USER MOD reduce.3.24.130724 H: found=0, std=0, add=686, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 688 hydrogens (0 hets) HEADER TRANSFERASE 24-OCT-01 1K8M TITLE SOLUTION STRUCTURE OF THE LIPOIC ACID-BEARING DOMAIN OF THE TITLE 2 E2 COMPONENT OF HUMAN, MITOCHONDRIAL BRANCHED-CHAIN ALPHA- TITLE 3 KETOACID DEHYDROGENASE COMPND MOL_ID: 1; COMPND 2 MOLECULE: E2 COMPONENT OF BRANCHED-CHAIN AHPHA-KETOACID COMPND 3 DEHYDROGENASE; COMPND 4 CHAIN: A; COMPND 5 FRAGMENT: LIPOIC ACID-BEARING DOMAIN; COMPND 6 SYNONYM: DIHYDROLIPOAMIDE BRANCHED CHAIN TRANSACYLASE; COMPND 7 EC: 2.3.1.-; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID KEYWDS LIPOYL ACID BEARING, HUMAN BCKD, EXPERIMENTAL NMR DATA, KEYWDS 2 AVERAGE STRUCTURE, TRANSFERASE EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR C.-F.CHANG,H.-T.CHOU,J.L.CHUANG,D.T.CHUANG,T.-H.HUANG REVDAT 4 24-FEB-09 1K8M 1 VERSN REVDAT 3 01-APR-03 1K8M 1 JRNL REVDAT 2 04-DEC-02 1K8M 1 REMARK REVDAT 1 14-NOV-01 1K8M 0 JRNL AUTH C.-F.CHANG,H.-T.CHOU,J.L.CHUANG,D.T.CHUANG, JRNL AUTH 2 T.-H.HUANG JRNL TITL SOLUTION STRUCTURE AND DYNAMICS OF THE LIPOIC JRNL TITL 2 ACID-BEARING DOMAIN OF HUMAN MITOCHONDRIAL JRNL TITL 3 BRANCHED-CHAIN ALPHA-KETO ACID DEHYDROGENASE JRNL TITL 4 COMPLEX JRNL REF J.BIOL.CHEM. V. 277 15865 2002 JRNL REFN ISSN 0021-9258 JRNL PMID 11839747 JRNL DOI 10.1074/JBC.M110952200 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : ARIA 1.0 REMARK 3 AUTHORS : NILGES ET. AL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1K8M COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 26-OCT-01. REMARK 100 THE RCSB ID CODE IS RCSB014696. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 310; 310 REMARK 210 PH : 7.5; 7.5 REMARK 210 IONIC STRENGTH : 100MM NACL; 100MM NACL REMARK 210 PRESSURE : AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 2MM PROTEIN U-15N; 50MM REMARK 210 PHOSPHATE BUFFER, PH7.5, 100MM REMARK 210 NACL, 0.02% (W/V) NAN3; 2MM REMARK 210 PROTEIN U-15N,13C; 50MM REMARK 210 PHOSPHATE BUFFER, PH7.5, 100MM REMARK 210 NACL, 0.02% (W/V) NAN3 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY, HNHA, REMARK 210 3D_13C-SEPARATED_NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ, 500 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE, AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.0, AURELIA 2.0.6, REMARK 210 ARIA 1.0 REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED REMARK 210 ANNEALING MOLECULAR DYNAMICS REMARK 210 TORSION ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR REMARK 210 SPECTROSCOPY REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 HIS A 88 REMARK 465 HIS A 89 REMARK 465 HIS A 90 REMARK 465 HIS A 91 REMARK 465 HIS A 92 REMARK 465 HIS A 93 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 MET A 1 N MET A 1 CA -0.645 REMARK 500 MET A 1 CA MET A 1 CB -0.757 REMARK 500 MET A 1 CB MET A 1 CG -0.683 REMARK 500 MET A 1 CG MET A 1 SD -0.998 REMARK 500 MET A 1 SD MET A 1 CE -1.268 REMARK 500 MET A 1 CA MET A 1 C -0.203 REMARK 500 MET A 1 C MET A 1 O -0.137 REMARK 500 GLY A 2 N GLY A 2 CA -0.196 REMARK 500 GLY A 2 C GLY A 2 O -0.202 REMARK 500 GLN A 3 CB GLN A 3 CG -0.425 REMARK 500 GLN A 3 CG GLN A 3 CD -0.500 REMARK 500 GLN A 3 CD GLN A 3 OE1 -0.875 REMARK 500 GLN A 3 CD GLN A 3 NE2 -0.734 REMARK 500 GLY A 2 C GLN A 3 N -0.170 REMARK 500 GLN A 6 CB GLN A 6 CG -0.284 REMARK 500 GLN A 6 CD GLN A 6 OE1 -0.418 REMARK 500 GLN A 6 CD GLN A 6 NE2 -0.265 REMARK 500 LYS A 8 CB LYS A 8 CG -0.400 REMARK 500 LYS A 8 CG LYS A 8 CD -0.238 REMARK 500 LYS A 8 CD LYS A 8 CE -0.174 REMARK 500 LYS A 8 CE LYS A 8 NZ -0.408 REMARK 500 SER A 10 CA SER A 10 CB -0.126 REMARK 500 SER A 10 CB SER A 10 OG -0.979 REMARK 500 SER A 10 C SER A 10 O -0.498 REMARK 500 ASP A 11 CA ASP A 11 CB -0.138 REMARK 500 ASP A 11 CB ASP A 11 CG -0.784 REMARK 500 ASP A 11 CG ASP A 11 OD1 -0.477 REMARK 500 ASP A 11 CG ASP A 11 OD2 -0.784 REMARK 500 SER A 10 C ASP A 11 N -0.336 REMARK 500 ILE A 12 CB ILE A 12 CG1 -0.318 REMARK 500 ILE A 12 CB ILE A 12 CG2 -0.471 REMARK 500 ILE A 12 C ILE A 12 O -0.115 REMARK 500 GLY A 13 C GLY A 13 O -0.145 REMARK 500 GLU A 14 CB GLU A 14 CG -0.784 REMARK 500 GLU A 14 CG GLU A 14 CD -0.505 REMARK 500 GLU A 14 CD GLU A 14 OE1 -0.519 REMARK 500 GLU A 14 CD GLU A 14 OE2 -0.639 REMARK 500 GLU A 14 C GLU A 14 O -0.269 REMARK 500 GLY A 15 N GLY A 15 CA -0.098 REMARK 500 GLY A 15 C GLY A 15 O -0.108 REMARK 500 ILE A 16 C ILE A 16 O -0.215 REMARK 500 ARG A 17 CB ARG A 17 CG -0.505 REMARK 500 ARG A 17 CG ARG A 17 CD -0.567 REMARK 500 ARG A 17 CD ARG A 17 NE -0.763 REMARK 500 ARG A 17 NE ARG A 17 CZ -0.373 REMARK 500 ARG A 17 CZ ARG A 17 NH1 -0.925 REMARK 500 ARG A 17 CZ ARG A 17 NH2 -0.738 REMARK 500 ILE A 16 C ARG A 17 N -0.163 REMARK 500 GLU A 18 CG GLU A 18 CD -0.273 REMARK 500 GLU A 18 CD GLU A 18 OE1 -0.473 REMARK 500 REMARK 500 THIS ENTRY HAS 192 BOND DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 MET A 1 CB - CA - C ANGL. DEV. = 18.9 DEGREES REMARK 500 MET A 1 N - CA - CB ANGL. DEV. = -26.1 DEGREES REMARK 500 MET A 1 CA - CB - CG ANGL. DEV. = 45.7 DEGREES REMARK 500 MET A 1 CB - CG - SD ANGL. DEV. = 54.0 DEGREES REMARK 500 MET A 1 CG - SD - CE ANGL. DEV. = 36.1 DEGREES REMARK 500 MET A 1 N - CA - C ANGL. DEV. = 22.2 DEGREES REMARK 500 GLN A 3 CA - CB - CG ANGL. DEV. = 20.0 DEGREES REMARK 500 GLN A 3 CB - CG - CD ANGL. DEV. = 33.0 DEGREES REMARK 500 GLN A 3 OE1 - CD - NE2 ANGL. DEV. = -61.6 DEGREES REMARK 500 GLN A 3 CG - CD - OE1 ANGL. DEV. = 22.1 DEGREES REMARK 500 GLN A 3 CG - CD - NE2 ANGL. DEV. = 39.3 DEGREES REMARK 500 GLN A 6 OE1 - CD - NE2 ANGL. DEV. = -15.5 DEGREES REMARK 500 GLN A 6 CG - CD - NE2 ANGL. DEV. = 15.4 DEGREES REMARK 500 LYS A 8 CA - CB - CG ANGL. DEV. = 14.4 DEGREES REMARK 500 LYS A 8 CG - CD - CE ANGL. DEV. = 26.8 DEGREES REMARK 500 SER A 10 CA - CB - OG ANGL. DEV. = 27.1 DEGREES REMARK 500 ASP A 11 CA - CB - CG ANGL. DEV. = 15.6 DEGREES REMARK 500 ASP A 11 CB - CG - OD1 ANGL. DEV. = 24.9 DEGREES REMARK 500 ASP A 11 CB - CG - OD2 ANGL. DEV. = -34.4 DEGREES REMARK 500 SER A 10 CA - C - N ANGL. DEV. = 20.1 DEGREES REMARK 500 SER A 10 O - C - N ANGL. DEV. = -25.0 DEGREES REMARK 500 ASP A 11 C - N - CA ANGL. DEV. = 19.2 DEGREES REMARK 500 ILE A 12 CG1 - CB - CG2 ANGL. DEV. = -16.7 DEGREES REMARK 500 ILE A 12 CA - CB - CG1 ANGL. DEV. = 16.9 DEGREES REMARK 500 ILE A 12 CB - CG1 - CD1 ANGL. DEV. = 19.8 DEGREES REMARK 500 GLU A 14 CA - CB - CG ANGL. DEV. = 31.2 DEGREES REMARK 500 GLU A 14 CB - CG - CD ANGL. DEV. = 24.5 DEGREES REMARK 500 GLU A 14 OE1 - CD - OE2 ANGL. DEV. = -14.5 DEGREES REMARK 500 GLU A 14 CG - CD - OE1 ANGL. DEV. = 14.3 DEGREES REMARK 500 ARG A 17 CA - CB - CG ANGL. DEV. = 13.9 DEGREES REMARK 500 ARG A 17 CB - CG - CD ANGL. DEV. = 33.3 DEGREES REMARK 500 ARG A 17 CG - CD - NE ANGL. DEV. = 43.9 DEGREES REMARK 500 ARG A 17 CD - NE - CZ ANGL. DEV. = 45.0 DEGREES REMARK 500 ARG A 17 NH1 - CZ - NH2 ANGL. DEV. = -87.9 DEGREES REMARK 500 ARG A 17 NE - CZ - NH1 ANGL. DEV. = 40.9 DEGREES REMARK 500 ARG A 17 NE - CZ - NH2 ANGL. DEV. = 47.0 DEGREES REMARK 500 GLU A 18 OE1 - CD - OE2 ANGL. DEV. = -21.9 DEGREES REMARK 500 LYS A 22 CB - CG - CD ANGL. DEV. = 55.5 DEGREES REMARK 500 LYS A 22 CG - CD - CE ANGL. DEV. = 52.8 DEGREES REMARK 500 LYS A 22 CD - CE - NZ ANGL. DEV. = 46.4 DEGREES REMARK 500 GLU A 23 CB - CG - CD ANGL. DEV. = 40.6 DEGREES REMARK 500 GLU A 23 OE1 - CD - OE2 ANGL. DEV. = -15.5 DEGREES REMARK 500 GLU A 23 CG - CD - OE2 ANGL. DEV. = 21.2 DEGREES REMARK 500 TYR A 25 CB - CG - CD2 ANGL. DEV. = 3.7 DEGREES REMARK 500 TYR A 25 CD1 - CG - CD2 ANGL. DEV. = -6.6 DEGREES REMARK 500 LYS A 27 CB - CG - CD ANGL. DEV. = 32.9 DEGREES REMARK 500 LYS A 27 CG - CD - CE ANGL. DEV. = 36.3 DEGREES REMARK 500 LYS A 27 CD - CE - NZ ANGL. DEV. = 27.2 DEGREES REMARK 500 GLU A 28 OE1 - CD - OE2 ANGL. DEV. = -21.5 DEGREES REMARK 500 GLU A 28 CG - CD - OE2 ANGL. DEV. = 15.1 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 122 ANGLE DEVIATIONS. 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 ASP A 11 -31.35 166.61 REMARK 500 ILE A 38 -74.85 -86.51 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 5078 RELATED DB: BMRB REMARK 900 5078 CONTAINS CHEMICAL SHIFT LISTS EXCLUDING FIRST MET REMARK 900 RESIDUE REMARK 900 RELATED ID: 1K8O RELATED DB: PDB REMARK 900 1K8O CONTAINS 20 SRUCTURES OF THE SAME PROTEIN. DBREF 1K8M A 2 85 UNP P11182 ODB2_HUMAN 62 145 SEQADV 1K8M MET A 1 UNP P11182 INITIATING MET SEQADV 1K8M LEU A 86 UNP P11182 EXPRESSION TAG SEQADV 1K8M GLU A 87 UNP P11182 EXPRESSION TAG SEQADV 1K8M HIS A 88 UNP P11182 EXPRESSION TAG SEQADV 1K8M HIS A 89 UNP P11182 EXPRESSION TAG SEQADV 1K8M HIS A 90 UNP P11182 EXPRESSION TAG SEQADV 1K8M HIS A 91 UNP P11182 EXPRESSION TAG SEQADV 1K8M HIS A 92 UNP P11182 EXPRESSION TAG SEQADV 1K8M HIS A 93 UNP P11182 EXPRESSION TAG SEQRES 1 A 93 MET GLY GLN VAL VAL GLN PHE LYS LEU SER ASP ILE GLY SEQRES 2 A 93 GLU GLY ILE ARG GLU VAL THR VAL LYS GLU TRP TYR VAL SEQRES 3 A 93 LYS GLU GLY ASP THR VAL SER GLN PHE ASP SER ILE CYS SEQRES 4 A 93 GLU VAL GLN SER ASP LYS ALA SER VAL THR ILE THR SER SEQRES 5 A 93 ARG TYR ASP GLY VAL ILE LYS LYS LEU TYR TYR ASN LEU SEQRES 6 A 93 ASP ASP ILE ALA TYR VAL GLY LYS PRO LEU VAL ASP ILE SEQRES 7 A 93 GLU THR GLU ALA LEU LYS ASP LEU GLU HIS HIS HIS HIS SEQRES 8 A 93 HIS HIS SHEET 1 A 4 VAL A 5 LYS A 8 0 SHEET 2 A 4 PRO A 74 GLU A 79 -1 O ILE A 78 N VAL A 5 SHEET 3 A 4 GLY A 56 LEU A 61 -1 N VAL A 57 O GLU A 79 SHEET 4 A 4 THR A 31 VAL A 32 -1 N VAL A 32 O GLY A 56 SHEET 1 B 4 SER A 47 THR A 49 0 SHEET 2 B 4 CYS A 39 GLN A 42 -1 N VAL A 41 O VAL A 48 SHEET 3 B 4 VAL A 19 TRP A 24 -1 N GLU A 23 O GLU A 40 SHEET 4 B 4 ILE A 68 ALA A 69 -1 O ALA A 69 N VAL A 19 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 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 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 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 Single : A 1 MET CE :methyl -140:sc= -4.75! (180deg=-5.1!) USER MOD Single : A 1 MET N :NH3+ 150:sc= -8.78! (180deg=-10.3!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.364 F(o=-1.3!,f=-0.36) USER MOD Single : A 8 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0198) USER MOD Single : A 10 SER OG : rot 51:sc= -38! USER MOD Single : A 20 THR OG1 : rot 180:sc= -7.35! USER MOD Single : A 22 LYS NZ :NH3+ 149:sc= -34.8! (180deg=-34.9!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 143:sc= -32.5! (180deg=-32.8!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.325 X(o=-0.33,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0333 USER MOD Single : A 39 CYS SG : rot -157:sc= -33.1! USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 43 SER OG : rot 74:sc= -30.1! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 32:sc= 0.143 USER MOD Single : A 51 THR OG1 : rot 150:sc= 0.0117 USER MOD Single : A 52 SER OG : rot 139:sc= -30.5! