581 0.52 24.98 H new ATOM 0 HD21AASN B 8 105.282 3.188 43.739 0.48 29.41 H new ATOM 0 HD21BASN B 8 109.083 3.594 45.818 0.52 29.41 H new ATOM 0 HD22AASN B 8 106.476 4.006 43.388 0.48 29.41 H new ATOM 0 HD22BASN B 8 108.713 4.387 44.613 0.52 29.41 H new ATOM 525 N GLY B 9 107.029 8.415 47.689 1.00 27.73 N ATOM 526 CA GLY B 9 108.079 9.236 48.251 1.00 24.98 C ATOM 527 C GLY B 9 109.079 8.323 48.923 1.00 25.28 C ATOM 528 O GLY B 9 108.825 7.127 49.073 1.00 30.91 O ATOM 0 H GLY B 9 106.275 8.463 48.099 1.00 27.73 H new ATOM 0 HA2 GLY B 9 108.510 9.758 47.556 1.00 24.98 H new ATOM 0 HA3 GLY B 9 107.711 9.865 48.891 1.00 24.98 H new ATOM 529 N LYS B 10 110.223 8.877 49.311 1.00 26.59 N ATOM 530 CA LYS B 10 111.235 8.119 50.040 1.00 27.52 C ATOM 531 C LYS B 10 110.643 7.538 51.320 1.00 28.43 C ATOM 532 O LYS B 10 110.917 6.393 51.676 1.00 26.59 O ATOM 533 CB LYS B 10 112.440 9.002 50.368 1.00 30.58 C ATOM 534 CG LYS B 10 113.707 8.632 49.616 1.00 36.58 C ATOM 535 CD LYS B 10 114.690 9.797 49.599 1.00 36.08 C ATOM 536 CE LYS B 10 116.025 9.418 50.227 1.00 42.95 C ATOM 537 NZ LYS B 10 115.902 9.139 51.688 1.00 44.95 N ATOM 0 H LYS B 10 110.434 9.697 49.161 1.00 26.59 H new ATOM 0 HA LYS B 10 111.534 7.389 49.475 1.00 27.52 H new ATOM 0 HB2 LYS B 10 112.216 9.925 50.169 1.00 30.58 H new ATOM 0 HB3 LYS B 10 112.615 8.952 51.321 1.00 30.58 H new ATOM 0 HG2 LYS B 10 114.121 7.860 50.033 1.00 36.58 H new ATOM 0 HG3 LYS B 10 113.485 8.378 48.707 1.00 36.58 H new ATOM 0 HD2 LYS B 10 114.833 10.086 48.684 1.00 36.08 H new ATOM 0 HD3 LYS B 10 114.309 10.549 50.078 1.00 36.08 H new ATOM 0 HE2 LYS B 10 116.381 8.635 49.779 1.00 42.95 H new ATOM 0 HE3 LYS B 10 116.661 10.137 50.089 1.00 42.95 H new ATOM 0 HZ1 LYS B 10 116.712 9.022 52.037 1.00 44.95 H new ATOM 0 HZ2 LYS B 10 115.503 9.826 52.089 1.00 44.95 H new ATOM 0 HZ3 LYS B 10 115.417 8.403 51.810 1.00 44.95 H new ATOM 538 N THR B 11 109.826 8.339 51.998 1.00 23.87 N ATOM 539 CA THR B 11 109.120 7.910 53.199 1.00 25.92 C ATOM 540 C THR B 11 107.653 8.277 53.101 1.00 28.64 C ATOM 541 O THR B 11 106.781 7.506 53.491 1.00 30.87 O ATOM 542 CB THR B 11 109.700 8.552 54.456 1.00 23.93 C ATOM 543 OG1 THR B 11 109.907 9.954 54.218 1.00 26.20 O ATOM 544 CG2 THR B 11 111.022 7.913 54.782 1.00 25.02 C ATOM 0 H THR B 11 109.665 9.153 51.771 1.00 23.87 H new ATOM 0 HA THR B 11 109.224 6.948 53.264 1.00 25.92 H new ATOM 0 HB THR B 11 109.085 8.428 55.195 1.00 23.93 H new ATOM 0 HG1 THR B 11 109.504 10.400 54.804 1.00 26.20 H new ATOM 0 HG21 THR B 11 111.391 8.321 55.581 1.00 25.02 H new ATOM 0 HG22 THR B 11 110.894 6.964 54.934 1.00 25.02 H new ATOM 0 HG23 THR B 11 111.635 8.042 54.041 1.00 25.02 H new ATOM 545 N LEU B 12 107.399 9.470 52.574 1.00 26.31 N ATOM 546 CA LEU B 12 106.040 9.973 52.404 1.00 30.79 C ATOM 547 C LEU B 12 105.323 9.182 51.315 1.00 30.62 C ATOM 548 O LEU B 12 105.675 9.300 50.143 1.00 29.04 O ATOM 549 CB LEU B 12 106.068 11.462 52.048 1.00 30.36 C ATOM 550 CG LEU B 12 104.956 12.404 52.531 1.00 32.18 C ATOM 551 CD1 LEU B 12 104.626 13.426 51.451 1.00 29.85 C ATOM 552 CD2 LEU B 12 103.704 11.664 52.986 1.00 28.99 C ATOM 0 H LEU B 12 108.010 10.012 52.304 1.00 26.31 H new ATOM 0 HA LEU B 12 105.558 9.863 53.239 1.00 30.79 H new ATOM 0 HB2 LEU B 12 106.908 11.819 52.378 1.00 30.36 H new ATOM 0 HB3 LEU B 12 106.094 11.524 51.080 1.00 30.36 H new ATOM 0 HG LEU B 12 105.295 12.866 53.314 1.00 32.18 H new ATOM 0 HD11 LEU B 12 103.923 14.015 51.767 1.00 29.85 H new ATOM 0 HD12 LEU B 12 105.418 13.948 51.247 1.00 29.85 H new ATOM 0 HD13 LEU B 12 104.327 12.966 50.651 1.00 29.85 H new ATOM 0 HD21 LEU B 12 103.038 12.305 53.279 1.00 28.99 H new ATOM 0 HD22 LEU B 12 103.349 11.144 52.248 1.00 28.99 H new ATOM 0 HD23 LEU B 12 103.927 11.071 53.721 1.00 28.99 H new ATOM 553 N LYS B 13 104.330 8.379 51.694 1.00 30.58 N ATOM 554 CA LYS B 13 103.627 7.538 50.726 1.00 30.96 C ATOM 555 C LYS B 13 102.126 7.784 50.757 1.00 29.49 C ATOM 556 O LYS B 13 101.547 8.056 51.807 1.00 24.82 O ATOM 557 CB LYS B 13 103.908 6.050 50.980 1.00 28.96 C ATOM 558 CG LYS B 13 105.368 5.602 50.727 1.00 34.40 C ATOM 559 CD LYS B 13 105.513 4.114 50.843 1.00 39.87 C ATOM 560 CE LYS B 13 106.954 3.698 50.587 1.00 34.39 C ATOM 561 NZ LYS B 13 107.951 4.694 51.004 1.00 31.02 N ATOM 0 H LYS B 13 104.049 8.306 52.503 1.00 30.58 H new ATOM 0 HA LYS B 13 103.961 7.779 49.848 1.00 30.96 H new ATOM 0 HB2 LYS B 13 103.676 5.844 51.899 1.00 28.96 H new ATOM 0 HB3 LYS B 13 103.321 5.524 50.415 1.00 28.96 H new ATOM 0 HG2 LYS B 13 105.647 5.888 49.843 1.00 34.40 H new ATOM 0 HG3 LYS B 13 105.956 6.036 51.364 1.00 34.40 H new ATOM 0 HD2 LYS B 13 105.239 3.825 51.728 1.00 39.87 H new ATOM 0 HD3 LYS B 13 104.926 3.676 50.207 1.00 39.87 H new ATOM 0 HE2 LYS B 13 107.128 2.866 51.054 1.00 34.39 H new ATOM 0 HE3 LYS B 13 107.065 3.520 49.640 1.00 34.39 H new ATOM 0 HZ1 LYS B 13 108.762 4.327 50.991 1.00 31.02 H new ATOM 0 HZ2 LYS B 13 107.930 5.387 50.446 1.00 31.02 H new ATOM 0 HZ3 LYS B 13 107.766 4.973 51.829 1.00 31.02 H new ATOM 562 N GLY B 14 101.496 7.666 49.598 1.00 23.65 N ATOM 563 CA GLY B 14 100.063 7.837 49.530 1.00 23.66 C ATOM 564 C GLY B 14 99.507 7.745 48.131 1.00 21.78 C ATOM 565 O GLY B 14 100.186 7.302 47.204 1.00 14.51 O ATOM 0 H GLY B 14 101.879 7.489 48.848 1.00 23.65 H new ATOM 0 HA2 GLY B 14 99.638 7.163 50.083 1.00 23.66 H new ATOM 0 HA3 GLY B 14 99.830 8.700 49.906 1.00 23.66 H new ATOM 566 N GLU B 15 98.257 8.169 47.983 1.00 21.09 N ATOM 567 CA GLU B 15 97.557 8.038 46.716 1.00 20.86 C ATOM 568 C GLU B 15 96.404 9.029 46.616 1.00 23.15 C ATOM 569 O GLU B 15 95.882 9.499 47.631 1.00 21.97 O ATOM 570 CB GLU B 15 97.042 6.610 46.536 1.00 20.52 C ATOM 571 CG GLU B 15 96.115 6.135 47.641 1.00 30.76 C ATOM 572 CD GLU B 15 95.626 4.708 47.430 1.00 38.52 C ATOM 573 OE1 GLU B 15 94.577 4.349 48.005 1.00 43.65 O ATOM 574 OE2 GLU B 15 96.291 3.943 46.698 1.00 36.81 O ATOM 0 H GLU B 15 97.796 8.537 48.609 1.00 21.09 H new ATOM 0 HA GLU B 15 98.188 8.238 46.007 1.00 20.86 H new ATOM 0 HB2 GLU B 15 96.574 6.551 45.688 1.00 20.52 H new ATOM 0 HB3 GLU B 15 97.801 6.008 46.484 1.00 20.52 H