USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 274 hydrogens (0 hets) HEADER MEMBRANE PROTEIN 01-DEC-00 1HLL TITLE NMR STRUCTURE OF T3-I2, A 32 RESIDUE PEPTIDE FROM THE ALPHA- TITLE 2 2A ADRENERGIC RECEPTOR COMPND MOL_ID: 1; COMPND 2 MOLECULE: ALPHA-2A ADRENERGIC RECEPTOR; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: SECOND INTRACELLULAR LOOP T3-I2 (RESIDUES 118- COMPND 5 149); COMPND 6 SYNONYM: ALPHA-2A ADRENOCEPTOR; COMPND 7 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SOURCE 4 SEQUENCE OF THE PEPTIDE OCCURS NATURALLY IN HOMO SAPIENS SOURCE 5 (HUMAN). KEYWDS HELIX-LINKER-HELIX, MEMBRANE PROTEIN EXPDTA SOLUTION NMR AUTHOR D.A.CHUNG,E.R.P.ZUIDERWEG,R.R.NEUBIG REVDAT 3 24-FEB-09 1HLL 1 VERSN REVDAT 2 01-APR-03 1HLL 1 JRNL REVDAT 1 10-APR-02 1HLL 0 JRNL AUTH D.A.CHUNG,E.R.ZUIDERWEG,C.B.FOWLER,O.S.SOYER, JRNL AUTH 2 H.I.MOSBERG,R.R.NEUBIG JRNL TITL NMR STRUCTURE OF THE SECOND INTRACELLULAR LOOP OF JRNL TITL 2 THE ALPHA 2A ADRENERGIC RECEPTOR: EVIDENCE FOR A JRNL TITL 3 NOVEL CYTOPLASMIC HELIX. JRNL REF BIOCHEMISTRY V. 41 3596 2002 JRNL REFN ISSN 0006-2960 JRNL PMID 11888275 JRNL DOI 10.1021/BI015811+ REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYANA REMARK 3 AUTHORS : GUENTERT REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1HLL COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-DEC-00. REMARK 100 THE RCSB ID CODE IS RCSB012435. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 4.5 REMARK 210 IONIC STRENGTH : 50 MM NACL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : 0.9 MM T3-I2 NATURAL REMARK 210 ABUNDANCE; 460 MM D38- REMARK 210 DODECYLPHOSPHOCHOLINE, 50 MM REMARK 210 NACL, 10 MM NAH2PO4, PH 4.5; REMARK 210 0.9 MM T3-I2 NATURAL REMARK 210 ABUNDANCE; 460 MM D38 REMARK 210 DODECYLPHOSPHOCHOLINE, 50 MM REMARK 210 NACL, 10 MM NAH2PO4, PH 4.5 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY, 2D COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ REMARK 210 SPECTROMETER MODEL : UNITY REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DYANA, XEASY, NMRPIPE, REMARK 210 NMRVIEW, SPSCAN REMARK 210 METHOD USED : SIMULATED ANNEALING IN REMARK 210 TORSION ANGLE SPACE 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: NULL 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS 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 OG1 THR A 29 N ARG A 31 1.27 REMARK 500 O THR A 29 N ARG A 31 1.40 REMARK 500 CG2 THR A 29 N ARG A 31 1.58 REMARK 500 CB THR A 29 N ARG A 31 1.66 REMARK 500 O PRO A 30 N ARG A 32 1.67 REMARK 500 C ARG A 28 CG PRO A 30 1.78 REMARK 500 O PRO A 30 CG ARG A 32 1.82 REMARK 500 O PRO A 30 NE ARG A 32 1.85 REMARK 500 O PRO A 30 NH2 ARG A 32 1.85 REMARK 500 C ARG A 28 CD PRO A 30 1.88 REMARK 500 O ARG A 28 CG PRO A 30 1.90 REMARK 500 O PRO A 30 CZ ARG A 32 1.93 REMARK 500 C ARG A 28 CB PRO A 30 1.99 REMARK 500 O PRO A 30 CA ARG A 32 2.01 REMARK 500 CA THR A 29 N ARG A 31 2.01 REMARK 500 O PRO A 30 CD ARG A 32 2.01 REMARK 500 O ARG A 28 CD PRO A 30 2.06 REMARK 500 O PRO A 30 CB ARG A 32 2.10 REMARK 500 OG1 THR A 29 O ARG A 31 2.10 REMARK 500 O ARG A 28 CB PRO A 30 2.11 REMARK 500 O PRO A 30 NH1 ARG A 32 2.14 REMARK 500 REMARK 500 REMARK: NULL 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 THR A 1 N THR A 1 CA -0.313 REMARK 500 THR A 1 CA THR A 1 CB -0.288 REMARK 500 THR A 1 CB THR A 1 OG1 -0.466 REMARK 500 THR A 1 CB THR A 1 CG2 -0.437 REMARK 500 SER A 2 CB SER A 2 OG -0.526 