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 171:sc= -10.5! (180deg=-10.7!) USER MOD Single : A 60 LYS NZ :NH3+ -143:sc= -0.441 (180deg=-2.34!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc=-0.000226 X(o=-0.00023,f=-0.29) USER MOD Single : A 73 LYS NZ :NH3+ -175:sc= -34.8! (180deg=-35!) USER MOD Single : A 80 THR OG1 : rot -173:sc= -2.76! USER MOD Single : A 84 LYS NZ :NH3+ -176:sc= -8.5! (180deg=-8.78!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.224 8.547 -2.918 1.00 2.75 N ATOM 2 CA MET A 1 -18.443 8.711 -3.685 1.00 2.33 C ATOM 3 C MET A 1 -17.758 8.966 -4.787 1.00 1.88 C ATOM 4 O MET A 1 -17.985 9.874 -5.350 1.00 1.89 O ATOM 5 CB MET A 1 -19.015 9.122 -3.354 1.00 2.72 C ATOM 6 CG MET A 1 -19.775 9.416 -3.220 1.00 3.23 C ATOM 7 SD MET A 1 -20.425 9.866 -3.048 1.00 4.01 S ATOM 8 CE MET A 1 -20.779 10.113 -3.312 1.00 4.75 C ATOM 0 H1 MET A 1 -18.957 8.892 -2.266 1.00 2.75 H new ATOM 0 H2 MET A 1 -18.112 7.520 -2.801 1.00 2.75 H new ATOM 0 H3 MET A 1 -17.322 9.020 -2.706 1.00 2.75 H new ATOM 0 HA MET A 1 -18.519 7.953 -4.464 1.00 2.33 H new ATOM 0 HB2 MET A 1 -18.846 8.763 -2.339 1.00 2.72 H new ATOM 0 HB3 MET A 1 -18.525 10.092 -3.435 1.00 2.72 H new ATOM 0 HG2 MET A 1 -20.149 9.112 -4.198 1.00 3.23 H new ATOM 0 HG3 MET A 1 -20.040 8.626 -2.517 1.00 3.23 H new ATOM 0 HE1 MET A 1 -20.996 11.065 -2.828 1.00 4.75 H new ATOM 0 HE2 MET A 1 -20.417 10.295 -4.324 1.00 4.75 H new ATOM 0 HE3 MET A 1 -21.687 9.512 -3.354 1.00 4.75 H new ATOM 20 N GLY A 2 -16.921 8.158 -5.090 1.00 1.76 N ATOM 21 CA GLY A 2 -16.217 8.311 -6.124 1.00 1.67 C ATOM 22 C GLY A 2 -14.865 8.660 -5.825 1.00 1.31 C ATOM 23 O GLY A 2 -14.213 8.957 -6.565 1.00 1.62 O ATOM 0 H GLY A 2 -16.718 7.313 -4.556 1.00 1.76 H new ATOM 0 HA2 GLY A 2 -16.230 7.390 -6.706 1.00 1.67 H new ATOM 0 HA3 GLY A 2 -16.659 9.088 -6.747 1.00 1.67 H new ATOM 27 N GLN A 3 -14.440 8.624 -4.740 1.00 0.97 N ATOM 28 CA GLN A 3 -13.156 8.937 -4.354 1.00 0.66 C ATOM 29 C GLN A 3 -12.416 7.746 -3.775 1.00 0.58 C ATOM 30 O GLN A 3 -12.997 6.897 -3.157 1.00 0.70 O ATOM 31 CB GLN A 3 -13.208 10.031 -3.417 1.00 0.74 C ATOM 32 CG GLN A 3 -13.691 11.015 -3.434 1.00 1.35 C ATOM 33 CD GLN A 3 -13.848 11.860 -2.912 1.00 1.87 C ATOM 34 OE1 GLN A 3 -13.784 12.023 -2.597 1.00 2.39 O ATOM 35 NE2 GLN A 3 -14.056 12.404 -2.817 1.00 2.56 N ATOM 0 H GLN A 3 -15.020 8.342 -3.950 1.00 0.97 H new ATOM 0 HA GLN A 3 -12.591 9.235 -5.237 1.00 0.66 H new ATOM 0 HB2 GLN A 3 -13.594 9.571 -2.507 1.00 0.74 H new ATOM 0 HB3 GLN A 3 -12.159 10.264 -3.236 1.00 0.74 H new ATOM 0 HG2 GLN A 3 -13.270 11.426 -4.352 1.00 1.35 H new ATOM 0 HG3 GLN A 3 -14.718 10.727 -3.656 1.00 1.35 H new ATOM 0 HE21 GLN A 3 -14.594 12.878 -3.542 1.00 2.56 H new ATOM 0 HE22 GLN A 3 -13.878 12.870 -1.927 1.00 2.56 H new ATOM 44 N VAL A 4 -11.131 7.688 -3.979 1.00 0.49 N ATOM 45 CA VAL A 4 -10.310 6.599 -3.478 1.00 0.39 C ATOM 46 C VAL A 4 -9.112 7.116 -2.697 1.00 0.39 C ATOM 47 O VAL A 4 -8.546 8.155 -3.022 1.00 0.46 O ATOM 48 CB VAL A 4 -9.802 5.695 -4.616 1.00 0.38 C ATOM 49 CG1 VAL A 4 -10.955 5.054 -5.338 1.00 0.44 C ATOM 50 CG2 VAL A 4 -8.934 6.469 -5.574 1.00 0.52 C ATOM 0 H VAL A 4 -10.611 8.394 -4.500 1.00 0.49 H new ATOM 0 HA VAL A 4 -10.951 6.016 -2.816 1.00 0.39 H new ATOM 0 HB VAL A 4 -9.193 4.906 -4.175 1.00 0.38 H new ATOM 0 HG11 VAL A 4 -10.575 4.419 -6.139 1.00 0.44 H new ATOM 0 HG12 VAL A 4 -11.532 4.449 -4.638 1.00 0.44 H new ATOM 0 HG13 VAL A 4 -11.595 5.828 -5.761 1.00 0.44 H new ATOM 0 HG21 VAL A 4 -8.588 5.807 -6.368 1.00 0.52 H new ATOM 0 HG22 VAL A 4 -9.510 7.286 -6.008 1.00 0.52 H new ATOM 0 HG23 VAL A 4 -8.075 6.874 -5.040 1.00 0.52 H new ATOM 60 N VAL A 5 -8.719 6.366 -1.682 1.00 0.35 N ATOM 61 CA VAL A 5 -7.573 6.719 -0.864 1.00 0.38 C ATOM 62 C VAL A 5 -6.356 5.956 -1.356 1.00 0.34 C ATOM 63 O VAL A 5 -6.411 4.747 -1.555 1.00 0.34 O ATOM 64 CB VAL A 5 -7.810 6.393 0.619 1.00 0.41 C ATOM 65 CG1 VAL A 5 -8.968 7.202 1.168 1.00 0.47 C ATOM 66 CG2 VAL A 5 -8.059 4.910 0.810 1.00 0.38 C ATOM 0 H VAL A 5 -9.182 5.501 -1.403 1.00 0.35 H new ATOM 0 HA VAL A 5 -7.413 7.794 -0.951 1.00 0.38 H new ATOM 0 HB VAL A 5 -6.911 6.663 1.173 1.00 0.41 H new ATOM 0 HG11 VAL A 5 -9.118 6.955 2.219 1.00 0.47 H new ATOM 0 HG12 VAL A 5 -8.747 8.265 1.073 1.00 0.47 H new ATOM 0 HG13 VAL A 5 -9.873 6.968 0.608 1.00 0.47 H new ATOM 0 HG21 VAL A 5 -8.224 4.702 1.867 1.00 0.38 H new ATOM 0 HG22 VAL A 5 -8.939 4.612 0.240 1.00 0.38 H new ATOM 0 HG23 VAL A 5 -7.193 4.348 0.461 1.00 0.38 H new ATOM 76 N GLN A 6 -5.271 6.667 -1.595 1.00 0.35 N ATOM 77 CA GLN A 6 -4.066 6.047 -2.110 1.00 0.34 C ATOM 78 C GLN A 6 -3.009 5.845 -1.039 1.00 0.33 C ATOM 79 O GLN A 6 -2.829 6.681 -0.158 1.00 0.35 O ATOM 80 CB GLN A 6 -3.496 6.892 -3.241 1.00 0.37 C ATOM 81 CG GLN A 6 -4.062 6.895 -4.341 1.00 0.84 C ATOM 82 CD GLN A 6 -4.429 8.180 -4.700 1.00 1.25 C ATOM 83 OE1 GLN A 6 -4.716 9.023 -4.127 1.00 1.89 O flip ATOM 84 NE2 GLN A 6 -4.454 8.414 -5.482 1.00 1.40 N flip ATOM 0 H GLN A 6 -5.199 7.673 -1.441 1.00 0.35 H new ATOM 0 HA GLN A 6 -4.344 5.060 -2.479 1.00 0.34 H new ATOM 0 HB2 GLN A 6 -3.456 7.923 -2.891 1.00 0.37 H new ATOM 0 HB3 GLN A 6 -2.467 6.570 -3.403 1.00 0.37 H new ATOM 0 HG2 GLN A 6 -3.399 6.476 -5.098 1.00 0.84 H new ATOM 0 HG3 GLN A 6 -4.945 6.257 -4.303 1.00 0.84 H new ATOM 0 HE21 GLN A 6 -4.212 7.753 -6.220 1.00 1.40 H new ATOM 0 HE22 GLN A 6 -4.727 9.367 -5.721 1.00 1.40 H new ATOM 93 N PHE A 7 -2.295 4.732 -1.144 1.00 0.32 N ATOM 94 CA PHE A 7 -1.233 4.409 -0.213 1.00 0.33 C ATOM 95 C PHE A 7 0.114 4.715 -0.856 1.00 0.27 C ATOM 96 O PHE A 7 0.349 4.383 -2.015 1.00 0.31 O ATOM 97 CB PHE A 7 -1.318 2.938 0.201 1.00 0.41 C ATOM 98 CG PHE A 7 -0.060 2.408 0.817 1.00 0.47 C ATOM 99 CD1 PHE A 7 0.301 2.745 2.075 1.00 0.60 C ATOM 100 CD2 PHE A 7 0.756 1.573 0.136 1.00 0.56 C ATOM 101 CE1 PHE A 7 1.454 2.260 2.644 1.00 0.67 C ATOM 102 CE2 PHE A 7 1.910 1.083 0.698 1.00 0.64 C ATOM 103 CZ PHE A 7 2.276 1.443 1.938 1.00 0.64 C ATOM 0 H PHE A 7 -2.438 4.034 -1.874 1.00 0.32 H new ATOM 0 HA PHE A 7 -1.341 5.017 0.685 1.00 0.33 H new ATOM 0 HB2 PHE A 7 -2.137 2.817 0.910 1.00 0.41 H new ATOM 0 HB3 PHE A 7 -1.563 2.338 -0.675 1.00 0.41 H new ATOM 0 HD1 PHE A 7 -0.330 3.410 2.646 1.00 0.60 H new ATOM 0 HD2 PHE A 7 0.495 1.285 -0.872 1.00 0.56 H new ATOM 0 HE1 PHE A 7 1.707 2.530 3.658 1.00 0.67 H new ATOM 0 HE2 PHE A 7 2.530 0.400 0.136 1.00 0.64 H new ATOM 0 HZ PHE A 7 3.204 1.091 2.364 1.00 0.64 H new ATOM 113 N LYS A 8 0.981 5.362 -0.102 1.00 0.26 N ATOM 114 CA LYS A 8 2.297 5.733 -0.589 1.00 0.27 C ATOM 115 C LYS A 8 3.397 5.157 0.292 1.00 0.32 C ATOM 116 O LYS A 8 3.269 5.117 1.505 1.00 0.44 O ATOM 117 CB LYS A 8 2.416 7.251 -0.642 1.00 0.35 C ATOM 118 CG LYS A 8 2.898 7.930 0.109 1.00 0.94 C ATOM 119 CD LYS A 8 2.361 9.065 0.370 1.00 1.36 C ATOM 120 CE LYS A 8 1.651 10.005 -0.256 1.00 0.88 C ATOM 121 NZ LYS A 8 1.569 11.009 0.129 1.00 1.55 N ATOM 0 H LYS A 8 0.796 5.644 0.860 1.00 0.26 H new ATOM 0 HA LYS A 8 2.418 5.320 -1.591 1.00 0.27 H new ATOM 0 HB2 LYS A 8 2.920 7.465 -1.584 1.00 0.35 H new ATOM 0 HB3 LYS A 8 1.393 7.614 -0.739 1.00 0.35 H new ATOM 0 HG2 LYS A 8 2.971 7.380 1.047 1.00 0.94 H new ATOM 0 HG3 LYS A 8 3.917 8.121 -0.229 1.00 0.94 H new ATOM 0 HD2 LYS A 8 1.724 8.826 1.222 1.00 1.36 H new ATOM 0 HD3 LYS A 8 3.207 9.635 0.755 1.00 1.36 H new ATOM 0 HE2 LYS A 8 2.057 10.087 -1.264 1.00 0.88 H new ATOM 0 HE3 LYS A 8 0.635 9.621 -0.352 1.00 0.88 H new ATOM 0 HZ1 LYS A 8 0.881 11.544 -0.439 1.00 1.55 H new ATOM 0 HZ2 LYS A 8 1.250 10.976 1.118 1.00 1.55 H new ATOM 0 HZ3 LYS A 8 2.497 11.476 0.080 1.00 1.55 H new ATOM 135 N LEU A 9 4.485 4.723 -0.328 1.00 0.28 N ATOM 136 CA LEU A 9 5.622 4.160 0.392 1.00 0.34 C ATOM 137 C LEU A 9 6.023 5.070 1.528 1.00 0.49 C ATOM 138 O LEU A 9 6.371 6.198 1.315 1.00 0.62 O ATOM 139 CB LEU A 9 6.790 3.957 -0.565 1.00 0.33 C ATOM 140 CG LEU A 9 8.035 3.253 -0.006 1.00 0.33 C ATOM 141 CD1 LEU A 9 8.711 4.102 1.051 1.00 0.39 C ATOM 142 CD2 LEU A 9 7.695 1.884 0.545 1.00 0.30 C ATOM 0 H LEU A 9 4.606 4.750 -1.340 1.00 0.28 H new ATOM 0 HA LEU A 9 5.337 3.194 0.809 1.00 0.34 H new ATOM 0 HB2 LEU A 9 6.432 3.384 -1.420 1.00 0.33 H new ATOM 0 HB3 LEU A 9 7.093 4.934 -0.941 1.00 0.33 H new ATOM 0 HG LEU A 9 8.733 3.117 -0.832 1.00 0.33 H new ATOM 0 HD11 LEU A 9 9.590 3.580 1.430 1.00 0.39 H new ATOM 0 HD12 LEU A 9 9.015 5.053 0.614 1.00 0.39 H new ATOM 0 HD13 LEU A 9 8.016 4.284 1.870 1.00 0.39 H new ATOM 0 HD21 LEU A 9 8.598 1.413 0.933 1.00 0.30 H new ATOM 0 HD22 LEU A 9 6.966 1.986 1.349 1.00 0.30 H new ATOM 0 HD23 LEU A 9 7.276 1.266 -0.249 1.00 0.30 H new ATOM 154 N SER A 10 5.961 4.576 2.734 1.00 0.63 N ATOM 155 CA SER A 10 6.308 5.352 3.896 1.00 0.82 C ATOM 156 C SER A 10 7.202 4.708 4.793 1.00 0.93 C ATOM 157 O SER A 10 7.054 4.098 5.168 1.00 1.75 O ATOM 158 CB SER A 10 5.169 5.715 4.622 1.00 1.21 C ATOM 159 OG SER A 10 4.870 6.036 4.623 1.00 2.15 O ATOM 0 H SER A 10 5.668 3.621 2.941 1.00 0.63 H new ATOM 0 HA SER A 10 6.816 6.225 3.487 1.00 0.82 H new ATOM 0 HB2 SER A 10 4.549 4.822 4.541 1.00 1.21 H new ATOM 0 HB3 SER A 10 5.547 5.749 5.644 1.00 1.21 H new ATOM 0 HG SER A 10 4.506 6.147 3.720 1.00 2.15 H new ATOM 165 N ASP A 11 8.128 4.856 5.139 1.00 0.84 N ATOM 166 CA ASP A 11 9.046 4.305 6.005 1.00 1.11 C ATOM 167 C ASP A 11 10.413 4.843 5.857 1.00 1.02 C ATOM 168 O ASP A 11 11.126 4.922 6.752 1.00 1.35 O ATOM 169 CB ASP A 11 9.119 2.917 5.860 1.00 1.40 C ATOM 170 CG ASP A 11 9.152 2.403 6.376 1.00 2.29 C ATOM 171 OD1 ASP A 11 8.976 2.254 7.113 1.00 2.79 O ATOM 172 OD2 ASP A 11 9.354 2.151 6.042 1.00 2.99 O ATOM 0 HA ASP A 11 8.676 4.577 6.994 1.00 1.11 H new ATOM 0 HB2 ASP A 11 8.249 2.653 5.258 1.00 1.40 H new ATOM 0 HB3 ASP A 11 9.999 2.747 5.240 1.00 1.40 H new ATOM 177 N ILE A 12 10.776 5.214 4.725 1.00 0.77 N ATOM 178 CA ILE A 12 12.059 5.748 4.469 1.00 0.87 C ATOM 179 C ILE A 12 11.995 7.188 4.138 1.00 0.99 C ATOM 180 O ILE A 12 11.007 7.681 3.989 1.00 1.29 O ATOM 181 CB ILE A 12 12.754 5.040 3.383 1.00 0.97 C ATOM 182 CG1 ILE A 12 12.295 4.216 2.612 1.00 0.61 C ATOM 183 CG2 ILE A 12 13.604 4.468 3.625 1.00 1.72 C ATOM 184 CD1 ILE A 12 11.514 3.052 2.779 1.00 0.71 C ATOM 0 H ILE A 12 10.179 5.162 3.900 1.00 0.77 H new ATOM 0 HA ILE A 12 12.624 5.613 5.391 1.00 0.87 H new ATOM 0 HB ILE A 12 12.810 6.031 2.933 1.00 0.97 H new ATOM 0 HG12 ILE A 12 11.711 4.817 1.915 1.00 0.61 H new ATOM 0 HG13 ILE A 12 13.170 3.860 2.069 1.00 0.61 H new ATOM 0 HG21 ILE A 12 14.003 4.009 2.721 1.00 1.72 H new ATOM 0 HG22 ILE A 12 14.362 5.113 4.069 1.00 1.72 H new ATOM 0 HG23 ILE A 12 13.328 3.689 4.336 1.00 1.72 H new ATOM 0 HD11 ILE A 12 11.321 2.601 1.806 1.00 0.71 H new ATOM 0 HD12 ILE A 12 12.050 2.342 3.408 1.00 0.71 H new ATOM 0 HD13 ILE A 12 10.567 3.314 3.252 1.00 0.71 H new ATOM 