new ATOM 0 HG2 GLU B 15 96.578 6.191 48.492 1.00 30.76 H new ATOM 0 HG3 GLU B 15 95.351 6.730 47.694 1.00 30.76 H new ATOM 575 N THR B 16 96.016 9.361 45.391 1.00 16.55 N ATOM 576 CA THR B 16 94.871 10.233 45.188 1.00 18.40 C ATOM 577 C THR B 16 94.272 9.933 43.819 1.00 16.97 C ATOM 578 O THR B 16 94.923 9.333 42.959 1.00 14.28 O ATOM 579 CB THR B 16 95.260 11.727 45.304 1.00 18.64 C ATOM 580 OG1 THR B 16 94.085 12.525 45.496 1.00 18.56 O ATOM 581 CG2 THR B 16 96.010 12.197 44.062 1.00 18.26 C ATOM 0 H THR B 16 96.400 9.094 44.669 1.00 16.55 H new ATOM 0 HA THR B 16 94.215 10.062 45.882 1.00 18.40 H new ATOM 0 HB THR B 16 95.847 11.828 46.069 1.00 18.64 H new ATOM 0 HG1 THR B 16 94.030 13.095 44.881 1.00 18.56 H new ATOM 0 HG21 THR B 16 96.242 13.134 44.159 1.00 18.26 H new ATOM 0 HG22 THR B 16 96.819 11.673 43.955 1.00 18.26 H new ATOM 0 HG23 THR B 16 95.446 12.083 43.281 1.00 18.26 H new ATOM 582 N THR B 17 93.017 10.311 43.629 1.00 18.17 N ATOM 583 CA THR B 17 92.376 10.140 42.336 1.00 15.91 C ATOM 584 C THR B 17 91.835 11.467 41.826 1.00 19.16 C ATOM 585 O THR B 17 91.695 12.428 42.583 1.00 17.36 O ATOM 586 CB THR B 17 91.224 9.114 42.398 1.00 17.55 C ATOM 587 OG1 THR B 17 90.288 9.511 43.413 1.00 19.79 O ATOM 588 CG2 THR B 17 91.751 7.722 42.714 1.00 18.67 C ATOM 0 H THR B 17 92.520 10.668 44.234 1.00 18.17 H new ATOM 0 HA THR B 17 93.053 9.806 41.727 1.00 15.91 H new ATOM 0 HB THR B 17 90.787 9.088 41.532 1.00 17.55 H new ATOM 0 HG1 THR B 17 89.607 9.844 43.051 1.00 19.79 H new ATOM 0 HG21 THR B 17 91.011 7.096 42.748 1.00 18.67 H new ATOM 0 HG22 THR B 17 92.375 7.448 42.024 1.00 18.67 H new ATOM 0 HG23 THR B 17 92.203 7.734 43.572 1.00 18.67 H new ATOM 589 N THR B 18 91.543 11.518 40.533 1.00 17.06 N ATOM 590 CA THR B 18 90.888 12.677 39.959 1.00 18.82 C ATOM 591 C THR B 18 90.004 12.226 38.808 1.00 18.83 C ATOM 592 O THR B 18 90.290 11.239 38.126 1.00 17.56 O ATOM 593 CB THR B 18 91.897 13.740 39.462 1.00 20.51 C ATOM 594 OG1 THR B 18 91.209 14.972 39.221 1.00 22.51 O ATOM 595 CG2 THR B 18 92.590 13.297 38.174 1.00 16.80 C ATOM 0 H THR B 18 91.717 10.890 39.972 1.00 17.06 H new ATOM 0 HA THR B 18 90.356 13.094 40.655 1.00 18.82 H new ATOM 0 HB THR B 18 92.573 13.856 40.148 1.00 20.51 H new ATOM 0 HG1 THR B 18 91.100 15.379 39.948 1.00 22.51 H new ATOM 0 HG21 THR B 18 93.214 13.983 37.890 1.00 16.80 H new ATOM 0 HG22 THR B 18 93.070 12.469 38.333 1.00 16.80 H new ATOM 0 HG23 THR B 18 91.926 13.157 37.481 1.00 16.80 H new ATOM 596 N GLU B 19 88.905 12.935 38.623 1.00 18.08 N ATOM 597 CA GLU B 19 88.029 12.698 37.492 1.00 17.25 C ATOM 598 C GLU B 19 88.399 13.682 36.393 1.00 18.07 C ATOM 599 O GLU B 19 88.266 14.889 36.569 1.00 16.32 O ATOM 600 CB GLU B 19 86.565 12.854 37.908 1.00 18.00 C ATOM 601 CG GLU B 19 85.597 12.886 36.751 1.00 17.54 C ATOM 602 CD GLU B 19 85.486 11.557 36.042 1.00 21.91 C ATOM 603 OE1 GLU B 19 85.370 11.555 34.794 1.00 23.69 O ATOM 604 OE2 GLU B 19 85.501 10.518 36.734 1.00 22.22 O ATOM 0 H GLU B 19 88.646 13.565 39.147 1.00 18.08 H new ATOM 0 HA GLU B 19 88.138 11.791 37.165 1.00 17.25 H new ATOM 0 HB2 GLU B 19 86.326 12.121 38.497 1.00 18.00 H new ATOM 0 HB3 GLU B 19 86.470 13.672 38.420 1.00 18.00 H new ATOM 0 HG2 GLU B 19 84.721 13.149 37.075 1.00 17.54 H new ATOM 0 HG3 GLU B 19 85.880 13.563 36.117 1.00 17.54 H new ATOM 605 N ALA B 20 88.873 13.168 35.265 1.00 18.22 N ATOM 606 CA ALA B 20 89.350 14.022 34.186 1.00 18.05 C ATOM 607 C ALA B 20 88.868 13.513 32.832 1.00 17.04 C ATOM 608 O ALA B 20 88.543 12.332 32.693 1.00 13.14 O ATOM 609 CB ALA B 20 90.866 14.104 34.210 1.00 17.37 C ATOM 0 H ALA B 20 88.927 12.325 35.104 1.00 18.22 H new ATOM 0 HA ALA B 20 88.986 14.911 34.321 1.00 18.05 H new ATOM 0 HB1 ALA B 20 91.171 14.675 33.487 1.00 17.37 H new ATOM 0 HB2 ALA B 20 91.157 14.474 35.058 1.00 17.37 H new ATOM 0 HB3 ALA B 20 91.240 13.216 34.100 1.00 17.37 H new ATOM 610 N VAL B 21 88.833 14.401 31.837 1.00 15.47 N ATOM 611 CA VAL B 21 88.373 14.011 30.509 1.00 16.11 C ATOM 612 C VAL B 21 89.433 13.206 29.761 1.00 15.50 C ATOM 613 O VAL B 21 89.098 12.467 28.841 1.00 16.10 O ATOM 614 CB VAL B 21 87.964 15.228 29.659 1.00 15.08 C ATOM 615 CG1 VAL B 21 86.805 15.971 30.325 1.00 17.86 C ATOM 616 CG2 VAL B 21 89.150 16.140 29.418 1.00 19.66 C ATOM 0 H VAL B 21 89.069 15.225 31.911 1.00 15.47 H new ATOM 0 HA VAL B 21 87.591 13.454 30.647 1.00 16.11 H new ATOM 0 HB VAL B 21 87.660 14.917 28.792 1.00 15.08 H new ATOM 0 HG11 VAL B 21 86.555 16.735 29.782 1.00 17.86 H new ATOM 0 HG12 VAL B 21 86.045 15.374 30.412 1.00 17.86 H new ATOM 0 HG13 VAL B 21 87.078 16.275 31.204 1.00 17.86 H new ATOM 0 HG21 VAL B 21 88.871 16.899 28.882 1.00 19.66 H new ATOM 0 HG22 VAL B 21 89.495 16.455 30.268 1.00 19.66 H new ATOM 0 HG23 VAL B 21 89.844 15.651 28.949 1.00 19.66 H new ATOM 617 N ASP B 22 90.698 13.333 30.164 1.00 12.63 N ATOM 618 CA ASP B 22 91.759 12.526 29.557 1.00 16.16 C ATOM 619 C ASP B 22 92.996 12.389 30.440 1.00 17.25 C ATOM 620 O ASP B 22 93.168 13.122 31.409 1.00 14.92 O ATOM 621 CB ASP B 22 92.157 13.088 28.184 1.00 17.99 C ATOM 622 CG ASP B 22 92.672 14.518 28.247 1.00 20.81 C ATOM 623 OD1 ASP B 22 92.851 15.058 29.353 1.00 25.60 O ATOM 624 OD2 ASP B 22 92.908 15.107 27.175 1.00 28.45 O ATOM 0 H ASP B 22 90.961 13.873 30.779 1.00 12.63 H new ATOM 0 HA ASP B 22 91.387 11.636 29.450 1.00 16.16 H new ATOM 0 HB2 ASP B 22 92.841 12.521 27.795 1.00 17.99 H new ATOM 0 HB3 ASP B 22 91.389 13.053 27.592 1.00 17.99 H new ATOM 625 N ALA B 23 93.848 11.430 30.095 1.00 16.13 N ATOM 626 CA ALA B 23 95.008 11.095 30.916 1.00 15.32 C ATOM 627 C ALA B 23 96.083 12.169 30.950 1.00 13.21 C ATOM 628 O ALA B 23 96.582 12.517 32.023 1.00 13.37 O ATOM 629 CB ALA B 23 95.621 9.779 30.437 1.00 14.75 C ATOM 0 H ALA B 23 93.771 10.956 29.381 1.00 16.13 H new ATOM 0 HA ALA B 23 94.674 11.015 31.823 1.00 15.32 H new ATOM 0 HB1 ALA B 23 96.391 9.562 30.986 1.00 14.75 H new ATOM 0 HB2 ALA B 23 94.963 9.070 30.509 1.00 14.75 H new ATOM 0 HB3 ALA B 23 95.899 9.869 29.512 1.00 14.75 H new HETATM 630 N 62H B 24 96.442 12.696 29.784 1.00 15.64 N HETATM 631 CA 62H B 24 96.865 15.109 29.474 