196 N GLY A 13 13.058 7.855 4.029 1.00 1.02 N ATOM 197 CA GLY A 13 13.109 9.229 3.721 1.00 1.21 C ATOM 198 C GLY A 13 13.242 9.555 2.321 1.00 1.14 C ATOM 199 O GLY A 13 13.592 8.784 1.639 1.00 1.13 O ATOM 0 H GLY A 13 13.981 7.440 4.159 1.00 1.02 H new ATOM 0 HA2 GLY A 13 12.202 9.701 4.100 1.00 1.21 H new ATOM 0 HA3 GLY A 13 13.947 9.672 4.259 1.00 1.21 H new ATOM 203 N GLU A 14 12.958 10.700 1.892 1.00 1.38 N ATOM 204 CA GLU A 14 13.043 11.128 0.564 1.00 1.46 C ATOM 205 C GLU A 14 14.366 11.328 0.117 1.00 1.30 C ATOM 206 O GLU A 14 14.583 12.227 -0.142 1.00 1.58 O ATOM 207 CB GLU A 14 12.361 12.361 0.353 1.00 1.87 C ATOM 208 CG GLU A 14 11.826 12.691 -0.025 1.00 2.30 C ATOM 209 CD GLU A 14 11.277 13.537 0.020 1.00 2.82 C ATOM 210 OE1 GLU A 14 11.401 14.222 -0.209 1.00 3.35 O ATOM 211 OE2 GLU A 14 10.724 13.514 0.283 1.00 3.14 O ATOM 0 H GLU A 14 12.628 11.437 2.515 1.00 1.38 H new ATOM 0 HA GLU A 14 12.582 10.316 0.002 1.00 1.46 H new ATOM 0 HB2 GLU A 14 12.055 12.594 1.373 1.00 1.87 H new ATOM 0 HB3 GLU A 14 13.201 13.013 0.116 1.00 1.87 H new ATOM 0 HG2 GLU A 14 12.255 12.750 -1.025 1.00 2.30 H new ATOM 0 HG3 GLU A 14 11.056 11.920 -0.053 1.00 2.30 H new ATOM 218 N GLY A 15 15.248 10.485 0.025 1.00 1.26 N ATOM 219 CA GLY A 15 16.534 10.592 -0.397 1.00 1.24 C ATOM 220 C GLY A 15 17.424 9.462 -0.033 1.00 1.13 C ATOM 221 O GLY A 15 18.455 9.373 -0.473 1.00 1.39 O ATOM 0 H GLY A 15 15.047 9.522 0.295 1.00 1.26 H new ATOM 0 HA2 GLY A 15 16.534 10.696 -1.482 1.00 1.24 H new ATOM 0 HA3 GLY A 15 16.956 11.510 0.011 1.00 1.24 H new ATOM 225 N ILE A 16 17.026 8.599 0.772 1.00 0.97 N ATOM 226 CA ILE A 16 17.796 7.473 1.196 1.00 0.93 C ATOM 227 C ILE A 16 17.415 6.230 0.436 1.00 0.90 C ATOM 228 O ILE A 16 16.867 6.262 -0.417 1.00 1.34 O ATOM 229 CB ILE A 16 17.619 7.216 2.685 1.00 0.91 C ATOM 230 CG1 ILE A 16 16.234 6.679 2.994 1.00 0.81 C ATOM 231 CG2 ILE A 16 17.885 8.473 3.452 1.00 1.03 C ATOM 232 CD1 ILE A 16 16.133 5.684 3.688 1.00 1.05 C ATOM 0 H ILE A 16 16.100 8.633 1.198 1.00 0.97 H new ATOM 0 HA ILE A 16 18.840 7.710 0.992 1.00 0.93 H new ATOM 0 HB ILE A 16 18.338 6.455 2.990 1.00 0.91 H new ATOM 0 HG12 ILE A 16 15.671 7.477 3.477 1.00 0.81 H new ATOM 0 HG13 ILE A 16 15.741 6.471 2.044 1.00 0.81 H new ATOM 0 HG21 ILE A 16 17.757 8.283 4.518 1.00 1.03 H new ATOM 0 HG22 ILE A 16 18.906 8.805 3.263 1.00 1.03 H new ATOM 0 HG23 ILE A 16 17.187 9.247 3.135 1.00 1.03 H new ATOM 0 HD11 ILE A 16 15.080 5.433 3.813 1.00 1.05 H new ATOM 0 HD12 ILE A 16 16.650 4.852 3.209 1.00 1.05 H new ATOM 0 HD13 ILE A 16 16.579 5.875 4.664 1.00 1.05 H new ATOM 244 N ARG A 17 17.701 5.139 0.760 1.00 0.80 N ATOM 245 CA ARG A 17 17.374 3.887 0.116 1.00 0.73 C ATOM 246 C ARG A 17 15.874 3.653 0.140 1.00 0.61 C ATOM 247 O ARG A 17 15.184 4.091 1.054 1.00 0.60 O ATOM 248 CB ARG A 17 18.088 2.732 0.802 1.00 0.80 C ATOM 249 CG ARG A 17 18.732 2.069 0.381 1.00 1.31 C ATOM 250 CD ARG A 17 19.173 1.238 0.494 1.00 1.82 C ATOM 251 NE ARG A 17 19.284 0.558 0.388 1.00 2.51 N ATOM 252 CZ ARG A 17 19.619 -0.324 0.257 1.00 2.92 C ATOM 253 NH1 ARG A 17 19.873 -0.631 0.216 1.00 2.87 N ATOM 254 NH2 ARG A 17 19.700 -0.899 0.167 1.00 3.85 N ATOM 0 H ARG A 17 18.255 4.982 1.602 1.00 0.80 H new ATOM 0 HA ARG A 17 17.706 3.941 -0.921 1.00 0.73 H new ATOM 0 HB2 ARG A 17 18.639 3.184 1.627 1.00 0.80 H new ATOM 0 HB3 ARG A 17 17.297 2.125 1.241 1.00 0.80 H new ATOM 0 HG2 ARG A 17 18.241 1.901 -0.577 1.00 1.31 H new ATOM 0 HG3 ARG A 17 19.586 2.719 0.192 1.00 1.31 H new ATOM 0 HD2 ARG A 17 20.177 1.581 0.242 1.00 1.82 H new ATOM 0 HD3 ARG A 17 19.113 1.198 1.582 1.00 1.82 H new ATOM 0 HE ARG A 17 18.299 0.305 0.314 1.00 2.51 H new ATOM 0 HH11 ARG A 17 20.879 -0.472 0.275 1.00 2.87 H new ATOM 0 HH12 ARG A 17 19.514 -1.572 0.052 1.00 2.87 H new ATOM 0 HH21 ARG A 17 18.896 -1.514 0.041 1.00 3.85 H new ATOM 0 HH22 ARG A 17 20.645 -1.282 0.137 1.00 3.85 H new ATOM 268 N GLU A 18 15.375 2.964 -0.870 1.00 0.53 N ATOM 269 CA GLU A 18 13.956 2.674 -0.965 1.00 0.43 C ATOM 270 C GLU A 18 13.673 1.263 -0.468 1.00 0.37 C ATOM 271 O GLU A 18 14.599 0.519 -0.156 1.00 0.42 O ATOM 272 CB GLU A 18 13.485 2.860 -2.400 1.00 0.41 C ATOM 273 CG GLU A 18 13.489 4.306 -2.840 1.00 0.47 C ATOM 274 CD GLU A 18 14.260 4.679 -3.740 1.00 0.90 C ATOM 275 OE1 GLU A 18 15.030 4.795 -3.725 1.00 1.53 O ATOM 276 OE2 GLU A 18 14.095 4.858 -4.461 1.00 1.51 O ATOM 0 H GLU A 18 15.934 2.594 -1.639 1.00 0.53 H new ATOM 0 HA GLU A 18 13.403 3.368 -0.332 1.00 0.43 H new ATOM 0 HB2 GLU A 18 14.127 2.282 -3.065 1.00 0.41 H new ATOM 0 HB3 GLU A 18 12.477 2.458 -2.501 1.00 0.41 H new ATOM 0 HG2 GLU A 18 12.476 4.551 -3.159 1.00 0.47 H new ATOM 0 HG3 GLU A 18 13.701 4.912 -1.959 1.00 0.47 H new ATOM 283 N VAL A 19 12.401 0.896 -0.364 1.00 0.29 N ATOM 284 CA VAL A 19 12.064 -0.436 0.138 1.00 0.26 C ATOM 285 C VAL A 19 11.188 -1.229 -0.824 1.00 0.23 C ATOM 286 O VAL A 19 10.380 -0.670 -1.561 1.00 0.26 O ATOM 287 CB VAL A 19 11.369 -0.364 1.509 1.00 0.27 C ATOM 288 CG1 VAL A 19 9.995 0.261 1.384 1.00 0.27 C ATOM 289 CG2 VAL A 19 11.278 -1.745 2.133 1.00 0.28 C ATOM 0 H VAL A 19 11.604 1.482 -0.612 1.00 0.29 H new ATOM 0 HA VAL A 19 13.016 -0.958 0.238 1.00 0.26 H new ATOM 0 HB VAL A 19 11.969 0.269 2.163 1.00 0.27 H new ATOM 0 HG11 VAL A 19 9.523 0.301 2.366 1.00 0.27 H new ATOM 0 HG12 VAL A 19 10.090 1.271 0.985 1.00 0.27 H new ATOM 0 HG13 VAL A 19 9.382 -0.339 0.711 1.00 0.27 H new ATOM 0 HG21 VAL A 19 10.784 -1.675 3.102 1.00 0.28 H new ATOM 0 HG22 VAL A 19 10.704 -2.402 1.480 1.00 0.28 H new ATOM 0 HG23 VAL A 19 12.281 -2.151 2.266 1.00 0.28 H new ATOM 299 N THR A 20 11.361 -2.547 -0.797 1.00 0.22 N ATOM 300 CA THR A 20 10.602 -3.448 -1.652 1.00 0.24 C ATOM 301 C THR A 20 9.444 -4.069 -0.895 1.00 0.19 C ATOM 302 O THR A 20 9.460 -4.143 0.332 1.00 0.20 O ATOM 303 CB THR A 20 11.485 -4.584 -2.198 1.00 0.33 C ATOM 304 OG1 THR A 20 12.693 -4.183 -2.359 1.00 0.88 O ATOM 305 CG2 THR A 20 11.059 -5.145 -3.423 1.00 0.44 C ATOM 0 H THR A 20 12.028 -3.017 -0.185 1.00 0.22 H new ATOM 0 HA THR A 20 10.226 -2.849 -2.481 1.00 0.24 H new ATOM 0 HB THR A 20 11.406 -5.362 -1.439 1.00 0.33 H new ATOM 0 HG1 THR A 20 13.239 -4.920 -2.705 1.00 0.88 H new ATOM 0 HG21 THR A 20 11.748 -5.936 -3.720 1.00 0.44 H new ATOM 0 HG22 THR A 20 10.059 -5.561 -3.304 1.00 0.44 H new ATOM 0 HG23 THR A 20 11.041 -4.371 -4.191 1.00 0.44 H new ATOM 313 N VAL A 21 8.448 -4.532 -1.633 1.00 0.17 N ATOM 314 CA VAL A 21 7.292 -5.168 -1.023 1.00 0.16 C ATOM 315 C VAL A 21 7.612 -6.611 -0.656 1.00 0.18 C ATOM 316 O VAL A 21 8.127 -7.365 -1.470 1.00 0.26 O ATOM 317 CB VAL A 21 6.068 -5.140 -1.953 1.00 0.16 C ATOM 318 CG1 VAL A 21 4.852 -5.710 -1.247 1.00 0.22 C ATOM 319 CG2 VAL A 21 5.797 -3.726 -2.435 1.00 0.20 C ATOM 0 H VAL A 21 8.417 -4.480 -2.651 1.00 0.17 H new ATOM 0 HA VAL A 21 7.051 -4.603 -0.123 1.00 0.16 H new ATOM 0 HB VAL A 21 6.281 -5.761 -2.823 1.00 0.16 H new ATOM 0 HG11 VAL A 21 3.995 -5.683 -1.920 1.00 0.22 H new ATOM 0 HG12 VAL A 21 5.051 -6.741 -0.955 1.00 0.22 H new ATOM 0 HG13 VAL A 21 4.635 -5.116 -0.359 1.00 0.22 H new ATOM 0 HG21 VAL A 21 4.927 -3.726 -3.092 1.00 0.20 H new ATOM 0 HG22 VAL A 21 5.605 -3.080 -1.578 1.00 0.20 H new ATOM 0 HG23 VAL A 21 6.664 -3.355 -2.981 1.00 0.20 H new ATOM 329 N LYS A 22 7.318 -6.987 0.576 1.00 0.18 N ATOM 330 CA LYS A 22 7.590 -8.338 1.045 1.00 0.23 C ATOM 331 C LYS A 22 6.351 -9.219 0.945 1.00 0.23 C ATOM 332 O LYS A 22 6.457 -10.427 0.755 1.00 0.29 O ATOM 333 CB LYS A 22 8.090 -8.307 2.487 1.00 0.29 C ATOM 334 CG LYS A 22 9.074 -9.310 2.805 1.00 0.61 C ATOM 335 CD LYS A 22 9.752 -9.741 3.020 1.00 1.12 C ATOM 336 CE LYS A 22 10.467 -10.517 3.211 1.00 1.57 C ATOM 337 NZ LYS A 22 11.056 -10.872 3.543 1.00 2.34 N ATOM 0 H LYS A 22 6.890 -6.376 1.272 1.00 0.18 H new ATOM 0 HA LYS A 22 8.363 -8.763 0.405 1.00 0.23 H new ATOM 0 HB2 LYS A 22 8.515 -7.324 2.689 1.00 0.29 H new ATOM 0 HB3 LYS A 22 7.238 -8.429 3.155 1.00 0.29 H new ATOM 0 HG2 LYS A 22 8.436 -9.810 3.534 1.00 0.61 H new ATOM 0 HG3 LYS A 22 8.950 -9.836 1.859 1.00 0.61 H new ATOM 0 HD2 LYS A 22 10.429 -9.150 2.403 1.00 1.12 H new ATOM 0 HD3 LYS A 22 9.799 -9.330 4.029 1.00 1.12 H new ATOM 0 HE2 LYS A 22 9.743 -11.318 3.356 1.00 1.57 H new ATOM 0 HE3 LYS A 22 10.834 -10.601 2.188 1.00 1.57 H new ATOM 0 HZ1 LYS A 22 10.899 -11.900 3.522 1.00 2.34 H new ATOM 0 HZ2 LYS A 22 11.932 -10.645 3.030 1.00 2.34 H new ATOM 0 HZ3 LYS A 22 11.141 -10.555 4.530 1.00 2.34 H new ATOM 351 N GLU A 23 5.178 -8.613 1.080 1.00 0.22 N ATOM 352 CA GLU A 23 3.929 -9.357 1.008 1.00 0.25 C ATOM 353 C GLU A 23 2.868 -8.605 0.212 1.00 0.21 C ATOM 354 O GLU A 23 2.611 -7.435 0.452 1.00 0.28 O ATOM 355 CB GLU A 23 3.410 -9.653 2.411 1.00 0.33 C ATOM 356 CG GLU A 23 3.396 -10.916 2.798 1.00 0.85 C ATOM 357 CD GLU A 23 3.214 -11.644 3.415 1.00 1.21 C ATOM 358 OE1 GLU A 23 3.008 -11.481 3.861 1.00 2.04 O ATOM 359 OE2 GLU A 23 3.280 -12.376 3.452 1.00 1.65 O ATOM 0 H GLU A 23 5.066 -7.612 1.239 1.00 0.22 H new ATOM 0 HA GLU A 23 4.135 -10.294 0.491 1.00 0.25 H new ATOM 0 HB2 GLU A 23 4.016 -9.090 3.121 1.00 0.33 H new ATOM 0 HB3 GLU A 23 2.393 -9.267 2.483 1.00 0.33 H new ATOM 0 HG2 GLU A 23 2.862 -11.322 1.939 1.00 0.85 H new ATOM 0 HG3 GLU A 23 4.455 -11.124 2.642 1.00 0.85 H new ATOM 366 N TRP A 24 2.250 -9.297 -0.729 1.00 0.22 N ATOM 367 CA TRP A 24 1.204 -8.718 -1.563 1.00 0.21 C ATOM 368 C TRP A 24 -0.034 -9.607 -1.536 1.00 0.23 C ATOM 369 O TRP A 24 0.018 -10.763 -1.949 1.00 0.27 O ATOM 370 CB TRP A 24 1.704 -8.551 -2.999 1.00 0.22 C ATOM 371 CG TRP A 24 2.223 -7.181 -3.294 1.00 0.20 C ATOM 372 CD1 TRP A 24 3.482 -6.856 -3.685 1.00 0.24 C ATOM 373 CD2 TRP A 24 1.499 -5.951 -3.223 1.00 0.23 C ATOM 374 NE1 TRP A 24 3.587 -5.500 -3.864 1.00 0.26 N ATOM 375 CE2 TRP A 24 2.384 -4.923 -3.587 1.00 0.24 C ATOM 376 CE3 TRP A 24 0.190 -5.619 -2.889 1.00 0.29 C ATOM 377 CZ2 TRP A 24 2.001 -3.587 -3.626 1.00 0.28 C ATOM 378 CZ3 TRP A 24 -0.188 -4.294 -2.928 1.00 0.35 C ATOM 379 CH2 TRP A 24 0.714 -3.292 -3.294 1.00 0.33 C ATOM 0 H TRP A 24 2.456 -10.274 -0.938 1.00 0.22 H new ATOM 0 HA TRP A 24 0.942 -7.736 -1.170 1.00 0.21 H new ATOM 0 HB2 TRP A 24 2.494 -9.278 -3.187 1.00 0.22 H new ATOM 0 HB3 TRP A 24 0.890 -8.779 -3.687 1.00 0.22 H new ATOM 0 HD1 TRP A 24 4.285 -7.563 -3.834 1.00 0.24 H new ATOM 0 HE1 TRP A 24 4.429 -5.004 -4.157 1.00 0.26 H new ATOM 0 HE3 TRP A 24 -0.517 -6.385 -2.605 1.00 0.29 H new ATOM 0 HZ2 TRP A 24 2.698 -2.812 -3.909 1.00 0.28 H new ATOM 0 HZ3 TRP A 24 -1.202 -4.025 -2.670 1.00 0.35 H new ATOM 0 HH2 TRP A 24 0.384 -2.264 -3.314 1.00 0.33 H new ATOM 390 N TYR A 25 -1.141 -9.076 -1.032 1.00 0.24 N ATOM 391 CA TYR A 25 -2.375 -9.851 -0.941 1.00 0.27 C ATOM 392 C TYR A 25 -3.523 -9.190 -1.692 1.00 0.29 C ATOM 393 O TYR A 25 -4.661 -9.402 -1.376 1.00 0.50 O ATOM 394 CB TYR A 25 -2.764 -10.049 0.521 1.00 0.31 C