1.00 20.04 C HETATM 632 CB 62H B 24 97.463 13.731 29.712 1.00 16.23 C HETATM 633 O 62H B 24 97.269 16.119 31.588 1.00 12.77 O HETATM 634 C 62H B 24 96.441 15.794 30.754 1.00 14.15 C HETATM 635 CG 62H B 24 97.972 15.958 28.847 1.00 18.95 C ATOM 636 N THR B 25 95.137 16.009 30.903 1.00 12.28 N ATOM 637 CA THR B 25 94.574 16.661 32.087 1.00 15.09 C ATOM 638 C THR B 25 94.884 16.001 33.433 1.00 13.86 C ATOM 639 O THR B 25 95.244 16.692 34.379 1.00 14.86 O ATOM 640 CB THR B 25 93.040 16.786 31.957 1.00 17.90 C ATOM 641 OG1 THR B 25 92.718 17.482 30.746 1.00 21.42 O ATOM 642 CG2 THR B 25 92.454 17.539 33.145 1.00 20.39 C ATOM 0 H THR B 25 94.549 15.780 30.318 1.00 12.28 H new ATOM 0 HA THR B 25 95.015 17.525 32.102 1.00 15.09 H new ATOM 0 HB THR B 25 92.659 15.894 31.938 1.00 17.90 H new ATOM 0 HG1 THR B 25 92.692 16.937 30.108 1.00 21.42 H new ATOM 0 HG21 THR B 25 91.492 17.606 33.043 1.00 20.39 H new ATOM 0 HG22 THR B 25 92.660 17.062 33.964 1.00 20.39 H new ATOM 0 HG23 THR B 25 92.837 18.429 33.185 1.00 20.39 H new ATOM 643 N ALA B 26 94.724 14.685 33.544 1.00 11.02 N ATOM 644 CA ALA B 26 95.004 14.020 34.814 1.00 13.74 C ATOM 645 C ALA B 26 96.473 14.197 35.191 1.00 12.02 C ATOM 646 O ALA B 26 96.804 14.520 36.333 1.00 11.91 O ATOM 647 CB ALA B 26 94.640 12.539 34.744 1.00 17.17 C ATOM 0 H ALA B 26 94.460 14.167 32.910 1.00 11.02 H new ATOM 0 HA ALA B 26 94.457 14.430 35.502 1.00 13.74 H new ATOM 0 HB1 ALA B 26 94.833 12.117 35.596 1.00 17.17 H new ATOM 0 HB2 ALA B 26 93.695 12.447 34.545 1.00 17.17 H new ATOM 0 HB3 ALA B 26 95.160 12.110 34.046 1.00 17.17 H new ATOM 648 N GLU B 27 97.347 14.009 34.212 1.00 11.57 N ATOM 649 CA GLU B 27 98.784 14.120 34.420 1.00 13.51 C ATOM 650 C GLU B 27 99.238 15.541 34.767 1.00 16.33 C ATOM 651 O GLU B 27 100.013 15.746 35.700 1.00 16.61 O ATOM 652 CB GLU B 27 99.525 13.655 33.164 1.00 12.43 C ATOM 653 CG GLU B 27 101.036 13.775 33.256 1.00 16.56 C ATOM 654 CD GLU B 27 101.688 13.859 31.883 1.00 24.92 C ATOM 655 OE1 GLU B 27 100.953 14.062 30.894 1.00 20.75 O ATOM 656 OE2 GLU B 27 102.925 13.730 31.792 1.00 31.46 O ATOM 0 H GLU B 27 97.123 13.813 33.405 1.00 11.57 H new ATOM 0 HA GLU B 27 98.997 13.555 35.180 1.00 13.51 H new ATOM 0 HB2 GLU B 27 99.294 12.730 32.988 1.00 12.43 H new ATOM 0 HB3 GLU B 27 99.214 14.174 32.406 1.00 12.43 H new ATOM 0 HG2 GLU B 27 101.266 14.564 33.771 1.00 16.56 H new ATOM 0 HG3 GLU B 27 101.391 13.010 33.735 1.00 16.56 H new HETATM 657 N B3K B 28 98.750 16.511 34.008 1.00 14.41 N HETATM 658 CB B3K B 28 99.097 17.903 34.225 1.00 15.43 C HETATM 659 CG B3K B 28 99.424 18.483 32.859 1.00 16.42 C HETATM 660 CD B3K B 28 100.628 17.773 32.255 1.00 17.23 C HETATM 661 CE B3K B 28 100.729 18.044 30.760 1.00 25.04 C HETATM 662 CF B3K B 28 102.177 17.932 30.293 1.00 24.64 C HETATM 663 NZ B3K B 28 102.228 18.148 28.853 1.00 33.32 N HETATM 664 CA B3K B 28 97.924 18.680 34.800 1.00 14.42 C HETATM 665 C B3K B 28 97.804 18.517 36.293 1.00 14.50 C HETATM 666 O B3K B 28 98.678 18.899 37.045 1.00 14.84 O HETATM 0 HNZ2 B3K B 28 102.982 18.116 28.440 1.00 33.32 H new HETATM 0 HNZ1 B3K B 28 101.505 18.308 28.416 1.00 33.32 H new HETATM 0 HG3 B3K B 28 98.658 18.391 32.271 1.00 16.42 H new HETATM 0 HG2 B3K B 28 99.608 19.432 32.940 1.00 16.42 H new HETATM 0 HF2 B3K B 28 102.728 18.587 30.750 1.00 24.64 H new HETATM 0 HF1 B3K B 28 102.534 17.057 30.514 1.00 24.64 H new HETATM 0 HE3 B3K B 28 100.177 17.412 30.273 1.00 25.04 H new HETATM 0 HE2 B3K B 28 100.387 18.930 30.563 1.00 25.04 H new HETATM 0 HD3 B3K B 28 101.439 18.071 32.697 1.00 17.23 H new HETATM 0 HD2 B3K B 28 100.556 16.818 32.410 1.00 17.23 H new HETATM 0 HB B3K B 28 99.837 17.965 34.849 1.00 15.43 H new HETATM 0 HA2 B3K B 28 98.027 19.621 34.587 1.00 14.42 H new HETATM 0 HA1 B3K B 28 97.103 18.382 34.378 1.00 14.42 H new ATOM 667 N VAL B 29 96.687 17.934 36.708 1.00 18.03 N ATOM 668 CA VAL B 29 96.374 17.683 38.111 1.00 14.13 C ATOM 669 C VAL B 29 97.464 17.025 38.958 1.00 15.36 C ATOM 670 O VAL B 29 97.834 17.555 40.001 1.00 18.50 O ATOM 671 CB VAL B 29 95.110 16.827 38.206 1.00 13.38 C ATOM 672 CG1 VAL B 29 94.776 16.526 39.659 1.00 21.91 C ATOM 673 CG2 VAL B 29 93.948 17.526 37.505 1.00 14.51 C ATOM 0 H VAL B 29 96.073 17.666 36.169 1.00 18.03 H new ATOM 0 HA VAL B 29 96.264 18.571 38.486 1.00 14.13 H new ATOM 0 HB VAL B 29 95.269 15.981 37.758 1.00 13.38 H new ATOM 0 HG11 VAL B 29 93.973 15.983 39.701 1.00 21.91 H new ATOM 0 HG12 VAL B 29 95.513 16.045 40.068 1.00 21.91 H new ATOM 0 HG13 VAL B 29 94.629 17.357 40.136 1.00 21.91 H new ATOM 0 HG21 VAL B 29 93.152 16.976 37.571 1.00 14.51 H new ATOM 0 HG22 VAL B 29 93.784 18.384 37.928 1.00 14.51 H new ATOM 0 HG23 VAL B 29 94.169 17.664 36.571 1.00 14.51 H new ATOM 674 N PHE B 30 97.961 15.872 38.525 1.00 16.15 N ATOM 675 CA PHE B 30 98.831 15.055 39.369 1.00 16.60 C ATOM 676 C PHE B 30 100.264 15.572 39.471 1.00 15.24 C ATOM 677 O PHE B 30 100.855 15.582 40.552 1.00 15.37 O ATOM 678 CB PHE B 30 98.857 13.611 38.854 1.00 12.39 C ATOM 679 CG PHE B 30 97.598 12.845 39.117 1.00 13.01 C ATOM 680 CD1 PHE B 30 96.785 13.159 40.194 1.00 15.01 C ATOM 681 CD2 PHE B 30 97.246 11.775 38.307 1.00 15.49 C ATOM 682 CE1 PHE B 30 95.629 12.435 40.446 1.00 15.14 C ATOM 683 CE2 PHE B 30 96.088 11.051 38.549 1.00 12.54 C ATOM 684 CZ PHE B 30 95.284 11.379 39.622 1.00 15.96 C ATOM 0 H PHE B 30 97.808 15.543 37.745 1.00 16.15 H new ATOM 0 HA PHE B 30 98.452 15.102 40.260 1.00 16.60 H new ATOM 0 HB2 PHE B 30 99.024 13.622 37.899 1.00 12.39 H new ATOM 0 HB3 PHE B 30 99.600 13.144 39.267 1.00 12.39 H new ATOM 0 HD1 PHE B 30 97.017 13.864 40.755 1.00 15.01 H new ATOM 0 HD2 PHE B 30 97.793 11.540 37.593 1.00 15.49 H new ATOM 0 HE1 PHE B 30 95.087 12.659 41.168 1.00 15.14 H new ATOM 0 HE2 PHE B 30 95.854 10.346 37.990 1.00 12.54 H new ATOM 0 HZ PHE B 30 94.511 10.890 39.791 1.00 15.96 H new HETATM 685 N B3K B 31 100.820 16.000 38.352 1.00 17.46 N HETATM 686 CB B3K B 31 102.168 16.508 38.339 1.00 19.83 C HETATM 687 CG B3K B 31 102.893 15.891 37.140 1.00 16.35 C HETATM 688 CD B3K B 31 104.259 16.546 36.919 1.00 21.42 C HETATM 689 CE B3K B 31 105.261 15.574 36.307 1.00 25.12 C HETATM 690 CF B3K B 31 104.930 15.258 34.856 1.00 29.08 C HETATM 691 NZ B3K B 31 106.148 14.877 34.163 1.00 36.05 N HETATM 692 CA B3K B 31 102.087 18.015 38.161 1.00 18.06 C HETATM 693 C B3K B 31 101.825 18.753 39.462 1.00 20.82 C HETATM 694 O B3K B 31 102.679 18.816 40.326 1.00 22.63 O HETATM 0 HNZ2 B3K B 31 106.121 14.668 33.329 1.00 36.05 H new HETATM 0 HNZ1 B3K B 31 106.896 14.860 34.586 1.00 36.05 H new HETATM 0 HG3 B3K B 31 103.008 14.939 37.284 1.00 16.35 H new HETATM 0 HG2 B3K B 31 102.350 15.994 36.343 1.00 16.35 H new HETATM 0 HF2 B3K B 31 104.280 14.539 34.810 1.00 29.08 H new HETATM 0 HF1 B3K B 31 104.529 16.031 34.428 1.00 29.08 H new HETATM 0 HE3 B3K B 31 106.152 15.953 36.360 1.00 25.12 H new HETATM 0 HE2 B3K B 31 105.271 14.752 36.823 1.00 25.12 H new HETATM 0 HD3 B3K B 31 104.158 17.316 36.337 1.00 21.42 H new HETATM 0 HD2 B3K B 31 104.601 16.873 37.765 1.00 21.42 H new HETATM 0 HB B3K B 31 102.641 16.291 39.157 1.00 19.83 H new HETATM 0 HA2 B3K B 31 102.917 18.335 37.775 1.00 18.06 H new HETATM 0 HA1 B3K B 31 101.381 18.224 37.529 1.00 18.06 H new ATOM 695 N GLN B 32 100.623 19.313 39.587 1.00 18.02 N ATOM 696 CA GLN B 32 100.213 20.061 40.782 1.00 22.02 C ATOM 697 C GLN B 32 100.198 19.314 42.120 1.00 25.16 C ATOM 698 O GLN B 32 100.727 19.823 43.108 1.00 25.46 O ATOM 699 CB GLN B 32 98.825 20.664 40.540 1.00 24.12 C ATOM 700 CG GLN B 32 98.828 22.159 40.215 1.00 31.57 C ATOM 701 CD GLN B 32 99.274 22.469 38.803 1.00 31.19 C ATOM 702 OE1 GLN B 32 98.791 21.864 37.845 1.00 32.63 O ATOM 703 NE2 GLN B 32 100.190 23.424 38.662 1.00 23.03 N ATOM 0 H GLN B 32 100.017 19.271 38.979 1.00 18.02 H new ATOM 0 HA GLN B 32 100.912 20.724 40.891 1.00 22.02 H new ATOM 0 HB2 GLN B 32 98.401 20.187 39.809 1.00 24.12 H new ATOM 0 HB3 GLN B 32 98.280 20.518 41.329 1.00 24.12 H new ATOM 0 HG2 GLN B 32 97.935 22.514 40.350 1.00 31.57 H new ATOM 0 HG3 GLN B 32 99.412 22.617 40.839 1.00 31.57 H new ATOM 0 HE21 GLN B 32 100.504 23.824 39.355 1.00 23.03 H new ATOM 0 HE22 GLN B 32 100.468 23.641 37.878 1.00 23.03 H new ATOM 704 N TYR B 33 99.583 18.134 42.171 1.00 18.42 N ATOM 705 CA TYR B 33 99.455 17.412 43.433 1.00 20.61 C ATOM 706 C TYR B 33 100.814 16.991 43.998 1.00 24.62 C ATOM 707 O TYR B 33 101.107 17.231 45.171 1.00 23.67 O ATOM 708 CB TYR B 33 98.553 16.179 43.255 1.00 17.31 C ATOM 709 CG TYR B 33 98.168 15.496 44.552 1.00 22.41 C ATOM 710 CD1 TYR B 33 97.046 15.900 45.265 1.00 28.16 C ATOM 711 CD2 TYR B 33 98.920 14.443 45.063 1.00 23.49 C ATOM 712 CE1 TYR B 33 96.690 15.279 46.455 1.00 25.56 C ATOM 713 CE2 TYR B 33 98.564 13.816 46.249 1.00 24.35 C ATOM 714 CZ TYR B 33 97.452 14.239 46.939 1.00 24.59 C ATOM 715 OH TYR B 33 97.098 13.615 48.116 1.00 25.80 O ATOM 0 H TYR B 33 99.236 17.737 41.491 1.00 18.42 H new ATOM 0 HA TYR B 33 99.049 18.019 44.071 1.00 20.61 H new ATOM 0 HB2 TYR B 33 97.745 16.447 42.790 1.00 17.31 H new ATOM 0 HB3 TYR B 33 99.008 15.538 42.687 1.00 17.31 H new ATOM 0 HD1 TYR B 33 96.525 16.598 44.940 1.00 28.16 H new ATOM 0 HD2 TYR B 33 99.674 14.154 44.602 1.00 23.49 H new ATOM 0 HE1 TYR B 33 95.939 15.565 46.924 1.00 25.56 H new ATOM 0 HE2 TYR B 33 99.076 13.112 46.576 1.00 24.35 H new ATOM 0 HH TYR B 33 97.649 13.004 48.286 1.00 25.80 H new ATOM 716 N ALA B 34 101.634 16.357 43.164 1.00 21.96 N ATOM 717 CA ALA B 34 102.938 15.852 43.593 1.00 23.10 C ATOM 718 C ALA B 34 103.889 16.991 43.972 1.00 25.09 C ATOM 719 O ALA B 34 104.462 16.998 45.062 1.00 27.71 O ATOM 720 CB ALA B 34 103.554 14.987 42.503 1.00 21.71 C ATOM 0 H ALA B 34 101.452 16.207 42.337 1.00 21.96 H new ATOM 0 HA ALA B 34 102.798 15.311 44.386 1.00 23.10 H new ATOM 0 HB1 ALA B 34 104.417 14.659 42.799 1.00 21.71 H new ATOM 0 HB2 ALA B 34 102.969 14.236 42.317 1.00 21.71 H new ATOM 0 HB3 ALA B 34 103.669 15.514 41.697 1.00 21.71 H new HETATM 721 OE1 B3X B 35 107.231 20.631 43.691 1.00 53.92 O HETATM 722 CD B3X B 35 106.822 20.465 42.548 1.00 48.16 C HETATM 723 NE2 B3X B 35 107.105 21.295 41.546 1.00 49.83 N HETATM 724 CG B3X B 35 105.943 19.283 42.197 1.00 37.87 C HETATM 725 CB B3X B 35 104.929 19.074 43.319 1.00 33.28 C HETATM 726 N B3X B 35 104.053 17.948 43.069 1.00 26.84 N HETATM 727 CA B3X B 35 104.037 20.301 43.452 1.00 31.76 C HETATM 728 C B3X B 35 103.681 20.526 44.902 1.00 28.44 C HETATM 729 O B3X B 35 104.549 20.764 45.724 1.00 27.79 O HETATM 0 HE22 B3X B 35 106.796 21.139 40.759 1.00 49.83 H new HETATM 0 HE21 B3X B 35 107.597 21.987 41.686 1.00 49.83 H new HETATM 0 HG3 B3X B 35 106.483 18.486 42.080 1.00 37.87 H new HETATM 0 HG2 B3X B 35 105.486 19.442 41.356 1.00 37.87 H new HETATM 0 HB B3X B 35 105.446 18.912 44.124 1.00 33.28 H new HETATM 0 HA2 B3X B 35 104.492 21.081 43.098 1.00 31.76 H new HETATM 0 HA1 B3X B 35 103.230 20.182 42.928 1.00 31.76 H new ATOM 730 N ASP B 36 102.387 20.447 45.208 1.00 27.90 N ATOM 731 CA ASP B 36 101.877 20.641 46.571 1.00 31.74 C ATOM 732 C ASP B 36 102.452 19.741 47.652 1.00 30.22 C ATOM 733 O ASP B 36 102.508 20.143 48.813 1.00 32.37 O ATOM 734 CB ASP B 36 100.358 20.485 46.573 1.00 36.77 C ATOM 735 CG ASP B 36 99.709 21.299 45.484 1.00 39.55 C ATOM 736 OD1 ASP B 36 100.381 22.240 45.007 1.00 40.39 O ATOM 737 OD2 ASP B 36 98.562 20.997 45.095 1.00 51.96 O ATOM 0 H ASP B 36 101.774 20.278 44.629 1.00 27.90 H new ATOM 0 HA ASP B 36 102.168 21.536 46.805 1.00 31.74 H new ATOM 0 HB2 ASP B 36 100.129 19.550 46.457 1.00 36.77 H new ATOM 0 HB3 ASP B 36 100.006 20.759 47.434 1.00 36.77 H new ATOM 738 N ASN B 37 102.855 18.526 47.301 1.00 29.01 N ATOM 739 CA ASN B 37 103.336 17.603 48.327 1.00 27.84 C ATOM 740 C ASN B 37 104.856 17.483 48.357 1.00 28.37 C ATOM 741 O ASN B 37 105.412 16.677 49.110 1.00 23.92 O ATOM 742 CB ASN B 37 102.705 16.224 48.145 1.00 28.83 C ATOM 743 CG ASN B 37 101.243 16.200 48.549 1.00 31.18 C ATOM 744 OD1 ASN B 37 100.916 16.052 49.727 1.00 39.48 O ATOM 745 ND2 ASN B 37 100.356 16.357 47.574 1.00 28.13 N ATOM 0 H ASN B 37 102.860 18.220 46.497 1.00 29.01 H new ATOM 0 HA ASN B 37 103.065 17.976 49.181 1.00 27.84 H new ATOM 0 HB2 ASN B 37 102.786 15.954 47.217 1.00 28.83 H new ATOM 0 HB3 ASN B 37 103.195 