ATOM 395 CG TYR A 25 -2.492 -11.400 1.040 1.00 0.56 C ATOM 396 CD1 TYR A 25 -3.232 -12.362 0.869 1.00 0.92 C ATOM 397 CD2 TYR A 25 -1.495 -11.713 1.702 1.00 0.95 C ATOM 398 CE1 TYR A 25 -2.986 -13.598 1.342 1.00 1.18 C ATOM 399 CE2 TYR A 25 -1.243 -12.946 2.178 1.00 1.18 C ATOM 400 CZ TYR A 25 -1.993 -13.885 1.997 1.00 1.15 C ATOM 401 OH TYR A 25 -1.743 -15.114 2.469 1.00 1.46 O ATOM 0 H TYR A 25 -1.212 -8.120 -0.682 1.00 0.24 H new ATOM 0 HA TYR A 25 -2.186 -10.818 -1.407 1.00 0.27 H new ATOM 0 HB2 TYR A 25 -2.226 -9.323 1.130 1.00 0.31 H new ATOM 0 HB3 TYR A 25 -3.827 -9.835 0.635 1.00 0.31 H new ATOM 0 HD1 TYR A 25 -4.139 -12.208 0.303 1.00 0.92 H new ATOM 0 HD2 TYR A 25 -0.773 -10.939 1.914 1.00 0.95 H new ATOM 0 HE1 TYR A 25 -3.703 -14.378 1.132 1.00 1.18 H new ATOM 0 HE2 TYR A 25 -0.337 -13.108 2.744 1.00 1.18 H new ATOM 0 HH TYR A 25 -0.895 -15.109 2.961 1.00 1.46 H new ATOM 411 N VAL A 26 -3.227 -8.394 -2.687 1.00 0.22 N ATOM 412 CA VAL A 26 -4.249 -7.716 -3.473 1.00 0.20 C ATOM 413 C VAL A 26 -3.781 -7.474 -4.902 1.00 0.20 C ATOM 414 O VAL A 26 -2.595 -7.542 -5.189 1.00 0.29 O ATOM 415 CB VAL A 26 -4.650 -6.379 -2.831 1.00 0.27 C ATOM 416 CG1 VAL A 26 -5.059 -6.591 -1.404 1.00 0.46 C ATOM 417 CG2 VAL A 26 -3.528 -5.382 -2.917 1.00 0.37 C ATOM 0 H VAL A 26 -2.272 -8.191 -2.983 1.00 0.22 H new ATOM 0 HA VAL A 26 -5.119 -8.372 -3.495 1.00 0.20 H new ATOM 0 HB VAL A 26 -5.500 -5.976 -3.382 1.00 0.27 H new ATOM 0 HG11 VAL A 26 -5.341 -5.636 -0.961 1.00 0.46 H new ATOM 0 HG12 VAL A 26 -5.908 -7.273 -1.366 1.00 0.46 H new ATOM 0 HG13 VAL A 26 -4.226 -7.018 -0.846 1.00 0.46 H new ATOM 0 HG21 VAL A 26 -3.838 -4.445 -2.455 1.00 0.37 H new ATOM 0 HG22 VAL A 26 -2.654 -5.772 -2.395 1.00 0.37 H new ATOM 0 HG23 VAL A 26 -3.277 -5.206 -3.963 1.00 0.37 H new ATOM 427 N LYS A 27 -4.720 -7.195 -5.795 1.00 0.19 N ATOM 428 CA LYS A 27 -4.398 -6.949 -7.194 1.00 0.24 C ATOM 429 C LYS A 27 -5.266 -5.843 -7.781 1.00 0.20 C ATOM 430 O LYS A 27 -6.285 -5.469 -7.209 1.00 0.20 O ATOM 431 CB LYS A 27 -4.572 -8.225 -8.005 1.00 0.33 C ATOM 432 CG LYS A 27 -3.412 -9.022 -8.117 1.00 0.74 C ATOM 433 CD LYS A 27 -2.715 -9.389 -8.767 1.00 1.02 C ATOM 434 CE LYS A 27 -1.455 -9.610 -9.036 1.00 1.09 C ATOM 435 NZ LYS A 27 -0.961 -10.162 -9.531 1.00 1.81 N ATOM 0 H LYS A 27 -5.714 -7.133 -5.575 1.00 0.19 H new ATOM 0 HA LYS A 27 -3.358 -6.626 -7.243 1.00 0.24 H new ATOM 0 HB2 LYS A 27 -5.363 -8.822 -7.550 1.00 0.33 H new ATOM 0 HB3 LYS A 27 -4.910 -7.958 -9.006 1.00 0.33 H new ATOM 0 HG2 LYS A 27 -2.765 -8.533 -7.389 1.00 0.74 H new ATOM 0 HG3 LYS A 27 -3.763 -9.947 -7.660 1.00 0.74 H new ATOM 0 HD2 LYS A 27 -3.103 -10.400 -8.892 1.00 1.02 H new ATOM 0 HD3 LYS A 27 -2.992 -8.828 -9.660 1.00 1.02 H new ATOM 0 HE2 LYS A 27 -1.122 -8.632 -9.384 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -1.032 -9.756 -8.042 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -0.148 -9.644 -9.922 1.00 1.81 H new ATOM 0 HZ2 LYS A 27 -0.620 -10.947 -8.940 1.00 1.81 H new ATOM 0 HZ3 LYS A 27 -1.538 -10.540 -10.309 1.00 1.81 H new ATOM 449 N GLU A 28 -4.851 -5.324 -8.929 1.00 0.23 N ATOM 450 CA GLU A 28 -5.586 -4.259 -9.605 1.00 0.23 C ATOM 451 C GLU A 28 -7.037 -4.666 -9.830 1.00 0.21 C ATOM 452 O GLU A 28 -7.316 -5.788 -10.248 1.00 0.22 O ATOM 453 CB GLU A 28 -4.933 -3.925 -10.949 1.00 0.27 C ATOM 454 CG GLU A 28 -3.420 -3.987 -10.931 1.00 0.33 C ATOM 455 CD GLU A 28 -2.803 -4.002 -11.847 1.00 1.04 C ATOM 456 OE1 GLU A 28 -2.968 -3.730 -12.404 1.00 1.78 O ATOM 457 OE2 GLU A 28 -2.153 -4.285 -12.006 1.00 1.66 O ATOM 0 H GLU A 28 -4.006 -5.624 -9.415 1.00 0.23 H new ATOM 0 HA GLU A 28 -5.561 -3.376 -8.967 1.00 0.23 H new ATOM 0 HB2 GLU A 28 -5.306 -4.617 -11.704 1.00 0.27 H new ATOM 0 HB3 GLU A 28 -5.242 -2.925 -11.253 1.00 0.27 H new ATOM 0 HG2 GLU A 28 -3.084 -3.130 -10.347 1.00 0.33 H new ATOM 0 HG3 GLU A 28 -3.155 -4.881 -10.367 1.00 0.33 H new ATOM 464 N GLY A 29 -7.963 -3.753 -9.546 1.00 0.22 N ATOM 465 CA GLY A 29 -9.370 -4.058 -9.725 1.00 0.22 C ATOM 466 C GLY A 29 -9.901 -5.009 -8.666 1.00 0.19 C ATOM 467 O GLY A 29 -11.054 -5.433 -8.730 1.00 0.20 O ATOM 0 H GLY A 29 -7.765 -2.815 -9.198 1.00 0.22 H new ATOM 0 HA2 GLY A 29 -9.945 -3.132 -9.698 1.00 0.22 H new ATOM 0 HA3 GLY A 29 -9.520 -4.498 -10.711 1.00 0.22 H new ATOM 471 N ASP A 30 -9.053 -5.363 -7.702 1.00 0.15 N ATOM 472 CA ASP A 30 -9.439 -6.288 -6.644 1.00 0.14 C ATOM 473 C ASP A 30 -9.863 -5.548 -5.384 1.00 0.12 C ATOM 474 O ASP A 30 -9.437 -4.420 -5.140 1.00 0.11 O ATOM 475 CB ASP A 30 -8.282 -7.232 -6.320 1.00 0.15 C ATOM 476 CG ASP A 30 -8.600 -8.524 -6.199 1.00 0.73 C ATOM 477 OD1 ASP A 30 -9.325 -8.929 -6.089 1.00 1.29 O ATOM 478 OD2 ASP A 30 -8.125 -9.129 -6.213 1.00 1.42 O ATOM 0 H ASP A 30 -8.094 -5.022 -7.634 1.00 0.15 H new ATOM 0 HA ASP A 30 -10.291 -6.865 -7.004 1.00 0.14 H new ATOM 0 HB2 ASP A 30 -7.529 -7.135 -7.102 1.00 0.15 H new ATOM 0 HB3 ASP A 30 -7.819 -6.903 -5.390 1.00 0.15 H new ATOM 483 N THR A 31 -10.702 -6.195 -4.585 1.00 0.13 N ATOM 484 CA THR A 31 -11.182 -5.603 -3.347 1.00 0.13 C ATOM 485 C THR A 31 -10.409 -6.136 -2.147 1.00 0.14 C ATOM 486 O THR A 31 -9.956 -7.277 -2.142 1.00 0.18 O ATOM 487 CB THR A 31 -12.682 -5.871 -3.135 1.00 0.16 C ATOM 488 OG1 THR A 31 -13.388 -5.707 -4.361 1.00 0.24 O ATOM 489 CG2 THR A 31 -13.251 -4.936 -2.093 1.00 0.25 C ATOM 0 H THR A 31 -11.063 -7.130 -4.774 1.00 0.13 H new ATOM 0 HA THR A 31 -11.023 -4.528 -3.432 1.00 0.13 H new ATOM 0 HB THR A 31 -12.798 -6.897 -2.786 1.00 0.16 H new ATOM 0 HG1 THR A 31 -14.341 -5.882 -4.215 1.00 0.24 H new ATOM 0 HG21 THR A 31 -14.313 -5.143 -1.959 1.00 0.25 H new ATOM 0 HG22 THR A 31 -12.730 -5.085 -1.147 1.00 0.25 H new ATOM 0 HG23 THR A 31 -13.121 -3.904 -2.420 1.00 0.25 H new ATOM 497 N VAL A 32 -10.266 -5.296 -1.133 1.00 0.15 N ATOM 498 CA VAL A 32 -9.551 -5.661 0.082 1.00 0.17 C ATOM 499 C VAL A 32 -10.521 -5.903 1.229 1.00 0.19 C ATOM 500 O VAL A 32 -11.676 -5.489 1.173 1.00 0.21 O ATOM 501 CB VAL A 32 -8.530 -4.578 0.518 1.00 0.18 C ATOM 502 CG1 VAL A 32 -7.120 -5.090 0.343 1.00 0.22 C ATOM 503 CG2 VAL A 32 -8.716 -3.271 -0.239 1.00 0.23 C ATOM 0 H VAL A 32 -10.640 -4.347 -1.128 1.00 0.15 H new ATOM 0 HA VAL A 32 -9.006 -6.576 -0.150 1.00 0.17 H new ATOM 0 HB VAL A 32 -8.710 -4.368 1.572 1.00 0.18 H new ATOM 0 HG11 VAL A 32 -6.413 -4.321 0.652 1.00 0.22 H new ATOM 0 HG12 VAL A 32 -6.978 -5.981 0.955 1.00 0.22 H new ATOM 0 HG13 VAL A 32 -6.951 -5.338 -0.705 1.00 0.22 H new ATOM 0 HG21 VAL A 32 -7.978 -2.545 0.102 1.00 0.23 H new ATOM 0 HG22 VAL A 32 -8.586 -3.447 -1.307 1.00 0.23 H new ATOM 0 HG23 VAL A 32 -9.718 -2.883 -0.055 1.00 0.23 H new ATOM 513 N SER A 33 -10.038 -6.570 2.268 1.00 0.22 N ATOM 514 CA SER A 33 -10.855 -6.867 3.437 1.00 0.27 C ATOM 515 C SER A 33 -10.089 -6.569 4.716 1.00 0.32 C ATOM 516 O SER A 33 -8.891 -6.353 4.688 1.00 0.39 O ATOM 517 CB SER A 33 -11.293 -8.327 3.423 1.00 0.33 C ATOM 518 OG SER A 33 -12.124 -8.611 2.945 1.00 1.05 O ATOM 0 H SER A 33 -9.081 -6.917 2.325 1.00 0.22 H new ATOM 0 HA SER A 33 -11.740 -6.232 3.403 1.00 0.27 H new ATOM 0 HB2 SER A 33 -10.469 -8.903 3.001 1.00 0.33 H new ATOM 0 HB3 SER A 33 -11.400 -8.638 4.462 1.00 0.33 H new ATOM 0 HG SER A 33 -12.243 -9.579 3.043 1.00 1.05 H new ATOM 524 N GLN A 34 -10.788 -6.556 5.834 1.00 0.37 N ATOM 525 CA GLN A 34 -10.172 -6.281 7.122 1.00 0.45 C ATOM 526 C GLN A 34 -9.052 -7.263 7.417 1.00 0.48 C ATOM 527 O GLN A 34 -8.104 -6.940 8.115 1.00 0.58 O ATOM 528 CB GLN A 34 -11.218 -6.338 8.232 1.00 0.53 C ATOM 529 CG GLN A 34 -11.569 -5.684 8.802 1.00 1.18 C ATOM 530 CD GLN A 34 -12.516 -5.856 9.566 1.00 1.67 C ATOM 531 OE1 GLN A 34 -12.848 -5.729 10.041 1.00 2.22 O ATOM 532 NE2 GLN A 34 -12.954 -6.147 9.689 1.00 2.26 N ATOM 0 H GLN A 34 -11.791 -6.734 5.878 1.00 0.37 H new ATOM 0 HA GLN A 34 -9.746 -5.279 7.081 1.00 0.45 H new ATOM 0 HB2 GLN A 34 -12.097 -6.757 7.742 1.00 0.53 H new ATOM 0 HB3 GLN A 34 -10.837 -7.101 8.911 1.00 0.53 H new ATOM 0 HG2 GLN A 34 -10.738 -5.350 9.423 1.00 1.18 H new ATOM 0 HG3 GLN A 34 -11.847 -4.846 8.163 1.00 1.18 H new ATOM 0 HE21 GLN A 34 -13.226 -6.934 9.099 1.00 2.26 H new ATOM 0 HE22 GLN A 34 -13.510 -5.910 10.511 1.00 2.26 H new ATOM 541 N PHE A 35 -9.168 -8.463 6.884 1.00 0.47 N ATOM 542 CA PHE A 35 -8.165 -9.492 7.095 1.00 0.54 C ATOM 543 C PHE A 35 -7.193 -9.574 5.924 1.00 0.48 C ATOM 544 O PHE A 35 -6.098 -10.111 6.051 1.00 0.56 O ATOM 545 CB PHE A 35 -8.837 -10.840 7.306 1.00 0.65 C ATOM 546 CG PHE A 35 -8.862 -11.449 7.808 1.00 1.47 C ATOM 547 CD1 PHE A 35 -9.452 -11.343 8.495 1.00 2.20 C ATOM 548 CD2 PHE A 35 -8.296 -12.125 7.594 1.00 2.19 C ATOM 549 CE1 PHE A 35 -9.475 -11.900 8.958 1.00 3.28 C ATOM 550 CE2 PHE A 35 -8.316 -12.685 8.055 1.00 3.27 C ATOM 551 CZ PHE A 35 -8.910 -12.576 8.736 1.00 3.74 C ATOM 0 H PHE A 35 -9.951 -8.752 6.298 1.00 0.47 H new ATOM 0 HA PHE A 35 -7.596 -9.226 7.986 1.00 0.54 H new ATOM 0 HB2 PHE A 35 -9.890 -10.562 7.257 1.00 0.65 H new ATOM 0 HB3 PHE A 35 -8.597 -11.346 6.371 1.00 0.65 H new ATOM 0 HD1 PHE A 35 -10.065 -10.461 8.609 1.00 2.20 H new ATOM 0 HD2 PHE A 35 -7.649 -12.099 6.729 1.00 2.19 H new ATOM 0 HE1 PHE A 35 -10.117 -11.924 9.826 1.00 3.28 H new ATOM 0 HE2 PHE A 35 -7.699 -13.565 7.944 1.00 3.27 H new ATOM 0 HZ PHE A 35 -8.951 -13.416 9.414 1.00 3.74 H new ATOM 561 N ASP A 36 -7.599 -9.045 4.782 1.00 0.36 N ATOM 562 CA ASP A 36 -6.759 -9.070 3.595 1.00 0.32 C ATOM 563 C ASP A 36 -5.977 -7.773 3.444 1.00 0.25 C ATOM 564 O ASP A 36 -6.482 -6.795 2.907 1.00 0.23 O ATOM 565 CB ASP A 36 -7.611 -9.311 2.352 1.00 0.33 C ATOM 566 CG ASP A 36 -7.389 -10.588 1.738 1.00 0.59 C ATOM 567 OD1 ASP A 36 -6.844 -11.326 2.157 1.00 1.05 O ATOM 568 OD2 ASP A 36 -7.761 -10.849 0.837 1.00 1.03 O ATOM 0 H ASP A 36 -8.504 -8.593 4.651 1.00 0.36 H new ATOM 0 HA ASP A 36 -6.045 -9.886 3.707 1.00 0.32 H new ATOM 0 HB2 ASP A 36 -8.664 -9.226 2.622 1.00 0.33 H new ATOM 0 HB3 ASP A 36 -7.405 -8.527 1.623 1.00 0.33 H new ATOM 573 N SER A 37 -4.738 -7.775 3.916 1.00 0.27 N ATOM 574 CA SER A 37 -3.881 -6.601 3.828 1.00 0.24 C ATOM 575 C SER A 37 -3.566 -6.275 2.374 1.00 0.19 C ATOM 576 O SER A 37 -3.670 -7.133 1.502 1.00 0.22 O ATOM 577 CB SER A 37 -2.585 -6.831 4.603 1.00 0.29 C ATOM 578 OG SER A 37 -2.385 -7.768 5.000 1.00 1.04 O ATOM 0 H SER A 37 -4.303 -8.580 4.366 1.00 0.27 H new ATOM 0 HA SER A 37 -4.412 -5.757 4.268 1.00 0.24 H new ATOM 0 HB2 SER A 37 -1.759 -6.575 3.940 1.00 0.29 H new ATOM 0 HB3 SER A 37 -2.566 -6.117 5.426 1.00 0.29 H new ATOM 0 HG SER A 37 -1.521 -7.750 5.462 1.00 1.04 H new ATOM 584 N ILE A 38 -3.181 -5.032 2.114 1.00 0.18 N ATOM 585 CA ILE A 38 -2.855 -4.608 0.758 1.00 0.17 C ATOM 586 C ILE A 38 -1.398 -4.905 0.431 1.00 0.22 C ATOM 587 O ILE A 38 -1.096 -5.843 -0.305 1.00 0.26 O ATOM 588 CB ILE A 38 -3.145 -3.109 0.550 1.00 0.20 C ATOM 589 CG1 ILE A 38 -4.607 -2.821 0.890 