15.575 48.673 1.00 28.83 H new ATOM 0 HD21 ASN B 37 99.515 16.358 47.754 1.00 28.13 H new ATOM 0 HD22 ASN B 37 100.622 16.458 46.763 1.00 28.13 H new ATOM 746 N GLY B 38 105.519 18.308 47.551 1.00 27.28 N ATOM 747 CA GLY B 38 106.970 18.341 47.508 1.00 32.25 C ATOM 748 C GLY B 38 107.607 17.015 47.130 1.00 28.55 C ATOM 749 O GLY B 38 108.699 16.693 47.596 1.00 30.57 O ATOM 0 H GLY B 38 105.137 18.862 47.016 1.00 27.28 H new ATOM 0 HA2 GLY B 38 107.250 19.017 46.871 1.00 32.25 H new ATOM 0 HA3 GLY B 38 107.304 18.614 48.377 1.00 32.25 H new ATOM 750 N VAL B 39 106.923 16.238 46.295 1.00 29.95 N ATOM 751 CA VAL B 39 107.475 14.977 45.807 1.00 29.46 C ATOM 752 C VAL B 39 108.001 15.133 44.383 1.00 30.77 C ATOM 753 O VAL B 39 107.241 15.266 43.423 1.00 29.46 O ATOM 754 CB VAL B 39 106.440 13.840 45.854 1.00 31.58 C ATOM 755 CG1 VAL B 39 106.951 12.617 45.092 1.00 31.89 C ATOM 756 CG2 VAL B 39 106.132 13.481 47.296 1.00 29.65 C ATOM 0 H VAL B 39 106.137 16.423 45.999 1.00 29.95 H new ATOM 0 HA VAL B 39 108.208 14.742 46.397 1.00 29.46 H new ATOM 0 HB VAL B 39 105.623 14.142 45.426 1.00 31.58 H new ATOM 0 HG11 VAL B 39 106.288 11.910 45.131 1.00 31.89 H new ATOM 0 HG12 VAL B 39 107.113 12.857 44.166 1.00 31.89 H new ATOM 0 HG13 VAL B 39 107.777 12.307 45.494 1.00 31.89 H new ATOM 0 HG21 VAL B 39 105.479 12.764 47.319 1.00 29.65 H new ATOM 0 HG22 VAL B 39 106.945 13.191 47.738 1.00 29.65 H new ATOM 0 HG23 VAL B 39 105.774 14.258 47.754 1.00 29.65 H new ATOM 757 N ASP B 40 109.322 15.149 44.274 1.00 31.55 N ATOM 758 CA ASP B 40 110.010 15.257 42.999 1.00 32.62 C ATOM 759 C ASP B 40 110.559 13.883 42.635 1.00 33.95 C ATOM 760 O ASP B 40 111.223 13.249 43.450 1.00 28.94 O ATOM 761 CB ASP B 40 111.127 16.301 43.097 1.00 39.58 C ATOM 762 CG ASP B 40 112.077 16.265 41.919 1.00 47.31 C ATOM 763 OD1 ASP B 40 111.601 16.240 40.763 1.00 45.58 O ATOM 764 OD2 ASP B 40 113.308 16.271 42.153 1.00 52.68 O ATOM 0 H ASP B 40 109.851 15.097 44.950 1.00 31.55 H new ATOM 0 HA ASP B 40 109.400 15.549 42.303 1.00 32.62 H new ATOM 0 HB2 ASP B 40 110.732 17.185 43.160 1.00 39.58 H new ATOM 0 HB3 ASP B 40 111.628 16.155 43.915 1.00 39.58 H new ATOM 765 N GLY B 41 110.274 13.405 41.430 1.00 31.34 N ATOM 766 CA GLY B 41 110.759 12.092 41.061 1.00 27.36 C ATOM 767 C GLY B 41 110.528 11.649 39.634 1.00 25.67 C ATOM 768 O GLY B 41 110.298 12.465 38.736 1.00 25.09 O ATOM 0 H GLY B 41 109.814 13.814 40.829 1.00 31.34 H new ATOM 0 HA2 GLY B 41 111.713 12.064 41.234 1.00 27.36 H new ATOM 0 HA3 GLY B 41 110.344 11.442 41.649 1.00 27.36 H new ATOM 769 N GLU B 42 110.605 10.336 39.432 1.00 21.56 N ATOM 770 CA GLU B 42 110.401 9.741 38.122 1.00 20.85 C ATOM 771 C GLU B 42 108.943 9.331 37.942 1.00 17.96 C ATOM 772 O GLU B 42 108.285 8.899 38.886 1.00 18.25 O ATOM 773 CB GLU B 42 111.320 8.543 37.935 1.00 20.61 C ATOM 774 CG GLU B 42 110.988 7.360 38.809 1.00 20.72 C ATOM 775 CD GLU B 42 112.187 6.484 39.044 1.00 20.94 C ATOM 776 OE1 GLU B 42 112.043 5.249 39.055 1.00 22.02 O ATOM 777 OE2 GLU B 42 113.278 7.047 39.232 1.00 27.40 O ATOM 0 H GLU B 42 110.777 9.767 40.054 1.00 21.56 H new ATOM 0 HA GLU B 42 110.617 10.403 37.446 1.00 20.85 H new ATOM 0 HB2 GLU B 42 111.286 8.265 37.006 1.00 20.61 H new ATOM 0 HB3 GLU B 42 112.233 8.818 38.115 1.00 20.61 H new ATOM 0 HG2 GLU B 42 110.645 7.673 39.660 1.00 20.72 H new ATOM 0 HG3 GLU B 42 110.283 6.839 38.394 1.00 20.72 H new ATOM 778 N TRP B 43 108.452 9.463 36.717 1.00 17.28 N ATOM 779 CA TRP B 43 107.031 9.345 36.434 1.00 17.73 C ATOM 780 C TRP B 43 106.719 8.230 35.449 1.00 17.68 C ATOM 781 O TRP B 43 107.355 8.122 34.402 1.00 18.13 O ATOM 782 CB TRP B 43 106.501 10.677 35.892 1.00 13.43 C ATOM 783 CG TRP B 43 106.271 11.696 36.951 1.00 19.96 C ATOM 784 CD1 TRP B 43 107.202 12.516 37.520 1.00 22.01 C ATOM 785 CD2 TRP B 43 105.023 11.999 37.567 1.00 17.19 C ATOM 786 NE1 TRP B 43 106.608 13.316 38.465 1.00 22.74 N ATOM 787 CE2 TRP B 43 105.270 13.022 38.519 1.00 21.02 C ATOM 788 CE3 TRP B 43 103.719 11.521 37.430 1.00 19.25 C ATOM 789 CZ2 TRP B 43 104.264 13.560 39.305 1.00 16.88 C ATOM 790 CZ3 TRP B 43 102.720 12.056 38.213 1.00 16.82 C ATOM 791 CH2 TRP B 43 102.998 13.067 39.139 1.00 17.38 C ATOM 0 H TRP B 43 108.936 9.624 36.025 1.00 17.28 H new ATOM 0 HA TRP B 43 106.590 9.121 37.268 1.00 17.73 H new ATOM 0 HB2 TRP B 43 107.132 11.029 35.245 1.00 13.43 H new ATOM 0 HB3 TRP B 43 105.669 10.518 35.419 1.00 13.43 H new ATOM 0 HD1 TRP B 43 108.106 12.531 37.300 1.00 22.01 H new ATOM 0 HE1 TRP B 43 107.010 13.906 38.945 1.00 22.74 H new ATOM 0 HE3 TRP B 43 103.527 10.849 36.817 1.00 19.25 H new ATOM 0 HZ2 TRP B 43 104.442 14.232 39.923 1.00 16.88 H new ATOM 0 HZ3 TRP B 43 101.849 11.741 38.125 1.00 16.82 H new ATOM 0 HH2 TRP B 43 102.305 13.413 39.655 1.00 17.38 H new ATOM 792 N THR B 44 105.738 7.402 35.797 1.00 17.53 N ATOM 793 CA THR B 44 105.244 6.377 34.885 1.00 19.30 C ATOM 794 C THR B 44 103.720 6.386 34.826 1.00 17.23 C ATOM 795 O THR B 44 103.052 6.876 35.740 1.00 13.88 O ATOM 796 CB THR B 44 105.720 4.961 35.276 1.00 17.37 C ATOM 797 OG1 THR B 44 105.377 4.682 36.636 1.00 18.71 O ATOM 798 CG2 THR B 44 107.226 4.833 35.114 1.00 18.78 C ATOM 0 H THR B 44 105.344 7.418 36.561 1.00 17.53 H new ATOM 0 HA THR B 44 105.610 6.593 34.013 1.00 19.30 H new ATOM 0 HB THR B 44 105.280 4.327 34.688 1.00 17.37 H new ATOM 0 HG1 THR B 44 104.909 3.985 36.670 1.00 18.71 H new ATOM 0 HG21 THR B 44 107.504 3.938 35.364 1.00 18.78 H new ATOM 0 HG22 THR B 44 107.467 4.999 34.189 1.00 18.78 H new ATOM 0 HG23 THR B 44 107.669 5.480 35.685 1.00 18.78 H new ATOM 799 N TYR B 45 103.174 5.848 33.743 1.00 14.12 N ATOM 800 CA TYR B 45 101.729 5.721 33.597 1.00 13.62 C ATOM 801 C TYR B 45 101.369 4.306 33.174 1.00 16.48 C ATOM 802 O TYR B 45 102.034 3.719 32.319 1.00 16.87 O ATOM 803 CB TYR B 45 101.192 6.709 32.569 1.00 15.31 C ATOM 804 CG TYR B 45 99.687 6.628 32.360 1.00 11.78 C ATOM 805 CD1 TYR B 45 98.812 6.911 33.394 1.00 13.02 C ATOM 806 CD2 TYR B 45 99.147 6.294 31.127 1.00 14.44 C ATOM 807 CE1 TYR B 45 97.442 6.857 33.218 1.00 14.14 C ATOM 808 CE2 TYR B 45 97.768 6.234 30.939 1.00 14.27 C ATOM 809 