1.00 0.23 C ATOM 590 CG2 ILE A 38 -2.819 -2.693 -0.878 1.00 0.24 C ATOM 591 CD1 ILE A 38 -5.155 -1.528 0.350 1.00 0.22 C ATOM 0 H ILE A 38 -3.087 -4.302 2.821 1.00 0.18 H new ATOM 0 HA ILE A 38 -3.492 -5.177 0.080 1.00 0.17 H new ATOM 0 HB ILE A 38 -2.510 -2.523 1.215 1.00 0.20 H new ATOM 0 HG12 ILE A 38 -5.218 -3.641 0.512 1.00 0.23 H new ATOM 0 HG13 ILE A 38 -4.716 -2.817 1.975 1.00 0.23 H new ATOM 0 HG21 ILE A 38 -3.030 -1.631 -1.005 1.00 0.24 H new ATOM 0 HG22 ILE A 38 -1.764 -2.880 -1.079 1.00 0.24 H new ATOM 0 HG23 ILE A 38 -3.429 -3.270 -1.573 1.00 0.24 H new ATOM 0 HD11 ILE A 38 -6.198 -1.422 0.649 1.00 0.22 H new ATOM 0 HD12 ILE A 38 -4.577 -0.694 0.748 1.00 0.22 H new ATOM 0 HD13 ILE A 38 -5.087 -1.530 -0.738 1.00 0.22 H new ATOM 603 N CYS A 39 -0.498 -4.108 0.982 1.00 0.29 N ATOM 604 CA CYS A 39 0.925 -4.292 0.747 1.00 0.37 C ATOM 605 C CYS A 39 1.710 -4.296 2.046 1.00 0.29 C ATOM 606 O CYS A 39 1.326 -3.652 3.011 1.00 0.31 O ATOM 607 CB CYS A 39 1.453 -3.206 -0.171 1.00 0.52 C ATOM 608 SG CYS A 39 1.765 -2.183 -0.181 1.00 1.30 S ATOM 0 H CYS A 39 -0.727 -3.326 1.596 1.00 0.29 H new ATOM 0 HA CYS A 39 1.056 -5.263 0.270 1.00 0.37 H new ATOM 0 HB2 CYS A 39 2.331 -3.696 -0.592 1.00 0.52 H new ATOM 0 HB3 CYS A 39 0.689 -3.199 -0.948 1.00 0.52 H new ATOM 0 HG CYS A 39 1.660 -1.709 -1.387 1.00 1.30 H new ATOM 614 N GLU A 40 2.816 -5.019 2.057 1.00 0.28 N ATOM 615 CA GLU A 40 3.665 -5.103 3.230 1.00 0.27 C ATOM 616 C GLU A 40 5.131 -4.992 2.835 1.00 0.22 C ATOM 617 O GLU A 40 5.611 -5.739 1.993 1.00 0.26 O ATOM 618 CB GLU A 40 3.422 -6.412 3.966 1.00 0.38 C ATOM 619 CG GLU A 40 2.471 -6.571 4.685 1.00 0.95 C ATOM 620 CD GLU A 40 2.209 -7.645 5.026 1.00 1.51 C ATOM 621 OE1 GLU A 40 1.978 -7.846 4.681 1.00 2.29 O ATOM 622 OE2 GLU A 40 2.233 -8.284 5.639 1.00 1.81 O ATOM 0 H GLU A 40 3.148 -5.560 1.259 1.00 0.28 H new ATOM 0 HA GLU A 40 3.418 -4.274 3.894 1.00 0.27 H new ATOM 0 HB2 GLU A 40 3.378 -7.195 3.209 1.00 0.38 H new ATOM 0 HB3 GLU A 40 4.309 -6.602 4.571 1.00 0.38 H new ATOM 0 HG2 GLU A 40 2.628 -5.968 5.580 1.00 0.95 H new ATOM 0 HG3 GLU A 40 1.598 -6.163 4.175 1.00 0.95 H new ATOM 629 N VAL A 41 5.837 -4.057 3.445 1.00 0.23 N ATOM 630 CA VAL A 41 7.248 -3.856 3.148 1.00 0.22 C ATOM 631 C VAL A 41 8.102 -4.037 4.395 1.00 0.27 C ATOM 632 O VAL A 41 7.672 -3.728 5.501 1.00 0.35 O ATOM 633 CB VAL A 41 7.506 -2.460 2.556 1.00 0.25 C ATOM 634 CG1 VAL A 41 6.682 -2.254 1.301 1.00 0.27 C ATOM 635 CG2 VAL A 41 7.207 -1.378 3.576 1.00 0.32 C ATOM 0 H VAL A 41 5.458 -3.424 4.149 1.00 0.23 H new ATOM 0 HA VAL A 41 7.526 -4.608 2.410 1.00 0.22 H new ATOM 0 HB VAL A 41 8.561 -2.392 2.290 1.00 0.25 H new ATOM 0 HG11 VAL A 41 6.878 -1.261 0.896 1.00 0.27 H new ATOM 0 HG12 VAL A 41 6.952 -3.007 0.561 1.00 0.27 H new ATOM 0 HG13 VAL A 41 5.623 -2.345 1.542 1.00 0.27 H new ATOM 0 HG21 VAL A 41 7.397 -0.400 3.135 1.00 0.32 H new ATOM 0 HG22 VAL A 41 6.162 -1.443 3.879 1.00 0.32 H new ATOM 0 HG23 VAL A 41 7.847 -1.513 4.448 1.00 0.32 H new ATOM 645 N GLN A 42 9.312 -4.540 4.208 1.00 0.26 N ATOM 646 CA GLN A 42 10.224 -4.763 5.321 1.00 0.33 C ATOM 647 C GLN A 42 11.615 -4.237 5.004 1.00 0.37 C ATOM 648 O GLN A 42 12.211 -4.605 4.006 1.00 0.41 O ATOM 649 CB GLN A 42 10.295 -6.248 5.659 1.00 0.37 C ATOM 650 CG GLN A 42 9.058 -6.776 6.304 1.00 0.52 C ATOM 651 CD GLN A 42 8.984 -7.927 6.804 1.00 0.86 C ATOM 652 OE1 GLN A 42 9.858 -8.468 6.698 1.00 1.41 O ATOM 653 NE2 GLN A 42 7.935 -8.309 7.354 1.00 1.05 N ATOM 0 H GLN A 42 9.686 -4.802 3.296 1.00 0.26 H new ATOM 0 HA GLN A 42 9.839 -4.218 6.183 1.00 0.33 H new ATOM 0 HB2 GLN A 42 10.486 -6.811 4.745 1.00 0.37 H new ATOM 0 HB3 GLN A 42 11.142 -6.420 6.323 1.00 0.37 H new ATOM 0 HG2 GLN A 42 8.801 -6.076 7.099 1.00 0.52 H new ATOM 0 HG3 GLN A 42 8.268 -6.712 5.556 1.00 0.52 H new ATOM 0 HE21 GLN A 42 7.128 -7.687 7.401 1.00 1.05 H new ATOM 0 HE22 GLN A 42 7.882 -9.244 7.757 1.00 1.05 H new ATOM 662 N SER A 43 12.124 -3.374 5.863 1.00 0.43 N ATOM 663 CA SER A 43 13.444 -2.796 5.679 1.00 0.49 C ATOM 664 C SER A 43 14.372 -3.166 6.813 1.00 0.54 C ATOM 665 O SER A 43 13.922 -3.423 7.913 1.00 0.62 O ATOM 666 CB SER A 43 13.342 -1.296 5.572 1.00 0.67 C ATOM 667 OG SER A 43 13.923 -0.732 5.125 1.00 1.14 O ATOM 0 H SER A 43 11.639 -3.055 6.702 1.00 0.43 H new ATOM 0 HA SER A 43 13.859 -3.200 4.756 1.00 0.49 H new ATOM 0 HB2 SER A 43 12.360 -1.102 5.141 1.00 0.67 H new ATOM 0 HB3 SER A 43 13.317 -0.933 6.599 1.00 0.67 H new ATOM 0 HG SER A 43 13.786 -0.820 4.159 1.00 1.14 H new ATOM 673 N ASP A 44 15.669 -3.194 6.537 1.00 0.55 N ATOM 674 CA ASP A 44 16.662 -3.534 7.534 1.00 0.64 C ATOM 675 C ASP A 44 16.451 -2.743 8.800 1.00 0.76 C ATOM 676 O ASP A 44 16.744 -3.208 9.877 1.00 0.89 O ATOM 677 CB ASP A 44 18.067 -3.285 6.995 1.00 0.68 C ATOM 678 CG ASP A 44 18.708 -3.509 6.909 1.00 1.49 C ATOM 679 OD1 ASP A 44 18.366 -3.708 7.166 1.00 2.45 O ATOM 680 OD2 ASP A 44 19.551 -3.485 6.584 1.00 1.84 O ATOM 0 H ASP A 44 16.056 -2.982 5.618 1.00 0.55 H new ATOM 0 HA ASP A 44 16.553 -4.593 7.766 1.00 0.64 H new ATOM 0 HB2 ASP A 44 17.819 -3.059 5.958 1.00 0.68 H new ATOM 0 HB3 ASP A 44 18.278 -2.335 7.486 1.00 0.68 H new ATOM 685 N LYS A 45 15.940 -1.545 8.664 1.00 0.82 N ATOM 686 CA LYS A 45 15.691 -0.693 9.799 1.00 0.99 C ATOM 687 C LYS A 45 14.442 -1.110 10.548 1.00 0.94 C ATOM 688 O LYS A 45 14.505 -1.445 11.714 1.00 1.00 O ATOM 689 CB LYS A 45 15.563 0.733 9.355 1.00 1.12 C ATOM 690 CG LYS A 45 15.223 1.526 9.337 1.00 1.31 C ATOM 691 CD LYS A 45 14.946 2.683 9.030 1.00 1.39 C ATOM 692 CE LYS A 45 14.144 3.269 8.670 1.00 1.56 C ATOM 693 NZ LYS A 45 14.418 4.022 8.850 1.00 2.27 N ATOM 0 H LYS A 45 15.686 -1.134 7.766 1.00 0.82 H new ATOM 0 HA LYS A 45 16.539 -0.790 10.477 1.00 0.99 H new ATOM 0 HB2 LYS A 45 16.590 1.032 9.565 1.00 1.12 H new ATOM 0 HB3 LYS A 45 15.500 0.536 8.285 1.00 1.12 H new ATOM 0 HG2 LYS A 45 14.188 1.183 9.349 1.00 1.31 H new ATOM 0 HG3 LYS A 45 15.492 1.765 10.366 1.00 1.31 H new ATOM 0 HD2 LYS A 45 15.211 3.218 9.942 1.00 1.39 H new ATOM 0 HD3 LYS A 45 15.720 2.902 8.295 1.00 1.39 H new ATOM 0 HE2 LYS A 45 13.977 3.133 7.602 1.00 1.56 H new ATOM 0 HE3 LYS A 45 13.204 3.039 9.171 1.00 1.56 H new ATOM 0 HZ1 LYS A 45 13.717 4.728 8.547 1.00 2.27 H new ATOM 0 HZ2 LYS A 45 14.568 4.101 9.876 1.00 2.27 H new ATOM 0 HZ3 LYS A 45 15.317 4.192 8.355 1.00 2.27 H new ATOM 707 N ALA A 46 13.308 -1.087 9.873 1.00 0.87 N ATOM 708 CA ALA A 46 12.047 -1.463 10.480 1.00 0.84 C ATOM 709 C ALA A 46 11.125 -2.135 9.477 1.00 0.75 C ATOM 710 O ALA A 46 11.269 -1.960 8.277 1.00 0.76 O ATOM 711 CB ALA A 46 11.373 -0.251 11.079 1.00 0.93 C ATOM 0 H ALA A 46 13.236 -0.809 8.894 1.00 0.87 H new ATOM 0 HA ALA A 46 12.259 -2.181 11.272 1.00 0.84 H new ATOM 0 HB1 ALA A 46 10.427 -0.547 11.532 1.00 0.93 H new ATOM 0 HB2 ALA A 46 12.019 0.185 11.841 1.00 0.93 H new ATOM 0 HB3 ALA A 46 11.186 0.485 10.297 1.00 0.93 H new ATOM 717 N SER A 47 10.175 -2.901 9.977 1.00 0.70 N ATOM 718 CA SER A 47 9.223 -3.596 9.128 1.00 0.63 C ATOM 719 C SER A 47 7.855 -2.945 9.215 1.00 0.60 C ATOM 720 O SER A 47 7.361 -2.678 10.290 1.00 0.70 O ATOM 721 CB SER A 47 9.128 -5.060 9.526 1.00 0.67 C ATOM 722 OG SER A 47 9.733 -5.503 10.079 1.00 1.27 O ATOM 0 H SER A 47 10.040 -3.059 10.976 1.00 0.70 H new ATOM 0 HA SER A 47 9.575 -3.533 8.098 1.00 0.63 H new ATOM 0 HB2 SER A 47 8.151 -5.181 9.994 1.00 0.67 H new ATOM 0 HB3 SER A 47 9.107 -5.623 8.593 1.00 0.67 H new ATOM 0 HG SER A 47 9.455 -6.437 10.187 1.00 1.27 H new ATOM 728 N VAL A 48 7.248 -2.683 8.080 1.00 0.52 N ATOM 729 CA VAL A 48 5.941 -2.053 8.039 1.00 0.51 C ATOM 730 C VAL A 48 4.927 -2.898 7.286 1.00 0.43 C ATOM 731 O VAL A 48 5.204 -3.407 6.220 1.00 0.50 O ATOM 732 CB VAL A 48 6.003 -0.672 7.391 1.00 0.63 C ATOM 733 CG1 VAL A 48 4.897 0.152 7.792 1.00 0.84 C ATOM 734 CG2 VAL A 48 7.246 0.008 7.684 1.00 0.85 C ATOM 0 H VAL A 48 7.640 -2.897 7.163 1.00 0.52 H new ATOM 0 HA VAL A 48 5.622 -1.953 9.077 1.00 0.51 H new ATOM 0 HB VAL A 48 5.945 -0.837 6.315 1.00 0.63 H new ATOM 0 HG11 VAL A 48 4.976 1.127 7.310 1.00 0.84 H new ATOM 0 HG12 VAL A 48 3.962 -0.324 7.496 1.00 0.84 H new ATOM 0 HG13 VAL A 48 4.912 0.280 8.874 1.00 0.84 H new ATOM 0 HG21 VAL A 48 7.248 0.986 7.203 1.00 0.85 H new ATOM 0 HG22 VAL A 48 7.347 0.133 8.762 1.00 0.85 H new ATOM 0 HG23 VAL A 48 8.081 -0.582 7.307 1.00 0.85 H new ATOM 744 N THR A 49 3.748 -3.030 7.846 1.00 0.38 N ATOM 745 CA THR A 49 2.677 -3.798 7.235 1.00 0.32 C ATOM 746 C THR A 49 1.436 -2.933 7.072 1.00 0.28 C ATOM 747 O THR A 49 1.008 -2.268 8.013 1.00 0.32 O ATOM 748 CB THR A 49 2.326 -5.037 8.069 1.00 0.36 C ATOM 749 OG1 THR A 49 1.820 -4.641 9.335 1.00 0.46 O ATOM 750 CG2 THR A 49 3.537 -5.922 8.259 1.00 0.43 C ATOM 0 H THR A 49 3.499 -2.609 8.741 1.00 0.38 H new ATOM 0 HA THR A 49 3.027 -4.128 6.257 1.00 0.32 H new ATOM 0 HB THR A 49 1.565 -5.604 7.533 1.00 0.36 H new ATOM 0 HG1 THR A 49 1.343 -3.790 9.245 1.00 0.46 H new ATOM 0 HG21 THR A 49 3.261 -6.793 8.853 1.00 0.43 H new ATOM 0 HG22 THR A 49 3.905 -6.248 7.286 1.00 0.43 H new ATOM 0 HG23 THR A 49 4.318 -5.364 8.774 1.00 0.43 H new ATOM 758 N ILE A 50 0.869 -2.930 5.874 1.00 0.25 N ATOM 759 CA ILE A 50 -0.311 -2.123 5.603 1.00 0.27 C ATOM 760 C ILE A 50 -1.587 -2.948 5.641 1.00 0.25 C ATOM 761 O ILE A 50 -1.873 -3.720 4.726 1.00 0.24 O ATOM 762 CB ILE A 50 -0.211 -1.428 4.238 1.00 0.33 C ATOM 763 CG1 ILE A 50 1.106 -0.683 4.130 1.00 0.45 C ATOM 764 CG2 ILE A 50 -1.377 -0.485 4.030 1.00 0.38 C ATOM 765 CD1 ILE A 50 1.388 0.128 4.914 1.00 1.19 C ATOM 0 H ILE A 50 1.205 -3.474 5.079 1.00 0.25 H new ATOM 0 HA ILE A 50 -0.354 -1.373 6.392 1.00 0.27 H new ATOM 0 HB ILE A 50 -0.249 -2.187 3.457 1.00 0.33 H new ATOM 0 HG12 ILE A 50 1.900 -1.429 4.138 1.00 0.45 H new ATOM 0 HG13 ILE A 50 1.127 -0.206 3.150 1.00 0.45 H new ATOM 0 HG21 ILE A 50 -1.286 -0.003 3.057 1.00 0.38 H new ATOM 0 HG22 ILE A 50 -2.311 -1.046 4.071 1.00 0.38 H new ATOM 0 HG23 ILE A 50 -1.375 0.274 4.812 1.00 0.38 H new ATOM 0 HD11 ILE A 50 2.364 0.547 4.669 1.00 1.19 H new ATOM 0 HD12 ILE A 50 0.640 0.921 4.903 1.00 1.19 H new ATOM 0 HD13 ILE A 50 1.425 -0.322 5.906 1.00 1.19 H new ATOM 777 N THR A 51 -2.360 -2.758 6.699 1.00 0.30 N ATOM 778 CA THR A 51 -3.618 -3.459 6.861 1.00 0.35 C ATOM 779 C THR A 51 -4.742 -2.678 6.206 1.00 0.39 C ATOM 780 O THR A 51 -4.522 -1.610 5.661 1.00 0.43 O ATOM 781 CB THR A 51 -3.958 -3.684 8.342 1.00 0.37 C ATOM 782 OG1 THR A 51 -3.601 -2.834 9.047 1.00 0.88 O ATOM 783 CG2 THR A 51 -3.501 -4.724 8.862 1.00 0.94 C ATOM 0 H THR A 51 -2.133 -2.119 7.461 1.00 0.30 H new ATOM 0 HA THR A 51 -3.511 -4.432 6.381 1.00 0.35 H new ATOM 0 HB THR A 51 -5.044 -3.740 8.270 1.00 0.37 H new ATOM 0 HG1 THR A 51 -4.209 -2.767 9.813 1.00 0.88 H new ATOM 0 HG21 THR A 51 -3.807 -4.773 9.907 1.00 0.94 H new ATOM 0 HG22 THR A 51 -3.884 -5.595 8.331 1.00 0.94 H new ATOM 0 HG23 THR A 51 -2.413 -4.713 8.803 1.00 0.94 H new ATOM 791 N SER A 52 -5.942 -3.212 6.251 1.00 0.46 N ATOM 792 CA SER A 52 -7.085 -2.551 5.650 1.00 0.53 C ATOM 793 C SER A 52 -8.019 -1.972 6.691 1.00 0.45 C ATOM 794 O SER A 52 -8.422 -0.834 6.590 1.00 0.53 O ATOM 795 CB SER A 52 -7.845 -3.514 4.768 1.00 0.66 C ATOM 796 OG SER A 52 -7.692 -3.528 3.851 1.00 1.49 O ATOM 0 H SER A 52 -6.155 -4.104 6.698 1.00 0.46 H new ATOM 0 HA SER A 52 -6.700 -1.727 5.049 1.00 0.53 H new ATOM 0 HB2 SER A 52 -7.651 -4.519 5.144 1.00 0.66 H new ATOM 0 HB3 SER A 52 -8.907 -3.318 4.916 1.00 0.66 H new ATOM 0 HG SER A 52 -7.674 -4.456 3.536 1.00 1.49 H new ATOM 802 N ARG A 53 -8.378 -2.770 7.679 1.00 0.42 N ATOM 803 CA ARG A 53 -9.289 -2.345 8.731 1.00 0.42 C ATOM 804 C ARG A 53 -10.701 -2.125 8.177 1.00 0.41 C ATOM 805 O ARG A 53 -11.581 -1.645 8.882 1.00 0.49 O ATOM 806 CB ARG A 53 -8.765 -1.082 9.422 1.00 0.51 C ATOM 807 CG ARG A 53 -8.761 -0.038 9.121 1.00 1.08 C ATOM 808 CD ARG A 53 -8.781 0.008 9.775 1.00 2.22 C ATOM 809 NE ARG A 53 -8.573 0.260 10.596 1.00 2.76 N ATOM 810 CZ ARG A 53 -8.510 0.392 11.424 1.00 3.51 C ATOM 811 NH1 ARG A 53 -8.633 0.292 11.543 1.00 3.97 N ATOM 812 NH2 ARG A 53 -8.322 0.622 12.136 1.00 4.20 N ATOM 0 H ARG A 53 -8.048 -3.730 7.777 1.00 0.42 H new ATOM 0 HA ARG A 53 -9.344 -3.139 9.475 1.00 0.42 H new ATOM 0 HB2 ARG A 53 -9.275 -1.077 10.385 1.00 0.51 H new ATOM 0 HB3 ARG A 53 -7.716 -1.304 9.618 1.00 0.51 H new ATOM 0 HG2 ARG A 53 -7.871 0.338 8.616 1.00 1.08 H new ATOM 0 HG3 ARG A 53 -9.623 0.329 8.563 1.00 1.08 H new ATOM 0 HD2 ARG A 53 -9.835 0.279 9.837 1.00 2.22 H new ATOM 0 HD3 ARG A 53 -8.716 -1.063 9.966 1.00 2.22 H new ATOM 0 HE ARG A 53 -7.804 0.875 10.329 1.00 2.76 H new ATOM 0 HH11 ARG A 53 -9.313 -0.356 11.145 1.00 3.97 H new ATOM 0 HH12 ARG A 53 -8.586 0.426 12.553 1.00 3.97 H new ATOM 0 HH21 ARG A 53 -7.566 1.293 12.272 1.00 4.20 H new ATOM 0 HH22 ARG A 53 -8.830 0.255 12.941 1.00 4.20 H new ATOM 826 N TYR A 54 -10.904 -2.473 6.912 1.00 0.34 N ATOM 827 CA TYR A 54 -12.184 -2.314 6.251 1.00 0.35 C ATOM 828 C TYR A 54 -12.100 -2.905 4.854 1.00 0.29 C ATOM 829 O TYR A 54 -11.018 -3.270 4.401 1.00 0.26 O ATOM 830 CB TYR A 54 -12.572 -0.841 6.178 1.00 0.42 C ATOM 831 CG TYR A 54 -13.657 -0.454 7.083 1.00 0.62 C ATOM 832 CD1 TYR A 54 -14.855 -1.017 7.081 1.00 0.78 C ATOM 833 CD2 TYR A 54 -13.481 0.476 7.941 1.00 0.98 C ATOM 834 CE1 TYR A 54 -15.848 -0.665 7.906 1.00 1.02 C ATOM 835 CE2 TYR A 54 -14.469 0.833 8.770 1.00 1.28 C ATOM 836 CZ TYR A 54 -15.650 0.258 8.750 1.00 1.23 C ATOM 837 OH TYR A 54 -16.638 0.614 9.572 1.00 1.55 O ATOM 0 H TYR A 54 -10.179 -2.875 6.317 1.00 0.34 H new ATOM 0 HA TYR A 54 -12.950 -2.837 6.824 1.00 0.35 H new ATOM 0 HB2 TYR A 54 -11.694 -0.235 6.403 1.00 0.42 H new ATOM 0 HB3 TYR A 54 -12.867 -0.606 5.155 1.00 0.42 H new ATOM 0 HD1 TYR A 54 -15.042 -1.808 6.370 1.00 0.78 H new ATOM 0 HD2 TYR A 54 -12.527 0.978 7.998 1.00 0.98 H new ATOM 0 HE1 TYR A 54 -16.806 -1.162 7.853 1.00 1.02 H new ATOM 0 HE2 TYR A 54 -14.289 1.624 9.483 1.00 1.28 H new ATOM 0 HH TYR A 54 -16.330 1.334 10.161 1.00 1.55 H new ATOM 847 N ASP A 55 -13.224 -2.995 4.165 1.00 0.30 N ATOM 848 CA ASP A 55 -13.219 -3.542 2.819 1.00 0.27 C ATOM 849 C ASP A 55 -13.188 -2.417 1.796 1.00 0.24 C ATOM 850 O ASP A 55 -14.058 -1.548 1.784 1.00 0.27 O ATOM 851 CB ASP A 55 -14.433 -4.440 2.587 1.00 0.32 C ATOM 852 CG ASP A 55 -15.131 -4.649 3.143 1.00 1.28 C ATOM 853 OD1 ASP A 55 -15.517 -4.148 3.823 1.00 1.76 O ATOM 854 OD2 ASP A 55 -15.292 -5.314 2.899 1.00 2.06 O ATOM 0 H ASP A 55 -14.139 -2.702 4.508 1.00 0.30 H new ATOM 0 HA ASP A 55 -12.323 -4.151 2.702 1.00 0.27 H new ATOM 0 HB2 ASP A 55 -14.908 -4.031 1.695 1.00 0.32 H new ATOM 0 HB3 ASP A 55 -14.009 -5.405 2.308 1.00 0.32 H new ATOM 859 N GLY A 56 -12.165 -2.428 0.953 1.00 0.20 N ATOM 860 CA GLY A 56 -12.023 -1.390 -0.047 1.00 0.19 C ATOM 861 C GLY A 56 -11.750 -1.929 -1.432 1.00 0.15 C ATOM 862 O GLY A 56 -11.404 -3.092 -1.593 1.00 0.15 O ATOM 0 H GLY A 56 -11.432 -3.137 0.944 1.00 0.20 H new ATOM 0 HA2 GLY A 56 -12.933 -0.791 -0.071 1.00 0.19 H new ATOM 0 HA3 GLY A 56 -11.210 -0.724 0.243 1.00 0.19 H new ATOM 866 N VAL A 57 -11.914 -1.083 -2.438 1.00 0.16 N ATOM 867 CA VAL A 57 -11.692 -1.493 -3.820 1.00 0.15 C ATOM 868 C VAL A 57 -10.362 -0.978 -4.364 1.00 0.13 C ATOM 869 O VAL A 57 -10.131 0.227 -4.427 1.00 0.16 O ATOM 870 CB VAL A 57 -12.827 -1.002 -4.737 1.00 0.20 C ATOM 871 CG1 VAL A 57 -12.667 -1.558 -6.131 1.00 0.32 C ATOM 872 CG2 VAL A 57 -14.176 -1.377 -4.165 1.00 0.27 C ATOM 0 H VAL A 57 -12.199 -0.110 -2.326 1.00 0.16 H new ATOM 0 HA VAL A 57 -11.671 -2.583 -3.815 1.00 0.15 H new ATOM 0 HB VAL A 57 -12.770 0.085 -4.795 1.00 0.20 H new ATOM 0 HG11 VAL A 57 -13.480 -1.198 -6.762 1.00 0.32 H new ATOM 0 HG12 VAL A 57 -11.714 -1.231 -6.546 1.00 0.32 H new ATOM 0 HG13 VAL A 57 -12.692 -2.647 -6.093 1.00 0.32 H new ATOM 0 HG21 VAL A 57 -14.964 -1.021 -4.828 1.00 0.27 H new ATOM 0 HG22 VAL A 57 -14.243 -2.461 -4.071 1.00 0.27 H new ATOM 0 HG23 VAL A 57 -14.294 -0.920 -3.183 1.00 0.27 H new ATOM 882 N ILE A 58 -9.502 -1.905 -4.779 1.00 0.11 N ATOM 883 CA ILE A 58 -8.201 -1.557 -5.346 1.00 0.11 C ATOM 884 C ILE A 58 -8.273 -1.614 -6.863 1.00 0.13 C ATOM 885 O ILE A 58 -8.709 -2.617 -7.434 1.00 0.17 O ATOM 886 CB ILE A 58 -7.098 -2.502 -4.841 1.00 0.14 C ATOM 887 CG1 ILE A 58 -7.213 -2.663 -3.331 1.00 0.20 C ATOM 888 CG2 ILE A 58 -5.723 -1.975 -5.214 1.00 0.18 C ATOM 889 CD1 ILE A 58 -6.321 -3.716 -2.754 1.00 0.19 C ATOM 0 H ILE A 58 -9.684 -2.908 -4.733 1.00 0.11 H new ATOM 0 HA ILE A 58 -7.951 -0.546 -5.026 1.00 0.11 H new ATOM 0 HB ILE A 58 -7.226 -3.475 -5.316 1.00 0.14 H new ATOM 0 HG12 ILE A 58 -6.983 -1.709 -2.857 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -8.247 -2.902 -3.081 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -4.959 -2.660 -4.846 1.00 0.18 H new ATOM 0 HG22 ILE A 58 -5.646 -1.894 -6.298 1.00 0.18 H new ATOM 0 HG23 ILE A 58 -5.576 -0.993 -4.765 1.00 0.18 H new ATOM 0 HD11 ILE A 58 -6.466 -3.764 -1.675 1.00 0.19 H new ATOM 0 HD12 ILE A 58 -6.565 -4.682 -3.197 1.00 0.19 H new ATOM 0 HD13 ILE A 58 -5.281 -3.470 -2.970 1.00 0.19 H new ATOM 901 N LYS A 59 -7.886 -0.519 -7.510 1.00 0.14 N ATOM 902 CA LYS A 59 -7.964 -0.427 -8.965 1.00 0.18 C ATOM 903 C LYS A 59 -6.637 -0.694 -9.670 1.00 0.19 C ATOM 904 O LYS A 59 -6.625 -1.293 -10.738 1.00 0.26 O ATOM 905 CB LYS A 59 -8.491 0.948 -9.364 1.00 0.25 C ATOM 906 CG LYS A 59 -8.777 1.156 -10.646 1.00 0.79 C ATOM 907 CD LYS A 59 -9.197 2.443 -11.039 1.00 0.98 C ATOM 908 CE LYS A 59 -9.771 2.658 -11.877 1.00 1.59 C ATOM 909 NZ LYS A 59 -10.064 3.133 -12.106 1.00 2.41 N ATOM 0 H LYS A 59 -7.517 0.314 -7.052 1.00 0.14 H new ATOM 0 HA LYS A 59 -8.648 -1.212 -9.288 1.00 0.18 H new ATOM 0 HB2 LYS A 59 -9.393 1.142 -8.784 1.00 0.25 H new ATOM 0 HB3 LYS A 59 -7.752 1.690 -9.061 1.00 0.25 H new ATOM 0 HG2 LYS A 59 -7.891 0.903 -11.229 1.00 0.79 H new ATOM 0 HG3 LYS A 59 -9.558 0.451 -10.931 1.00 0.79 H new ATOM 0 HD2 LYS A 59 -9.747 2.849 -10.190 1.00 0.98 H new ATOM 0 HD3 LYS A 59 -8.287 3.034 -11.142 1.00 0.98 H new ATOM 0 HE2 LYS A 59 -9.108 2.375 -12.695 1.00 1.59 H new ATOM 0 HE3 LYS A 59 -10.554 1.902 -11.825 1.00 1.59 H new ATOM 0 HZ1 LYS A 59 -10.385 2.911 -13.070 1.00 2.41 H new ATOM 0 HZ2 LYS A 59 -10.887 3.354 -11.509 1.00 2.41 H new ATOM 0 HZ3 LYS A 59 -9.426 3.954 -12.134 1.00 2.41 H new ATOM 923 N LYS A 60 -5.527 -0.245 -9.108 1.00 0.21 N ATOM 924 CA LYS A 60 -4.241 -0.460 -9.761 1.00 0.28 C ATOM 925 C LYS A 60 -3.087 -0.616 -8.779 1.00 0.22 C ATOM 926 O LYS A 60 -3.037 0.037 -7.746 1.00 0.24 O ATOM 927 CB LYS A 60 -3.948 0.679 -10.735 1.00 0.39 C ATOM 928 CG LYS A 60 -3.670 1.878 -10.283 1.00 0.79 C ATOM 929 CD LYS A 60 -4.420 2.583 -9.282 1.00 0.64 C ATOM 930 CE LYS A 60 -5.261 3.437 -9.785 1.00 1.07 C ATOM 931 NZ LYS A 60 -4.816 4.307 -10.562 1.00 1.50 N ATOM 0 H LYS A 60 -5.486 0.259 -8.222 1.00 0.21 H new ATOM 0 HA LYS A 60 -4.322 -1.402 -10.303 1.00 0.28 H new ATOM 0 HB2 LYS A 60 -3.109 0.365 -11.356 1.00 0.39 H new ATOM 0 HB3 LYS A 60 -4.813 0.774 -11.391 1.00 0.39 H new ATOM 0 HG2 LYS A 60 -2.648 1.825 -9.907 1.00 0.79 H new ATOM 0 HG3 LYS A 60 -3.654 2.529 -11.157 1.00 0.79 H new ATOM 0 HD2 LYS A 60 -4.964 1.864 -8.670 1.00 0.64 H new ATOM 0 HD3 LYS A 60 -3.730 3.107 -8.621 1.00 0.64 H new ATOM 0 HE2 LYS A 60 -6.030 2.876 -10.316 1.00 1.07 H new ATOM 0 HE3 LYS A 60 -5.754 3.948 -8.958 1.00 1.07 H new ATOM 0 HZ1 LYS A 60 -5.320 5.203 -10.405 1.00 1.50 H new ATOM 0 HZ2 LYS A 60 -3.801 4.445 -10.384 1.00 1.50 H new ATOM 0 HZ3 LYS A 60 -4.956 3.998 -11.545 1.00 1.50 H new ATOM 945 N LEU A 61 -2.150 -1.481 -9.142 1.00 0.24 N ATOM 946 CA LEU A 61 -0.965 -1.741 -8.341 1.00 0.24 C ATOM 947 C LEU A 61 0.263 -1.755 -9.240 1.00 0.29 C ATOM 948 O LEU A 61 0.329 -2.486 -10.183 1.00 0.55 O ATOM 949 CB LEU A 61 -1.097 -3.068 -7.605 1.00 0.29 C ATOM 950 CG LEU A 61 -2.120 -3.102 -6.487 1.00 0.29 C ATOM 951 CD1 LEU A 61 -2.771 -4.296 -6.436 1.00 0.84 C ATOM 952 CD2 LEU A 61 -1.578 -2.851 -5.257 1.00 0.61 C ATOM 0 H LEU A 61 -2.192 -2.024 -10.005 1.00 0.24 H new ATOM 0 HA LEU A 61 -0.858 -0.950 -7.599 1.00 0.24 H new ATOM 0 HB2 LEU A 61 -1.353 -3.840 -8.330 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -0.124 -3.330 -7.190 1.00 0.29 H new ATOM 0 HG LEU A 61 -2.824 -2.305 -6.724 1.00 0.29 H new ATOM 0 HD11 LEU A 61 -3.496 -4.281 -5.622 1.00 0.84 H new ATOM 0 HD12 LEU A 61 -3.289 -4.469 -7.380 1.00 0.84 H new ATOM 0 HD13 LEU A 61 -2.051 -5.096 -6.266 1.00 0.84 H new ATOM 0 HD21 LEU A 61 -2.361 -2.890 -4.500 1.00 0.61 H new ATOM 0 HD22 LEU A 61 -0.820 -3.601 -5.034 1.00 0.61 H new ATOM 0 HD23 LEU A 61 -1.121 -1.862 -5.256 1.00 0.61 H new ATOM 964 N TYR A 62 1.220 -0.925 -8.967 1.00 0.26 N ATOM 965 CA TYR A 62 2.421 -0.831 -9.784 1.00 0.35 C ATOM 966 C TYR A 62 3.602 -1.591 -9.191 1.00 0.30 C ATOM 967 O TYR A 62 4.349 -2.244 -9.909 1.00 0.38 O ATOM 968 CB TYR A 62 2.801 0.628 -9.975 1.00 0.46 C ATOM 969 CG TYR A 62 3.592 0.900 -11.185 1.00 0.65 C ATOM 970 CD1 TYR A 62 3.105 1.081 -12.314 1.00 0.95 C ATOM 971 CD2 TYR A 62 4.826 0.976 -11.198 1.00 1.03 C ATOM 972 CE1 TYR A 62 3.826 1.329 -13.422 1.00 1.19 C ATOM 973 CE2 TYR A 62 5.553 1.224 -12.302 1.00 1.26 C ATOM 974 CZ TYR A 62 5.047 1.401 -13.412 1.00 1.21 C ATOM 975 OH TYR A 62 5.769 1.646 -14.513 1.00 1.51 O ATOM 0 H TYR A 62 1.205 -0.286 -8.172 1.00 0.26 H new ATOM 0 HA TYR A 62 2.189 -1.293 -10.744 1.00 0.35 H new ATOM 0 HB2 TYR A 62 1.890 1.226 -10.010 1.00 0.46 H new ATOM 0 HB3 TYR A 62 3.367 0.960 -9.104 1.00 0.46 H new ATOM 0 HD1 TYR A 62 2.030 1.036 -12.412 1.00 0.95 H new ATOM 0 HD2 TYR A 62 5.352 0.835 -10.266 1.00 1.03 H new ATOM 0 HE1 TYR A 62 3.306 1.470 -14.358 1.00 1.19 H new ATOM 0 HE2 TYR A 62 6.628 1.270 -12.212 1.00 1.26 H new ATOM 0 HH TYR