CZ TYR B 45 96.926 6.520 31.998 1.00 12.20 C ATOM 810 OH TYR B 45 95.564 6.465 31.829 1.00 13.30 O ATOM 0 H TYR B 45 103.626 5.548 33.076 1.00 14.12 H new ATOM 0 HA TYR B 45 101.324 5.918 34.456 1.00 13.62 H new ATOM 0 HB2 TYR B 45 101.423 7.609 32.848 1.00 15.31 H new ATOM 0 HB3 TYR B 45 101.636 6.552 31.721 1.00 15.31 H new ATOM 0 HD1 TYR B 45 99.154 7.143 34.227 1.00 13.02 H new ATOM 0 HD2 TYR B 45 99.715 6.107 30.414 1.00 14.44 H new ATOM 0 HE1 TYR B 45 96.873 7.049 33.928 1.00 14.14 H new ATOM 0 HE2 TYR B 45 97.417 6.004 30.109 1.00 14.27 H new ATOM 0 HH TYR B 45 95.200 7.069 32.285 1.00 13.30 H new ATOM 811 N ASP B 46 100.320 3.755 33.772 1.00 14.81 N ATOM 812 CA ASP B 46 99.814 2.466 33.337 1.00 13.45 C ATOM 813 C ASP B 46 98.415 2.627 32.784 1.00 16.95 C ATOM 814 O ASP B 46 97.485 2.909 33.529 1.00 13.30 O ATOM 815 CB ASP B 46 99.807 1.464 34.476 1.00 18.43 C ATOM 816 CG ASP B 46 99.273 0.120 34.039 1.00 17.84 C ATOM 817 OD1 ASP B 46 99.958 -0.543 33.234 1.00 20.07 O ATOM 818 OD2 ASP B 46 98.174 -0.248 34.491 1.00 19.38 O ATOM 0 H ASP B 46 99.891 4.110 34.427 1.00 14.81 H new ATOM 0 HA ASP B 46 100.402 2.128 32.644 1.00 13.45 H new ATOM 0 HB2 ASP B 46 100.708 1.358 34.819 1.00 18.43 H new ATOM 0 HB3 ASP B 46 99.265 1.806 35.204 1.00 18.43 H new ATOM 819 N ASP B 47 98.253 2.445 31.478 1.00 13.02 N ATOM 820 CA ASP B 47 96.989 2.819 30.864 1.00 18.99 C ATOM 821 C ASP B 47 95.882 1.805 31.167 1.00 17.87 C ATOM 822 O ASP B 47 94.708 2.164 31.168 1.00 18.94 O ATOM 823 CB ASP B 47 97.168 3.033 29.353 1.00 21.78 C ATOM 824 CG ASP B 47 97.016 1.767 28.546 1.00 33.22 C ATOM 825 OD1 ASP B 47 97.697 0.757 28.842 1.00 35.60 O ATOM 826 OD2 ASP B 47 96.208 1.784 27.588 1.00 43.09 O ATOM 0 H ASP B 47 98.843 2.117 30.945 1.00 13.02 H new ATOM 0 HA ASP B 47 96.706 3.660 31.256 1.00 18.99 H new ATOM 0 HB2 ASP B 47 96.518 3.684 29.046 1.00 21.78 H new ATOM 0 HB3 ASP B 47 98.046 3.410 29.188 1.00 21.78 H new ATOM 827 N ALA B 48 96.252 0.559 31.459 1.00 15.76 N ATOM 828 CA ALA B 48 95.281 -0.473 31.837 1.00 19.03 C ATOM 829 C ALA B 48 94.531 -0.102 33.120 1.00 19.67 C ATOM 830 O ALA B 48 93.317 -0.279 33.221 1.00 19.33 O ATOM 831 CB ALA B 48 95.976 -1.818 32.004 1.00 17.06 C ATOM 0 H ALA B 48 97.068 0.287 31.444 1.00 15.76 H new ATOM 0 HA ALA B 48 94.629 -0.538 31.122 1.00 19.03 H new ATOM 0 HB1 ALA B 48 95.323 -2.491 32.254 1.00 17.06 H new ATOM 0 HB2 ALA B 48 96.397 -2.071 31.167 1.00 17.06 H new ATOM 0 HB3 ALA B 48 96.651 -1.750 32.697 1.00 17.06 H new ATOM 832 N THR B 49 95.260 0.432 34.094 1.00 13.54 N ATOM 833 CA THR B 49 94.665 0.793 35.377 1.00 14.49 C ATOM 834 C THR B 49 94.450 2.301 35.538 1.00 14.03 C ATOM 835 O THR B 49 94.044 2.754 36.610 1.00 11.84 O ATOM 836 CB THR B 49 95.527 0.306 36.535 1.00 17.48 C ATOM 837 OG1 THR B 49 96.830 0.893 36.448 1.00 14.52 O ATOM 838 CG2 THR B 49 95.658 -1.208 36.483 1.00 13.12 C ATOM 0 H THR B 49 96.102 0.594 34.033 1.00 13.54 H new ATOM 0 HA THR B 49 93.798 0.358 35.391 1.00 14.49 H new ATOM 0 HB THR B 49 95.107 0.566 37.370 1.00 17.48 H new ATOM 0 HG1 THR B 49 97.260 0.529 35.825 1.00 14.52 H new ATOM 0 HG21 THR B 49 96.208 -1.511 37.223 1.00 13.12 H new ATOM 0 HG22 THR B 49 94.778 -1.612 36.548 1.00 13.12 H new ATOM 0 HG23 THR B 49 96.072 -1.469 35.645 1.00 13.12 H new ATOM 839 N LYS B 50 94.737 3.054 34.476 1.00 13.75 N ATOM 840 CA LYS B 50 94.686 4.521 34.484 1.00 14.54 C ATOM 841 C LYS B 50 95.369 5.084 35.718 1.00 13.53 C ATOM 842 O LYS B 50 94.822 5.943 36.414 1.00 14.06 O ATOM 843 CB LYS B 50 93.243 5.021 34.401 1.00 12.81 C ATOM 844 CG LYS B 50 92.594 4.838 33.038 1.00 18.45 C ATOM 845 CD LYS B 50 91.151 5.344 33.043 1.00 20.70 C ATOM 846 CE LYS B 50 90.578 5.376 31.637 1.00 23.28 C ATOM 847 NZ LYS B 50 90.696 4.051 30.965 1.00 24.53 N ATOM 0 H LYS B 50 94.971 2.723 33.717 1.00 13.75 H new ATOM 0 HA LYS B 50 95.164 4.835 33.700 1.00 14.54 H new ATOM 0 HB2 LYS B 50 92.712 4.555 35.066 1.00 12.81 H new ATOM 0 HB3 LYS B 50 93.224 5.963 34.632 1.00 12.81 H new ATOM 0 HG2 LYS B 50 93.105 5.316 32.366 1.00 18.45 H new ATOM 0 HG3 LYS B 50 92.610 3.900 32.792 1.00 18.45 H new ATOM 0 HD2 LYS B 50 90.606 4.771 33.605 1.00 20.70 H new ATOM 0 HD3 LYS B 50 91.118 6.233 33.429 1.00 20.70 H new ATOM 0 HE2 LYS B 50 89.645 5.639 31.673 1.00 23.28 H new ATOM 0 HE3 LYS B 50 91.042 6.048 31.113 1.00 23.28 H new ATOM 0 HZ1 LYS B 50 90.018 3.944 30.399 1.00 24.53 H new ATOM 0 HZ2 LYS B 50 91.465 4.012 30.518 1.00 24.53 H new ATOM 0 HZ3 LYS B 50 90.676 3.405 31.577 1.00 24.53 H new ATOM 848 N THR B 51 96.578 4.598 35.975 1.00 13.04 N ATOM 849 CA THR B 51 97.290 4.928 37.205 1.00 11.93 C ATOM 850 C THR B 51 98.697 5.455 36.945 1.00 14.01 C ATOM 851 O THR B 51 99.528 4.763 36.352 1.00 12.60 O ATOM 852 CB THR B 51 97.412 3.708 38.136 1.00 16.19 C ATOM 853 OG1 THR B 51 96.113 3.302 38.568 1.00 14.32 O ATOM 854 CG2 THR B 51 98.251 4.051 39.350 1.00 15.31 C ATOM 0 H THR B 51 97.006 4.072 35.447 1.00 13.04 H new ATOM 0 HA THR B 51 96.760 5.622 37.627 1.00 11.93 H new ATOM 0 HB THR B 51 97.839 2.988 37.646 1.00 16.19 H new ATOM 0 HG1 THR B 51 95.628 3.154 37.898 1.00 14.32 H new ATOM 0 HG21 THR B 51 98.319 3.274 39.927 1.00 15.31 H new ATOM 0 HG22 THR B 51 99.138 4.320 39.065 1.00 15.31 H new ATOM 0 HG23 THR B 51 97.834 4.779 39.837 1.00 15.31 H new ATOM 855 N PHE B 52 98.949 6.675 37.407 1.00 12.67 N ATOM 856 CA PHE B 52 100.273 7.283 37.375 1.00 11.63 C ATOM 857 C PHE B 52 101.044 6.925 38.638 1.00 13.42 C ATOM 858 O PHE B 52 100.462 6.800 39.716 1.00 12.61 O ATOM 859 CB PHE B 52 100.181 8.816 37.274 1.00 9.67 C ATOM 860 CG PHE B 52 99.584 9.317 36.002 1.00 12.47 C ATOM 861 CD1 PHE B 52 98.213 9.469 35.880 1.00 12.96 C ATOM 862 CD2 PHE B 52 100.396 9.664 34.931 1.00 10.10 C ATOM 863 CE1 PHE B 52 97.661 9.950 34.709 1.00 14.54 C ATOM 864 CE2 PHE B 52 99.851 10.143 33.756 1.00 14.17 C ATOM 865 CZ PHE B 52 98.478 10.287 33.651 1.00 15.41 C ATOM 0 H PHE B 52 98.345 7.180 37.753 1.00 12.67 H new ATOM 0 HA PHE B 52 100.733 6.941 36.592 1.00 11.63 H new ATOM 0 HB2 PHE B 52 99.654 9.147 38.018 1.00 9.67 H new ATOM 0 HB3 PHE B 52 101.071 9.189 37.369 1.00 9.67 H new ATOM 0 HD1 