A 62 6.721 1.663 -14.283 1.00 1.51 H new ATOM 985 N TYR A 63 3.786 -1.491 -7.888 1.00 0.22 N ATOM 986 CA TYR A 63 4.900 -2.159 -7.228 1.00 0.21 C ATOM 987 C TYR A 63 4.514 -3.545 -6.724 1.00 0.19 C ATOM 988 O TYR A 63 3.436 -3.741 -6.182 1.00 0.23 O ATOM 989 CB TYR A 63 5.414 -1.306 -6.075 1.00 0.28 C ATOM 990 CG TYR A 63 5.853 0.070 -6.495 1.00 0.33 C ATOM 991 CD1 TYR A 63 6.794 0.321 -7.218 1.00 0.75 C ATOM 992 CD2 TYR A 63 5.327 1.117 -6.168 1.00 0.79 C ATOM 993 CE1 TYR A 63 7.197 1.576 -7.605 1.00 0.82 C ATOM 994 CE2 TYR A 63 5.726 2.375 -6.552 1.00 0.84 C ATOM 995 CZ TYR A 63 6.659 2.598 -7.274 1.00 0.55 C ATOM 996 OH TYR A 63 7.060 3.850 -7.653 1.00 0.68 O ATOM 0 H TYR A 63 3.182 -0.956 -7.264 1.00 0.22 H new ATOM 0 HA TYR A 63 5.692 -2.286 -7.966 1.00 0.21 H new ATOM 0 HB2 TYR A 63 4.630 -1.215 -5.323 1.00 0.28 H new ATOM 0 HB3 TYR A 63 6.252 -1.817 -5.601 1.00 0.28 H new ATOM 0 HD1 TYR A 63 7.366 -0.516 -7.590 1.00 0.75 H new ATOM 0 HD2 TYR A 63 4.468 1.052 -5.516 1.00 0.79 H new ATOM 0 HE1 TYR A 63 8.058 1.649 -8.253 1.00 0.82 H new ATOM 0 HE2 TYR A 63 5.163 3.218 -6.180 1.00 0.84 H new ATOM 0 HH TYR A 63 6.463 4.519 -7.257 1.00 0.68 H new ATOM 1006 N ASN A 64 5.411 -4.502 -6.908 1.00 0.23 N ATOM 1007 CA ASN A 64 5.183 -5.874 -6.478 1.00 0.22 C ATOM 1008 C ASN A 64 6.189 -6.296 -5.418 1.00 0.20 C ATOM 1009 O ASN A 64 6.973 -5.488 -4.923 1.00 0.20 O ATOM 1010 CB ASN A 64 5.283 -6.831 -7.663 1.00 0.25 C ATOM 1011 CG ASN A 64 4.274 -6.526 -8.743 1.00 0.34 C ATOM 1012 OD1 ASN A 64 4.252 -5.658 -9.340 1.00 0.78 O ATOM 1013 ND2 ASN A 64 3.429 -7.241 -8.999 1.00 0.74 N ATOM 0 H ASN A 64 6.314 -4.351 -7.358 1.00 0.23 H new ATOM 0 HA ASN A 64 4.180 -5.917 -6.053 1.00 0.22 H new ATOM 0 HB2 ASN A 64 6.287 -6.778 -8.084 1.00 0.25 H new ATOM 0 HB3 ASN A 64 5.137 -7.853 -7.313 1.00 0.25 H new ATOM 0 HD21 ASN A 64 2.764 -7.002 -9.734 1.00 0.74 H new ATOM 0 HD22 ASN A 64 3.336 -8.122 -8.493 1.00 0.74 H new ATOM 1020 N LEU A 65 6.148 -7.575 -5.080 1.00 0.22 N ATOM 1021 CA LEU A 65 7.027 -8.156 -4.086 1.00 0.22 C ATOM 1022 C LEU A 65 8.502 -7.913 -4.403 1.00 0.23 C ATOM 1023 O LEU A 65 9.352 -7.995 -3.520 1.00 0.26 O ATOM 1024 CB LEU A 65 6.763 -9.656 -4.018 1.00 0.25 C ATOM 1025 CG LEU A 65 5.506 -10.058 -3.263 1.00 0.28 C ATOM 1026 CD1 LEU A 65 4.602 -10.816 -4.138 1.00 0.53 C ATOM 1027 CD2 LEU A 65 5.848 -10.847 -2.071 1.00 0.53 C ATOM 0 H LEU A 65 5.497 -8.242 -5.493 1.00 0.22 H new ATOM 0 HA LEU A 65 6.818 -7.678 -3.129 1.00 0.22 H new ATOM 0 HB2 LEU A 65 6.697 -10.044 -5.035 1.00 0.25 H new ATOM 0 HB3 LEU A 65 7.620 -10.139 -3.548 1.00 0.25 H new ATOM 0 HG LEU A 65 4.995 -9.151 -2.939 1.00 0.28 H new ATOM 0 HD11 LEU A 65 3.707 -11.096 -3.582 1.00 0.53 H new ATOM 0 HD12 LEU A 65 4.321 -10.200 -4.992 1.00 0.53 H new ATOM 0 HD13 LEU A 65 5.106 -11.716 -4.491 1.00 0.53 H new ATOM 0 HD21 LEU A 65 4.935 -11.125 -1.544 1.00 0.53 H new ATOM 0 HD22 LEU A 65 6.382 -11.748 -2.372 1.00 0.53 H new ATOM 0 HD23 LEU A 65 6.481 -10.254 -1.411 1.00 0.53 H new ATOM 1039 N ASP A 66 8.809 -7.641 -5.665 1.00 0.24 N ATOM 1040 CA ASP A 66 10.192 -7.422 -6.077 1.00 0.27 C ATOM 1041 C ASP A 66 10.503 -5.947 -6.313 1.00 0.26 C ATOM 1042 O ASP A 66 11.655 -5.528 -6.211 1.00 0.28 O ATOM 1043 CB ASP A 66 10.490 -8.220 -7.346 1.00 0.32 C ATOM 1044 CG ASP A 66 11.473 -9.039 -7.302 1.00 0.82 C ATOM 1045 OD1 ASP A 66 11.432 -9.746 -6.915 1.00 1.45 O ATOM 1046 OD2 ASP A 66 12.284 -8.975 -7.654 1.00 1.38 O ATOM 0 H ASP A 66 8.125 -7.567 -6.418 1.00 0.24 H new ATOM 0 HA ASP A 66 10.829 -7.764 -5.261 1.00 0.27 H new ATOM 0 HB2 ASP A 66 9.594 -8.781 -7.611 1.00 0.32 H new ATOM 0 HB3 ASP A 66 10.675 -7.513 -8.155 1.00 0.32 H new ATOM 1051 N ASP A 67 9.485 -5.165 -6.648 1.00 0.24 N ATOM 1052 CA ASP A 67 9.683 -3.745 -6.918 1.00 0.25 C ATOM 1053 C ASP A 67 9.863 -2.933 -5.639 1.00 0.22 C ATOM 1054 O ASP A 67 9.346 -3.288 -4.573 1.00 0.22 O ATOM 1055 CB ASP A 67 8.513 -3.185 -7.723 1.00 0.28 C ATOM 1056 CG ASP A 67 8.408 -3.571 -8.928 1.00 0.87 C ATOM 1057 OD1 ASP A 67 8.980 -4.104 -9.358 1.00 1.40 O ATOM 1058 OD2 ASP A 67 7.754 -3.341 -9.441 1.00 1.48 O ATOM 0 H ASP A 67 8.521 -5.485 -6.739 1.00 0.24 H new ATOM 0 HA ASP A 67 10.601 -3.658 -7.499 1.00 0.25 H new ATOM 0 HB2 ASP A 67 7.590 -3.441 -7.203 1.00 0.28 H new ATOM 0 HB3 ASP A 67 8.589 -2.098 -7.720 1.00 0.28 H new ATOM 1063 N ILE A 68 10.600 -1.833 -5.770 1.00 0.23 N ATOM 1064 CA ILE A 68 10.871 -0.930 -4.657 1.00 0.22 C ATOM 1065 C ILE A 68 10.059 0.339 -4.792 1.00 0.26 C ATOM 1066 O ILE A 68 9.904 0.877 -5.885 1.00 0.31 O ATOM 1067 CB ILE A 68 12.357 -0.527 -4.577 1.00 0.25 C ATOM 1068 CG1 ILE A 68 13.263 -1.664 -4.991 1.00 0.38 C ATOM 1069 CG2 ILE A 68 12.692 -0.050 -3.198 1.00 0.36 C ATOM 1070 CD1 ILE A 68 13.443 -2.681 -4.016 1.00 0.70 C ATOM 0 H ILE A 68 11.026 -1.543 -6.651 1.00 0.23 H new ATOM 0 HA ILE A 68 10.598 -1.474 -3.753 1.00 0.22 H new ATOM 0 HB ILE A 68 12.523 0.291 -5.278 1.00 0.25 H new ATOM 0 HG12 ILE A 68 12.859 -2.118 -5.896 1.00 0.38 H new ATOM 0 HG13 ILE A 68 14.239 -1.254 -5.249 1.00 0.38 H new ATOM 0 HG21 ILE A 68 13.744 0.231 -3.156 1.00 0.36 H new ATOM 0 HG22 ILE A 68 12.075 0.814 -2.952 1.00 0.36 H new ATOM 0 HG23 ILE A 68 12.501 -0.848 -2.481 1.00 0.36 H new ATOM 0 HD11 ILE A 68 14.109 -3.449 -4.410 1.00 0.70 H new ATOM 0 HD12 ILE A 68 13.880 -2.249 -3.116 1.00 0.70 H new ATOM 0 HD13 ILE A 68 12.478 -3.127 -3.773 1.00 0.70 H new ATOM 1082 N ALA A 69 9.557 0.822 -3.675 1.00 0.26 N ATOM 1083 CA ALA A 69 8.778 2.039 -3.666 1.00 0.31 C ATOM 1084 C ALA A 69 9.565 3.172 -3.031 1.00 0.32 C ATOM 1085 O ALA A 69 10.412 2.941 -2.160 1.00 0.29 O ATOM 1086 CB ALA A 69 7.467 1.820 -2.943 1.00 0.33 C ATOM 0 H ALA A 69 9.676 0.388 -2.760 1.00 0.26 H new ATOM 0 HA ALA A 69 8.557 2.318 -4.696 1.00 0.31 H new ATOM 0 HB1 ALA A 69 6.892 2.746 -2.945 1.00 0.33 H new ATOM 0 HB2 ALA A 69 6.899 1.039 -3.448 1.00 0.33 H new ATOM 0 HB3 ALA A 69 7.665 1.518 -1.915 1.00 0.33 H new ATOM 1092 N TYR A 70 9.280 4.389 -3.475 1.00 0.40 N ATOM 1093 CA TYR A 70 9.951 5.574 -2.965 1.00 0.46 C ATOM 1094 C TYR A 70 8.977 6.483 -2.250 1.00 0.45 C ATOM 1095 O TYR A 70 7.836 6.588 -2.635 1.00 0.49 O ATOM 1096 CB TYR A 70 10.620 6.336 -4.089 1.00 0.61 C ATOM 1097 CG TYR A 70 10.817 6.175 -5.046 1.00 1.17 C ATOM 1098 CD1 TYR A 70 11.406 5.559 -5.304 1.00 1.89 C ATOM 1099 CD2 TYR A 70 10.412 6.641 -5.691 1.00 1.90 C ATOM 1100 CE1 TYR A 70 11.586 5.412 -6.178 1.00 2.81 C ATOM 1101 CE2 TYR A 70 10.589 6.497 -6.566 1.00 2.82 C ATOM 1102 CZ TYR A 70 11.176 5.883 -6.806 1.00 3.17 C ATOM 1103 OH TYR A 70 11.354 5.739 -7.676 1.00 4.20 O ATOM 0 H TYR A 70 8.582 4.580 -4.194 1.00 0.40 H new ATOM 0 HA TYR A 70 10.710 5.243 -2.256 1.00 0.46 H new ATOM 0 HB2 TYR A 70 10.061 7.271 -4.112 1.00 0.61 H new ATOM 0 HB3 TYR A 70 11.603 6.562 -3.675 1.00 0.61 H new ATOM 0 HD1 TYR A 70 11.918 4.973 -4.555 1.00 1.89 H new ATOM 0 HD2 TYR A 70 9.691 7.397 -5.419 1.00 1.90 H new ATOM 0 HE1 TYR A 70 12.306 4.657 -6.458 1.00 2.81 H new ATOM 0 HE2 TYR A 70 10.080 7.079 -7.320 1.00 2.82 H new ATOM 1113 N VAL A 71 9.432 7.135 -1.208 1.00 0.53 N ATOM 1114 CA VAL A 71 8.599 8.031 -0.437 1.00 0.60 C ATOM 1115 C VAL A 71 8.372 9.338 -1.157 1.00 0.63 C ATOM 1116 O VAL A 71 9.293 9.915 -1.701 1.00 0.66 O ATOM 1117 CB VAL A 71 9.211 8.335 0.927 1.00 0.74 C ATOM 1118 CG1 VAL A 71 8.711 9.006 1.642 1.00 1.11 C ATOM 1119 CG2 VAL A 71 9.438 7.517 1.597 1.00 1.36 C ATOM 0 H VAL A 71 10.391 7.061 -0.869 1.00 0.53 H new ATOM 0 HA VAL A 71 7.647 7.518 -0.303 1.00 0.60 H new ATOM 0 HB VAL A 71 10.066 8.793 0.430 1.00 0.74 H new ATOM 0 HG11 VAL A 71 9.312 9.086 2.548 1.00 1.11 H new ATOM 0 HG12 VAL A 71 8.595 9.993 1.195 1.00 1.11 H new ATOM 0 HG13 VAL A 71 7.729 8.604 1.893 1.00 1.11 H new ATOM 0 HG21 VAL A 71 9.866 7.910 2.519 1.00 1.36 H new ATOM 0 HG22 VAL A 71 8.524 6.970 1.826 1.00 1.36 H new ATOM 0 HG23 VAL A 71 10.154 6.846 1.122 1.00 1.36 H new ATOM 1129 N GLY A 72 7.140 9.805 -1.148 1.00 0.70 N ATOM 1130 CA GLY A 72 6.818 11.046 -1.795 1.00 0.80 C ATOM 1131 C GLY A 72 5.827 10.913 -2.923 1.00 0.72 C ATOM 1132 O GLY A 72 5.421 11.897 -3.506 1.00 0.83 O ATOM 0 H GLY A 72 6.351 9.340 -0.699 1.00 0.70 H new ATOM 0 HA2 GLY A 72 6.417 11.737 -1.053 1.00 0.80 H new ATOM 0 HA3 GLY A 72 7.735 11.490 -2.182 1.00 0.80 H new ATOM 1136 N LYS A 73 5.433 9.703 -3.238 1.00 0.61 N ATOM 1137 CA LYS A 73 4.483 9.475 -4.309 1.00 0.57 C ATOM 1138 C LYS A 73 3.643 8.233 -4.061 1.00 0.44 C ATOM 1139 O LYS A 73 4.171 7.181 -3.741 1.00 0.44 O ATOM 1140 CB LYS A 73 5.212 9.333 -5.628 1.00 0.71 C ATOM 1141 CG LYS A 73 5.118 9.887 -6.512 1.00 1.16 C ATOM 1142 CD LYS A 73 5.013 10.042 -7.454 1.00 1.70 C ATOM 1143 CE LYS A 73 4.310 10.115 -8.332 1.00 1.85 C ATOM 1144 NZ LYS A 73 4.232 10.287 -9.098 1.00 2.52 N ATOM 0 H LYS A 73 5.754 8.856 -2.769 1.00 0.61 H new ATOM 0 HA LYS A 73 3.816 10.336 -4.344 1.00 0.57 H new ATOM 0 HB2 LYS A 73 6.268 9.410 -5.367 1.00 0.71 H new ATOM 0 HB3 LYS A 73 5.033 8.301 -5.931 1.00 0.71 H new ATOM 0 HG2 LYS A 73 4.280 10.503 -6.187 1.00 1.16 H new ATOM 0 HG3 LYS A 73 6.021 10.484 -6.385 1.00 1.16 H new ATOM 0 HD2 LYS A 73 5.506 11.011 -7.535 1.00 1.70 H new ATOM 0 HD3 LYS A 73 5.709 9.297 -7.840 1.00 1.70 H new ATOM 0 HE2 LYS A 73 3.892 9.108 -8.322 1.00 1.85 H new ATOM 0 HE3 LYS A 73 3.554 10.779 -7.913 1.00 1.85 H new ATOM 0 HZ1 LYS A 73 3.228 10.239 -9.364 1.00 2.52 H new ATOM 0 HZ2 LYS A 73 4.592 11.246 -9.277 1.00 2.52 H new ATOM 0 HZ3 LYS A 73 4.773 9.603 -9.664 1.00 2.52 H new ATOM 1158 N PRO A 74 2.318 8.334 -4.215 1.00 0.41 N ATOM 1159 CA PRO A 74 1.414 7.207 -4.014 1.00 0.35 C ATOM 1160 C PRO A 74 1.729 6.053 -4.921 1.00 0.33 C ATOM 1161 O PRO A 74 2.309 6.238 -5.956 1.00 0.53 O ATOM 1162 CB PRO A 74 0.051 7.760 -4.341 1.00 0.52 C ATOM 1163 CG PRO A 74 0.191 9.230 -4.215 1.00 0.57 C ATOM 1164 CD PRO A 74 1.595 9.542 -4.602 1.00 0.53 C ATOM 0 HA PRO A 74 1.493 6.815 -3.000 1.00 0.35 H new ATOM 0 HB2 PRO A 74 -0.258 7.478 -5.348 1.00 0.52 H new ATOM 0 HB3 PRO A 74 -0.705 7.376 -3.656 1.00 0.52 H new ATOM 0 HG2 PRO A 74 -0.517 9.747 -4.863 1.00 0.57 H new ATOM 0 HG3 PRO A 74 -0.015 9.556 -3.195 1.00 0.57 H new ATOM 0 HD2 PRO A 74 1.685 9.741 -5.670 1.00 0.53 H new ATOM 0 HD3 PRO A 74 1.971 10.422 -4.081 1.00 0.53 H new ATOM 1172 N LEU A 75 1.352 4.863 -4.528 1.00 0.30 N ATOM 1173 CA LEU A 75 1.607 3.689 -5.315 1.00 0.46 C ATOM 1174 C LEU A 75 0.331 2.963 -5.717 1.00 0.37 C ATOM 1175 O LEU A 75 0.258 2.388 -6.798 1.00 0.39 O ATOM 1176 CB LEU A 75 2.507 2.761 -4.571 1.00 0.72 C ATOM 1177 CG LEU A 75 2.352 1.826 -3.812 1.00 0.59 C ATOM 1178 CD1 LEU A 75 2.493 1.074 -3.852 1.00 1.42 C ATOM 1179 CD2 LEU A 75 2.607 1.526 -3.053 1.00 1.34 C ATOM 0 H LEU A 75 0.860 4.683 -3.653 1.00 0.30 H new ATOM 0 HA LEU A 75 2.091 4.020 -6.234 1.00 0.46 H new ATOM 0 HB2 LEU A 75 3.127 2.336 -5.360 1.00 0.72 H new ATOM 0 HB3 LEU A 75 3.140 3.439 -3.998 1.00 0.72 H new ATOM 0 HG LEU A 75 1.575 2.542 -4.080 1.00 0.59 H new ATOM 0 HD11 LEU A 75 2.191 0.597 -2.919 1.00 1.42 H new ATOM 0 HD12 LEU A 75 1.930 0.642 -4.679 1.00 1.42 H new ATOM 0 HD13 LEU A 75 3.559 0.912 -4.014 1.00 1.42 H new ATOM 0 HD21 LEU A 75 2.112 0.576 -2.852 1.00 1.34 H new ATOM 0 HD22 LEU A 75 3.687 1.377 -3.065 1.00 1.34 H new ATOM 0 HD23 LEU A 75 2.348 2.242 -2.273 1.00 1.34 H new ATOM 1191 N VAL A 76 -0.673 2.980 -4.849 1.00 0.31 N ATOM 1192 CA VAL A 76 -1.931 2.305 -5.150 1.00 0.26 C ATOM 1193 C VAL A 76 -3.140 3.122 -4.713 1.00 0.23 C ATOM 1194 O VAL A 76 -3.090 3.826 -3.717 1.00 0.26 O ATOM 1195 CB VAL A 76 -1.998 0.923 -4.479 1.00 0.28 C ATOM 1196 CG1 VAL A 76 -1.890 1.055 -2.978 1.00 0.32 C ATOM 1197 CG2 VAL A 76 -3.276 0.201 -4.856 1.00 0.30 C ATOM 0 H VAL A 76 -0.643 3.447 -3.943 1.00 0.31 H new ATOM 0 HA VAL A 76 -1.960 2.188 -6.233 1.00 0.26 H new ATOM 0 HB VAL A 76 -1.154 0.333 -4.836 1.00 0.28 H new ATOM 0 HG11 VAL A 76 -1.939 0.067 -2.521 1.00 0.32 H new ATOM 0 HG12 VAL A 76 -0.941 1.526 -2.722 1.00 0.32 H new ATOM 0 HG13 VAL A 76 -2.711 1.668 -2.607 1.00 0.32 H new ATOM 0 HG21 VAL A 76 -3.300 -0.774 -4.369 1.00 0.30 H new ATOM 0 HG22 VAL A 76 -4.135 0.789 -4.533 1.00 0.30 H new ATOM 0 HG23 VAL A 76 -3.313 0.068 -5.937 1.00 0.30 H new ATOM 1207 N ASP A 77 -4.233 2.999 -5.458 1.00 0.24 N ATOM 1208 CA ASP A 77 -5.468 3.701 -5.141 1.00 0.22 C ATOM 1209 C ASP A 77 -6.525 2.705 -4.685 1.00 0.19 C ATOM 1210 O ASP A 77 -6.811 1.729 -5.378 1.00 0.20 O ATOM 1211 CB ASP A 77 -5.986 4.481 -6.348 1.00 0.26 C ATOM 1212 CG ASP A 77 -4.893 5.151 -7.142 1.00 0.33 C ATOM 1213 OD1 ASP A 77 -3.869 4.830 -7.144 1.00 0.73 O ATOM 1214 OD2 ASP A 77 -5.061 5.998 -7.759 1.00 0.76 O ATOM 0 H ASP A 77 -4.287 2.414 -6.292 1.00 0.24 H new ATOM 0 HA ASP A 77 -5.259 4.409 -4.339 1.00 0.22 H new ATOM 0 HB2 ASP A 77 -6.536 3.803 -7.001 1.00 0.26 H new ATOM 0 HB3 ASP A 77 -6.693 5.237 -6.006 1.00 0.26 H new ATOM 1219 N ILE A 78 -7.091 2.944 -3.512 1.00 0.19 N ATOM 1220 CA ILE A 78 -8.102 2.053 -2.958 1.00 0.19 C ATOM 1221 C ILE A 78 -9.258 2.836 -2.364 1.00 0.21 C ATOM 1222 O ILE A 78 -9.067 3.929 -1.846 1.00 0.24 O ATOM 1223 CB ILE A 78 -7.517 1.148 -1.859 1.00 0.23 C ATOM 1224 CG1 ILE A 78 -6.049 0.836 -2.142 1.00 0.28 C ATOM 1225 CG2 ILE A 78 -8.325 -0.129 -1.740 1.00 0.26 C ATOM 1226 CD1 ILE A 78 -5.103 1.849 -1.558 1.00 0.36 C ATOM 0 H ILE A 78 -6.868 3.747 -2.924 1.00 0.19 H new ATOM 0 HA ILE A 78 -8.458 1.438 -3.785 1.00 0.19 H new ATOM 0 HB ILE A 78 -7.573 1.679 -0.909 1.00 0.23 H new ATOM 0 HG12 ILE A 78 -5.810 -0.149 -1.740 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.897 0.786 -3.220 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.898 -0.758 -0.959 1.00 0.26 H new ATOM 0 HG22 ILE A 78 -9.357 0.115 -1.486 1.00 0.26 H new ATOM 0 HG23 ILE A 78 -8.302 -0.664 -2.689 1.00 0.26 H new ATOM 0 HD11 ILE A 78 -4.077 1.568 -1.796 1.00 0.36 H new ATOM 0 HD12 ILE A 78 -5.317 2.831 -1.979 1.00 0.36 H new ATOM 0 HD13 ILE A 78 -5.229 1.883 -0.476 1.00 0.36 H new ATOM 1238 N GLU A 79 -10.456 2.271 -2.416 1.00 0.23 N ATOM 1239 CA GLU A 79 -11.616 2.942 -1.855 1.00 0.28 C ATOM 1240 C GLU A 79 -11.916 2.389 -0.472 1.00 0.32 C ATOM 1241 O GLU A 79 -12.274 1.226 -0.327 1.00 0.34 O ATOM 1242 CB GLU A 79 -12.830 2.759 -2.763 1.00 0.31 C ATOM 1243 CG GLU A 79 -13.147 3.845 -3.567 1.00 0.72 C ATOM 1244 CD GLU A 79 -14.395 4.068 -3.867 1.00 1.06 C ATOM 1245 OE1 GLU A 79 -14.854 3.625 -4.598 1.00 1.48 O ATOM 1246 OE2 GLU A 79 -14.913 4.687 -3.371 1.00 1.51 O ATOM 0 H GLU A 79 -10.647 1.361 -2.836 1.00 0.23 H new ATOM 0 HA GLU A 79 -11.398 4.007 -1.776 1.00 0.28 H new ATOM 0 HB2 GLU A 79 -12.655 1.894 -3.403 1.00 0.31 H new ATOM 0 HB3 GLU A 79 -13.694 2.526 -2.141 1.00 0.31 H new ATOM 0 HG2 GLU A 79 -12.762 4.740 -3.078 1.00 0.72 H new ATOM 0 HG3 GLU A 79 -12.599 3.732 -4.503 1.00 0.72 H new ATOM 1253 N THR A 80 -11.759 3.235 0.537 1.00 0.35 N ATOM 1254 CA THR A 80 -12.000 2.848 1.919 1.00 0.40 C ATOM 1255 C THR A 80 -12.662 3.980 2.687 1.00 0.46 C ATOM 1256 O THR A 80 -12.547 5.142 2.309 1.00 0.46 O ATOM 1257 CB THR A 80 -10.696 2.452 2.630 1.00 0.41 C ATOM 1258 OG1 THR A 80 -9.614 3.098 2.053 1.00 0.52 O ATOM 1259 CG2 THR A 80 -10.456 0.993 2.582 1.00 0.54 C ATOM 0 H THR A 80 -11.462 4.204 0.421 1.00 0.35 H new ATOM 0 HA THR A 80 -12.664 1.984 1.898 1.00 0.40 H new ATOM 0 HB THR A 80 -10.804 2.752 3.672 1.00 0.41 H new ATOM 0 HG1 THR A 80 -8.783 2.754 2.442 1.00 0.52 H new ATOM 0 HG21 THR A 80 -9.524 0.760 3.097 1.00 0.54 H new ATOM 0 HG22 THR A 80 -11.280 0.472 3.070 1.00 0.54 H new ATOM 0 HG23 THR A 80 -10.387 0.670 1.543 1.00 0.54 H new ATOM 1267 N GLU A 81 -13.351 3.643 3.768 1.00 0.52 N ATOM 1268 CA GLU A 81 -14.019 4.648 4.577 1.00 0.60 C ATOM 1269 C GLU A 81 -13.020 5.689 5.058 1.00 0.61 C ATOM 1270 O GLU A 81 -11.864 5.393 5.286 1.00 0.58 O ATOM 1271 CB GLU A 81 -14.709 3.998 5.773 1.00 0.67 C ATOM 1272 CG GLU A 81 -15.975 4.214 5.934 1.00 1.10 C ATOM 1273 CD GLU A 81 -16.685 4.072 6.500 1.00 1.64 C ATOM 1274 OE1 GLU A 81 -16.828 3.540 6.409 1.00 2.33 O ATOM 1275 OE2 GLU A 81 -17.098 4.493 7.033 1.00 2.11 O ATOM 0 H GLU A 81 -13.461 2.686 4.103 1.00 0.52 H new ATOM 0 HA GLU A 81 -14.772 5.139 3.961 1.00 0.60 H new ATOM 0 HB2 GLU A 81 -14.561 2.921 5.700 1.00 0.67 H new ATOM 0 HB3 GLU A 81 -14.196 4.330 6.676 1.00 0.67 H new ATOM 0 HG2 GLU A 81 -16.008 5.299 5.837 1.00 1.10 H new ATOM 0 HG3 GLU A 81 -16.370 3.799 5.007 1.00 1.10 H new ATOM 1282 N ALA A 82 -13.471 6.911 5.198 1.00 0.72 N ATOM 1283 CA ALA A 82 -12.618 8.009 5.638 1.00 0.78 C ATOM 1284 C ALA A 82 -11.686 7.601 6.749 1.00 0.77 C ATOM 1285 O ALA A 82 -12.117 7.321 7.848 1.00 0.88 O ATOM 1286 CB ALA A 82 -13.455 9.167 6.075 1.00 0.98 C ATOM 0 H ALA A 82 -14.437 7.182 5.013 1.00 0.72 H new ATOM 0 HA ALA A 82 -12.003 8.300 4.787 1.00 0.78 H new ATOM 0 HB1 ALA A 82 -12.808 9.981 6.401 1.00 0.98 H new ATOM 0 HB2 ALA A 82 -14.071 9.505 5.242 1.00 0.98 H new ATOM 0 HB3 ALA A 82 -14.097 8.861 6.901 1.00 0.98 H new ATOM 1292 N LEU A 83 -10.404 7.575 6.449 1.00 0.74 N ATOM 1293 CA LEU A 83 -9.406 7.207 7.418 1.00 0.83 C ATOM 1294 C LEU A 83 -8.425 8.346 7.636 1.00 0.88 C ATOM 1295 O LEU A 83 -8.001 8.999 6.705 1.00 0.87 O ATOM 1296 CB LEU A 83 -8.675 5.962 6.973 1.00 0.88 C ATOM 1297 CG LEU A 83 -9.001 4.757 7.700 1.00 1.12 C ATOM 1298 CD1 LEU A 83 -9.825 4.006 7.382 1.00 1.52 C ATOM 1299 CD2 LEU A 83 -8.240 3.948 7.899 1.00 1.33 C ATOM 0 H LEU A 83 -10.031 7.808 5.529 1.00 0.74 H new ATOM 0 HA LEU A 83 -9.906 6.999 8.364 1.00 0.83 H new ATOM 0 HB2 LEU A 83 -8.885 5.796 5.916 1.00 0.88 H new ATOM 0 HB3 LEU A 83 -7.603 6.140 7.061 1.00 0.88 H new ATOM 0 HG LEU A 83 -9.252 5.459 8.495 1.00 1.12 H new ATOM 0 HD11 LEU A 83 -9.867 3.187 8.100 1.00 1.52 H new ATOM 0 HD12 LEU A 83 -10.789 4.514 7.354 1.00 1.52 H new ATOM 0 HD13 LEU A 83 -9.595 3.611 6.393 1.00 1.52 H new ATOM 0 HD21 LEU A 83 -8.707 3.139 8.460 1.00 1.33 H new ATOM 0 HD22 LEU A 83 -7.863 3.562 6.952 1.00 1.33 H new ATOM 0 HD23 LEU A 83 -7.413 4.360 8.477 1.00 1.33 H new ATOM 1311 N LYS A 84 -8.078 8.579 8.873 1.00 0.99 N ATOM 1312 CA LYS A 84 -7.156 9.641 9.229 1.00 1.09 C ATOM 1313 C LYS A 84 -5.855 9.495 8.547 1.00 1.22 C ATOM 1314 O LYS A 84 -5.158 10.444 8.361 1.00 1.39 O ATOM 1315 CB LYS A 84 -6.929 9.690 10.704 1.00 1.17 C ATOM 1316 CG LYS A 84 -6.927 9.845 11.370 1.00 1.93 C ATOM 1317 CD LYS A 84 -6.742 9.853 12.364 1.00 2.36 C ATOM 1318 CE LYS A 84 -6.503 10.192 13.230 1.00 2.79 C ATOM 1319 NZ LYS A 84 -6.649 10.339 13.903 1.00 3.36 N ATOM 0 H LYS A 84 -8.423 8.041 9.668 1.00 0.99 H new ATOM 0 HA LYS A 84 -7.620 10.572 8.902 1.00 1.09 H new ATOM 0 HB2 LYS A 84 -7.226 8.654 10.865 1.00 1.17 H new ATOM 0 HB3 LYS A 84 -5.843 9.700 10.617 1.00 1.17 H new ATOM 0 HG2 LYS A 84 -6.667 10.893 11.220 1.00 1.93 H new ATOM 0 HG3 LYS A 84 -8.011 9.798 11.479 1.00 1.93 H new ATOM 0 HD2 LYS A 84 -7.700 9.429 12.665 1.00 2.36 H new ATOM 0 HD3 LYS A 84 -6.021 9.036 12.355 1.00 2.36 H new ATOM 0 HE2 LYS A 84 -5.609 9.590 13.392 1.00 2.79 H new ATOM 0 HE3 LYS A 84 -6.168 11.183 12.923 1.00 2.79 H new ATOM 0 HZ1 LYS A 84 -5.838 10.826 14.336 1.00 3.36 H new ATOM 0 HZ2 LYS A 84 -7.487 10.953 13.950 1.00 3.36 H new ATOM 0 HZ3 LYS A 84 -6.837 9.455 14.418 1.00 3.36 H new ATOM 1333 N ASP A 85 -5.529 8.305 8.186 1.00 1.28 N ATOM 1334 CA ASP A 85 -4.311 8.040 7.534 1.00 1.57 C ATOM 1335 C ASP A 85 -3.959 8.870 6.429 1.00 1.34 C ATOM 1336 O ASP A 85 -2.952 9.332 6.295 1.00 1.70 O ATOM 1337 CB ASP A 85 -4.273 6.771 7.052 1.00 1.87 C ATOM 1338 CG ASP A 85 -3.504 6.099 7.526 1.00 2.47 C ATOM 1339 OD1 ASP A 85 -2.939 6.145 7.733 1.00 2.88 O ATOM 1340 OD2 ASP A 85 -3.468 5.525 7.690 1.00 3.03 O ATOM 0 H ASP A 85 -6.113 7.483 8.340 1.00 1.28 H new ATOM 0 HA ASP A 85 -3.600 8.237 8.336 1.00 1.57 H new ATOM 0 HB2 ASP A 85 -5.256 6.320 7.184 1.00 1.87 H new ATOM 0 HB3 ASP A 85 -4.083 6.813 5.979 1.00 1.87 H new ATOM 1345 N LEU A 86 -4.791 9.056 5.639 1.00 0.99 N ATOM 1346 CA LEU A 86 -4.558 9.832 4.546 1.00 1.10 C ATOM 1347 C LEU A 86 -5.235 10.843 4.729 1.00 1.57 C ATOM 1348 O LEU A 86 -4.988 11.668 4.136 1.00 2.10 O ATOM 1349 CB LEU A 86 -4.795 9.327 3.318 1.00 1.10 C ATOM 1350 CG LEU A 86 -4.095 9.139 2.279 1.00 1.10 C ATOM 1351 CD1 LEU A 86 -4.000 9.037 1.883 1.00 1.70 C ATOM 1352 CD2 LEU A 86 -3.667 9.116 1.557 1.00 1.65 C ATOM 0 H LEU A 86 -5.733 8.668 5.694 1.00 0.99 H new ATOM 0 HA LEU A 86 -3.479 9.980 4.496 1.00 1.10 H new ATOM 0 HB2 LEU A 86 -5.197 8.336 3.530 1.00 1.10 H new ATOM 0 HB3 LEU A 86 -5.622 9.936 2.954 1.00 1.10 H new ATOM 0 HG LEU A 86 -4.294 9.271 3.343 1.00 1.10 H new ATOM 0 HD11 LEU A 86 -2.932 9.176 1.718 1.00 1.70 H new ATOM 0 HD12 LEU A 86 -4.262 7.994 1.703 1.00 1.70 H new ATOM 0 HD13 LEU A 86 -4.559 9.675 1.199 1.00 1.70 H new ATOM 0 HD21 LEU A 86 -3.118 8.177 1.489 1.00 1.65 H new ATOM 0 HD22 LEU A 86 -4.361 9.192 0.720 1.00 1.65 H new ATOM 0 HD23 LEU A 86 -2.965 9.949 1.523 1.00 1.65 H new ATOM 1364 N GLU A 87 -6.088 10.774 5.548 1.00 1.71 N ATOM 1365 CA GLU A 87 -6.796 11.685 5.800 1.00 2.47 C ATOM 1366 C GLU A 87 -7.446 11.531 6.735 1.00 2.88 C ATOM 1367 O GLU A 87 -7.604 11.548 7.212 1.00 3.05 O ATOM 1368 CB GLU A 87 -7.321 11.928 4.821 1.00 3.08 C ATOM 1369 CG GLU A 87 -6.933 11.525 3.870 1.00 3.32 C ATOM 1370 CD GLU A 87 -7.459 11.733 3.373 1.00 4.37 C ATOM 1371 OE1 GLU A 87 -7.519 12.375 3.404 1.00 5.02 O ATOM 1372 OE2 GLU A 87 -7.811 11.253 2.953 1.00 4.78 O ATOM 0 H GLU A 87 -6.279 9.935 6.095 1.00 1.71 H new ATOM 0 HA GLU A 87 -6.250 12.568 6.133 1.00 2.47 H new ATOM 0 HB2 GLU A 87 -8.354 11.594 4.916 1.00 3.08 H new ATOM 0 HB3 GLU A 87 -7.344 13.014 4.727 1.00 3.08 H new ATOM 0 HG2 GLU A 87 -5.956 11.941 3.623 1.00 3.32 H new ATOM 0 HG3 GLU A 87 -6.818 10.442 3.907 1.00 3.32 H new TER 1379 GLU A 87 END