PHE B 52 97.659 9.245 36.593 1.00 12.96 H new ATOM 0 HD2 PHE B 52 101.318 9.573 35.006 1.00 10.10 H new ATOM 0 HE1 PHE B 52 96.739 10.046 34.634 1.00 14.54 H new ATOM 0 HE2 PHE B 52 100.402 10.367 33.041 1.00 14.17 H new ATOM 0 HZ PHE B 52 98.105 10.612 32.863 1.00 15.41 H new ATOM 866 N THR B 53 102.357 6.790 38.510 1.00 14.41 N ATOM 867 CA THR B 53 103.203 6.649 39.683 1.00 13.29 C ATOM 868 C THR B 53 104.332 7.666 39.621 1.00 17.81 C ATOM 869 O THR B 53 104.929 7.884 38.567 1.00 18.45 O ATOM 870 CB THR B 53 103.776 5.216 39.815 1.00 19.36 C ATOM 871 OG1 THR B 53 102.699 4.277 39.926 1.00 17.01 O ATOM 872 CG2 THR B 53 104.661 5.099 41.056 1.00 16.94 C ATOM 0 H THR B 53 102.775 6.778 37.758 1.00 14.41 H new ATOM 0 HA THR B 53 102.657 6.813 40.468 1.00 13.29 H new ATOM 0 HB THR B 53 104.308 5.026 39.026 1.00 19.36 H new ATOM 0 HG1 THR B 53 101.967 4.689 39.927 1.00 17.01 H new ATOM 0 HG21 THR B 53 105.010 4.196 41.121 1.00 16.94 H new ATOM 0 HG22 THR B 53 105.398 5.726 40.988 1.00 16.94 H new ATOM 0 HG23 THR B 53 104.137 5.301 41.847 1.00 16.94 H new ATOM 873 N VAL B 54 104.586 8.331 40.742 1.00 15.31 N ATOM 874 CA VAL B 54 105.771 9.161 40.860 1.00 16.71 C ATOM 875 C VAL B 54 106.614 8.551 41.970 1.00 18.72 C ATOM 876 O VAL B 54 106.103 8.225 43.041 1.00 18.03 O ATOM 877 CB VAL B 54 105.433 10.647 41.145 1.00 16.01 C ATOM 878 CG1 VAL B 54 104.576 10.803 42.409 1.00 18.02 C ATOM 879 CG2 VAL B 54 106.708 11.473 41.239 1.00 21.58 C ATOM 0 H VAL B 54 104.086 8.314 41.441 1.00 15.31 H new ATOM 0 HA VAL B 54 106.256 9.175 40.020 1.00 16.71 H new ATOM 0 HB VAL B 54 104.906 10.980 40.402 1.00 16.01 H new ATOM 0 HG11 VAL B 54 104.384 11.742 42.556 1.00 18.02 H new ATOM 0 HG12 VAL B 54 103.744 10.317 42.298 1.00 18.02 H new ATOM 0 HG13 VAL B 54 105.058 10.448 43.173 1.00 18.02 H new ATOM 0 HG21 VAL B 54 106.481 12.399 41.417 1.00 21.58 H new ATOM 0 HG22 VAL B 54 107.262 11.132 41.958 1.00 21.58 H new ATOM 0 HG23 VAL B 54 107.194 11.415 40.401 1.00 21.58 H new ATOM 880 N THR B 55 107.898 8.361 41.700 1.00 16.04 N ATOM 881 CA THR B 55 108.782 7.753 42.683 1.00 19.71 C ATOM 882 C THR B 55 110.003 8.628 42.938 1.00 25.13 C ATOM 883 O THR B 55 110.685 9.058 42.003 1.00 21.88 O ATOM 884 CB THR B 55 109.247 6.351 42.239 1.00 25.11 C ATOM 885 OG1 THR B 55 108.122 5.470 42.197 1.00 22.76 O ATOM 886 CG2 THR B 55 110.274 5.794 43.216 1.00 21.84 C ATOM 0 H THR B 55 108.276 8.576 40.958 1.00 16.04 H new ATOM 0 HA THR B 55 108.272 7.667 43.503 1.00 19.71 H new ATOM 0 HB THR B 55 109.651 6.422 41.360 1.00 25.11 H new ATOM 0 HG1 THR B 55 108.373 4.706 41.954 1.00 22.76 H new ATOM 0 HG21 THR B 55 110.556 4.913 42.923 1.00 21.84 H new ATOM 0 HG22 THR B 55 111.043 6.384 43.249 1.00 21.84 H new ATOM 0 HG23 THR B 55 109.879 5.729 44.099 1.00 21.84 H new ATOM 887 N GLU B 56 110.264 8.899 44.211 1.00 22.25 N ATOM 888 CA GLU B 56 111.457 9.622 44.612 1.00 27.45 C ATOM 889 C GLU B 56 112.671 8.704 44.548 1.00 28.50 C ATOM 890 O GLU B 56 112.804 7.789 45.360 1.00 30.40 O ATOM 891 CB GLU B 56 111.287 10.183 46.021 1.00 28.55 C ATOM 892 CG GLU B 56 111.386 11.685 46.099 1.00 32.56 C ATOM 893 CD GLU B 56 111.045 12.202 47.474 1.00 37.41 C ATOM 894 OE1 GLU B 56 110.609 13.367 47.584 1.00 45.21 O ATOM 895 OE2 GLU B 56 111.214 11.436 48.445 1.00 35.38 O ATOM 0 H GLU B 56 109.754 8.668 44.864 1.00 22.25 H new ATOM 0 HA GLU B 56 111.595 10.363 44.001 1.00 27.45 H new ATOM 0 HB2 GLU B 56 110.424 9.907 46.367 1.00 28.55 H new ATOM 0 HB3 GLU B 56 111.962 9.793 46.598 1.00 28.55 H new ATOM 0 HG2 GLU B 56 112.285 11.962 45.864 1.00 32.56 H new ATOM 0 HG3 GLU B 56 110.787 12.082 45.447 1.00 32.56 H new HETATM 896 N NH2 B 57 113.541 8.939 43.571 1.00 29.71 N TER 897 NH2 B 57 HETATM 898 O HOH A 101 110.123 10.205 7.623 1.00 36.02 O HETATM 899 O HOH A 102 114.108 -4.074 12.391 1.00 33.85 O HETATM 900 O HOH A 103 117.637 -2.114 14.153 1.00 40.63 O HETATM 901 O HOH A 104 108.837 10.622 5.386 1.00 37.09 O HETATM 902 O HOH A 105 99.157 0.385 21.946 1.00 21.45 O HETATM 903 O HOH A 106 97.377 12.471 16.211 1.00 29.09 O HETATM 904 O HOH A 107 112.674 -2.796 9.532 1.00 31.77 O HETATM 905 O HOH A 108 118.614 5.849 18.925 1.00 22.83 O HETATM 906 O HOH A 109 117.388 8.984 5.957 1.00 34.85 O HETATM 907 O HOH A 110 125.587 6.094 8.624 1.00 19.53 O HETATM 908 O HOH A 111 111.354 9.113 9.422 1.00 32.29 O HETATM 909 O HOH A 112 107.482 -2.235 15.283 1.00 14.42 O HETATM 910 O HOH A 113 103.419 -3.715 12.872 1.00 27.60 O HETATM 911 O HOH A 114 106.689 14.890 16.122 1.00 30.24 O HETATM 912 O HOH A 115 109.796 9.308 28.474 1.00 27.77 O HETATM 913 O HOH A 116 100.047 4.293 27.586 1.00 22.30 O HETATM 914 O HOH A 117 111.189 18.307 14.070 1.00 34.75 O HETATM 915 O HOH A 118 102.925 4.239 8.083 1.00 28.93 O HETATM 916 O HOH A 119 98.933 -0.710 30.755 1.00 23.76 O HETATM 917 O HOH A 120 106.804 10.783 26.294 1.00 27.92 O HETATM 918 O HOH A 121 102.560 -1.614 28.958 1.00 30.32 O HETATM 919 O HOH A 122 111.788 3.785 3.101 1.00 34.06 O HETATM 920 O HOH A 123 109.320 3.962 30.417 1.00 25.51 O HETATM 921 O HOH A 124 102.888 -6.264 14.080 1.00 22.64 O HETATM 922 O HOH A 125 111.226 10.240 25.906 1.00 27.15 O HETATM 923 O HOH A 126 122.386 9.893 15.992 1.00 32.64 O HETATM 924 O HOH A 127 95.810 6.922 27.453 1.00 26.65 O HETATM 925 O HOH A 128 104.923 0.210 30.339 1.00 22.92 O HETATM 926 O HOH A 129 105.280 -1.312 27.453 1.00 23.45 O HETATM 927 O HOH A 130 98.863 15.234 13.727 1.00 30.11 O HETATM 928 O HOH A 131 111.414 4.684 28.844 1.00 24.36 O HETATM 929 O HOH A 132 111.557 13.114 20.926 1.00 27.01 O HETATM 930 O HOH A 133 115.997 17.427 14.565 1.00 36.07 O HETATM 931 O HOH A 134 107.590 -0.935 24.566 1.00 18.98 O HETATM 932 O HOH A 135 113.684 14.452 20.476 1.00 34.03 O HETATM 933 O HOH A 136 99.759 13.588 25.804 1.00 26.79 O HETATM 934 O HOH A 137 106.316 2.268 32.458 1.00 20.80 O HETATM 935 O HOH A 138 121.038 7.737 18.273 1.00 34.72 O HETATM 936 O HOH A 139 98.268 8.075 15.150 1.00 26.47 O HETATM 937 O HOH A 140 119.107 10.921 19.171 1.00 30.49 O HETATM 938 O HOH A 141 122.529 10.817 12.254 1.00 22.30 O HETATM 939 O HOH A 142 124.275 2.083 13.822 1.00 21.71 O HETATM 940 O HOH A 143 102.723 11.361 27.838 1.00 21.42 O HETATM 941 O HOH A 144 105.189 5.743 7.023 1.00 20.08 O HETATM 942 O HOH A 145 113.592 2.628 0.390 1.00 43.41 O HETATM 943 O HOH A 146 98.363 1.951 24.135 1.00 35.89 O HETATM 944 O HOH A 147 96.928 6.638 21.155 1.00 22.47 O HETATM 945 O HOH A 148 108.180 17.587 16.520 1.00 24.98 O HETATM 946 O HOH A 149 96.158 12.886 13.377 1.00 34.18 O HETATM 947 O HOH A 150 106.469 -3.488 13.015 1.00 26.25 O HETATM 948 O HOH A 151 120.278 16.654 15.073 1.00 34.37 O HETATM 949 O HOH A 152 97.270 4.223 23.270 1.00 22.00 O HETATM 950 O HOH A 153 117.610 12.749 20.416 1.00 32.46 O HETATM 951 O HOH A 154 113.834 9.306 23.921 1.00 27.26 O HETATM 952 O HOH A 155 119.939 5.159 -0.736 1.00 39.25 O HETATM 953 O HOH A 156 117.996 -1.700 16.409 1.00 29.77 O HETATM 954 O HOH A 157 97.607 9.808 13.056 1.00 35.06 O HETATM 955 O HOH A 158 103.721 9.295 31.254 1.00 23.89 O HETATM 956 O HOH A 159 97.582 13.748 25.502 1.00 43.14 O HETATM 957 O HOH A 160 105.524 12.842 26.693 1.00 37.25 O HETATM 958 O HOH A 161 103.025 13.194 10.725 1.00 32.68 O HETATM 959 O HOH A 162 110.177 -5.048 11.509 1.00 35.07 O HETATM 960 O HOH A 163 105.767 13.656 11.119 1.00 30.36 O HETATM 961 O HOH B 101 111.303 15.152 46.721 1.00 34.87 O HETATM 962 O HOH B 102 99.995 22.841 42.999 1.00 41.43 O HETATM 963 O HOH B 103 86.109 5.092 29.666 1.00 22.43 O HETATM 964 O HOH B 104 105.347 1.692 43.346 1.00 41.04 O HETATM 965 O HOH B 105 100.943 10.014 52.776 1.00 39.76 O HETATM 966 O HOH B 106 100.447 21.052 36.196 1.00 23.89 O HETATM 967 O HOH B 107 109.788 11.326 56.352 1.00 17.72 O HETATM 968 O HOH B 108 89.005 9.932 30.459 1.00 19.43 O HETATM 969 O HOH B 109 101.502 3.442 37.456 1.00 15.56 O HETATM 970 O HOH B 110 97.729 -0.960 26.862 1.00 24.93 O HETATM 971 O HOH B 111 103.014 18.518 26.348 1.00 33.54 O HETATM 972 O HOH B 112 108.598 9.756 32.713 1.00 23.95 O HETATM 973 O HOH B 113 93.459 14.455 43.757 1.00 26.81 O HETATM 974 O HOH B 114 90.888 15.979 41.682 1.00 30.00 O HETATM 975 O HOH B 115 93.068 3.624 29.601 1.00 26.47 O HETATM 976 O HOH B 116 88.501 10.815 41.864 1.00 26.98 O HETATM 977 O HOH B 117 100.172 18.156 27.085 1.00 32.90 O HETATM 978 O HOH B 118 103.881 2.394 36.462 1.00 25.97 O HETATM 979 O HOH B 119 92.399 7.438 28.948 1.00 32.93 O HETATM 980 O HOH B 120 102.864 1.767 41.075 1.00 30.24 O HETATM 981 O HOH B 121 90.506 19.099 30.357 1.00 26.14 O HETATM 982 O HOH B 122 89.015 4.475 35.704 1.00 26.53 O HETATM 983 O HOH B 123 102.698 23.475 44.105 1.00 36.62 O HETATM 984 O HOH B 124 91.781 -0.798 30.937 1.00 31.85 O HETATM 985 O HOH B 125 94.265 5.763 29.443 1.00 22.14 O HETATM 986 O HOH B 126 94.730 17.238 26.940 1.00 42.87 O HETATM 987 O HOH B 127 103.851 1.842 33.378 1.00 23.79 O HETATM 988 O HOH B 128 95.581 1.284 40.516 1.00 23.63 O HETATM 989 O HOH B 129 95.990 15.613 49.838 1.00 29.22 O HETATM 990 O HOH B 130 93.162 9.948 27.695 1.00 24.65 O HETATM 991 O HOH B 131 103.723 7.773 54.472 1.00 28.26 O HETATM 992 O HOH B 132 102.810 -0.367 32.623 1.00 36.72 O HETATM 993 O HOH B 133 88.349 15.163 40.460 1.00 26.22 O HETATM 994 O HOH B 134 86.417 5.641 35.569 1.00 21.57 O HETATM 995 O HOH B 135 101.502 13.485 28.043 1.00 24.01 O HETATM 996 O HOH B 136 110.741 6.157 46.776 1.00 33.00 O HETATM 997 O HOH B 137 88.492 11.700 44.462 1.00 25.64 O HETATM 998 O HOH B 138 84.341 7.730 36.547 1.00 25.82 O HETATM 999 O HOH B 139 95.728 18.877 41.726 1.00 25.54 O HETATM 1000 O HOH B 140 99.997 13.436 50.970 1.00 33.18 O HETATM 1001 O HOH B 141 88.779 17.151 33.160 1.00 23.23 O HETATM 1002 O HOH B 142 90.367 15.099 25.481 1.00 32.26 O HETATM 1003 O HOH B 143 88.292 3.294 29.150 1.00 29.38 O HETATM 1004 O HOH B 144 103.834 10.969 30.557 1.00 29.48 O HETATM 1005 O HOH B 145 105.172 13.614 29.536 1.00 45.55 O HETATM 1006 O HOH B 146 110.804 3.514 50.173 1.00 36.70 O HETATM 1007 O HOH B 147 113.173 4.974 49.879 1.00 48.66 O HETATM 1008 O HOH B 148 91.231 -1.796 35.177 1.00 31.49 O HETATM 1009 O HOH B 149 97.259 16.811 49.300 1.00 35.96 O HETATM 1010 O HOH B 150 89.593 18.262 35.372 1.00 35.46 O HETATM 1011 O HOH B 151 104.651 23.401 39.491 1.00 38.87 O HETATM 1012 O HOH B 152 103.192 21.301 36.759 1.00 39.93 O HETATM 1013 O HOH B 153 91.060 19.258 27.363 1.00 28.76 O HETATM 1014 O HOH B 154 88.311 3.743 39.528 1.00 29.02 O HETATM 1015 O HOH B 155 95.007 21.120 39.746 1.00 20.88 O HETATM 1016 O HOH B 156 91.174 3.671 40.145 1.00 26.28 O HETATM 1017 O HOH B 157 94.370 17.498 47.891 1.00 37.56 O CONECT 176 179 CONECT 179 176 181 CONECT 180 181 183 184 CONECT 181 179 180 CONECT 182 183 CONECT 183 180 182 185 CONECT 184 180 CONECT 185 183 CONECT 199 206 CONECT 206 199 207 CONECT 207 206 208 213 CONECT 208 207 209 CONECT 209 208 210 CONECT 210 209 211 CONECT 211 210 212 CONECT 212 211 CONECT 213 207 214 CONECT 214 213 215 216 CONECT 215 214 CONECT 216 214 CONECT 225 234 CONECT 234 225 235 CONECT 235 234 236 241 CONECT 236 235 237 CONECT 237 236 238 CONECT 238 237 239 CONECT 239 238 240 CONECT 240 239 CONECT 241 235 242 CONECT 242 241 243 244 CONECT 243 242 CONECT 244 242 CONECT 267 275 CONECT 270 271 CONECT 271 270 272 273 CONECT 272 271 CONECT 273 271 274 CONECT 274 273 275 276 CONECT 275 267 274 CONECT 276 274 277 CONECT 277 276 278 279 CONECT 278 277 CONECT 279 277 CONECT 443 450 CONECT 450 443 CONECT 627 630 CONECT 630 627 632 CONECT 631 632 634 635 CONECT 632 630 631 CONECT 633 634 CONECT 634 631 633 636 CONECT 635 631 CONECT 636 634 CONECT 650 657 CONECT 657 650 658 CONECT 658 657 659 664 CONECT 659 658 660 CONECT 660 659 661 CONECT 661 660 662 CONECT 662 661 663 CONECT 663 662 CONECT 664 658 665 CONECT 665 664 666 667 CONECT 666 665 CONECT 667 665 CONECT 676 685 CONECT 685 676 686 CONECT 686 685 687 692 CONECT 687 686 688 CONECT 688 687 689 CONECT 689 688 690 CONECT 690 689 691 CONECT 691 690 CONECT 692 686 693 CONECT 693 692 694 695 CONECT 694 693 CONECT 695 693 CONECT 718 726 CONECT 721 722 CONECT 722 721 723 724 CONECT 723 722 CONECT 724 722 725 CONECT 725 724 726 727 CONECT 726 718 725 CONECT 727 725 728 CONECT 728 727 729 730 CONECT 729 728 CONECT 730 728 CONECT 889 896 CONECT 896 889 END