REMARK 500 SER A 3 CB SER A 3 OG -0.242 REMARK 500 SER A 3 C SER A 3 O -0.182 REMARK 500 ILE A 4 CG1 ILE A 4 CD1 -0.810 REMARK 500 SER A 3 C ILE A 4 N -0.191 REMARK 500 HIS A 6 CG HIS A 6 CD2 -0.150 REMARK 500 HIS A 6 CG HIS A 6 ND1 -0.372 REMARK 500 HIS A 6 CE1 HIS A 6 NE2 -0.321 REMARK 500 HIS A 6 NE2 HIS A 6 CD2 -0.234 REMARK 500 LEU A 7 CB LEU A 7 CG -0.216 REMARK 500 LEU A 7 CG LEU A 7 CD1 -0.520 REMARK 500 LEU A 7 CG LEU A 7 CD2 -0.649 REMARK 500 CYS A 8 CB CYS A 8 SG -0.219 REMARK 500 ALA A 9 C ALA A 9 O -0.225 REMARK 500 ILE A 10 CG1 ILE A 10 CD1 -0.692 REMARK 500 ALA A 9 C ILE A 10 N -0.142 REMARK 500 SER A 11 CB SER A 11 OG -0.557 REMARK 500 SER A 11 C SER A 11 O -0.464 REMARK 500 LEU A 12 CB LEU A 12 CG -0.489 REMARK 500 LEU A 12 CG LEU A 12 CD1 -0.605 REMARK 500 LEU A 12 CG LEU A 12 CD2 -0.670 REMARK 500 SER A 11 C LEU A 12 N -0.380 REMARK 500 ASP A 13 CB ASP A 13 CG -0.137 REMARK 500 ASP A 13 CG ASP A 13 OD1 -0.793 REMARK 500 ASP A 13 CG ASP A 13 OD2 -0.636 REMARK 500 ARG A 14 CG ARG A 14 CD -0.276 REMARK 500 ARG A 14 CD ARG A 14 NE -0.441 REMARK 500 ARG A 14 NE ARG A 14 CZ -0.536 REMARK 500 ARG A 14 CZ ARG A 14 NH1 -0.772 REMARK 500 ARG A 14 CZ ARG A 14 NH2 -0.415 REMARK 500 TYR A 15 CG TYR A 15 CD2 -0.682 REMARK 500 TYR A 15 CG TYR A 15 CD1 -0.657 REMARK 500 TYR A 15 CE1 TYR A 15 CZ -0.713 REMARK 500 TYR A 15 CZ TYR A 15 CE2 -0.688 REMARK 500 TYR A 15 C TYR A 15 O -0.259 REMARK 500 TYR A 15 C TRP A 16 N -0.275 REMARK 500 SER A 17 CB SER A 17 OG -0.175 REMARK 500 SER A 17 C SER A 17 O -0.198 REMARK 500 ILE A 18 CG1 ILE A 18 CD1 -0.573 REMARK 500 SER A 17 C ILE A 18 N -0.191 REMARK 500 THR A 19 CB THR A 19 OG1 -0.321 REMARK 500 THR A 19 CB THR A 19 CG2 -0.333 REMARK 500 GLN A 20 CB GLN A 20 CG -0.317 REMARK 500 GLN A 20 CG GLN A 20 CD -0.659 REMARK 500 GLN A 20 CD GLN A 20 OE1 -0.918 REMARK 500 GLN A 20 CD GLN A 20 NE2 -0.556 REMARK 500 REMARK 500 THIS ENTRY HAS 153 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 THR A 1 OG1 - CB - CG2 ANGL. DEV. = -21.0 DEGREES REMARK 500 THR A 1 CA - CB - CG2 ANGL. DEV. = 13.0 DEGREES REMARK 500 SER A 2 CA - CB - OG ANGL. DEV. = 22.2 DEGREES REMARK 500 ILE A 4 CB - CG1 - CD1 ANGL. DEV. = 43.6 DEGREES REMARK 500 HIS A 6 CB - CG - CD2 ANGL. DEV. = 11.1 DEGREES REMARK 500 HIS A 6 ND1 - CG - CD2 ANGL. DEV. = -12.5 DEGREES REMARK 500 HIS A 6 CG - CD2 - NE2 ANGL. DEV. = 15.0 DEGREES REMARK 500 LEU A 7 CD1 - CG - CD2 ANGL. DEV. = -22.9 DEGREES REMARK 500 LEU A 7 CB - CG - CD1 ANGL. DEV. = 20.5 DEGREES REMARK 500 LEU A 7 CB - CG - CD2 ANGL. DEV. = 12.3 DEGREES REMARK 500 ILE A 10 CB - CG1 - CD1 ANGL. DEV. = 30.6 DEGREES REMARK 500 LEU A 12 CA - CB - CG ANGL. DEV. = 19.7 DEGREES REMARK 500 LEU A 12 CD1 - CG - CD2 ANGL. DEV. = -49.4 DEGREES REMARK 500 LEU A 12 CB - CG - CD1 ANGL. DEV. = 32.6 DEGREES REMARK 500 LEU A 12 CB - CG - CD2 ANGL. DEV. = 29.2 DEGREES REMARK 500 SER A 11 CA - C - N ANGL. DEV. = 17.8 DEGREES REMARK 500 SER A 11 O - C - N ANGL. DEV. = -26.5 DEGREES REMARK 500 LEU A 12 C - N - CA ANGL. DEV. = 16.8 DEGREES REMARK 500 ASP A 13 OD1 - CG - OD2 ANGL. DEV. = -88.4 DEGREES REMARK 500 ASP A 13 CB - CG - OD1 ANGL. DEV. = 41.6 DEGREES REMARK 500 ASP A 13 CB - CG - OD2 ANGL. DEV. = 46.9 DEGREES REMARK 500 ARG A 14 CD - NE - CZ ANGL. DEV. = 21.7 DEGREES REMARK 500 ARG A 14 NE - CZ - NH1 ANGL. DEV. = -23.7 DEGREES REMARK 500 ARG A 14 NE - CZ - NH2 ANGL. DEV. = 22.5 DEGREES REMARK 500 TYR A 15 CB - CG - CD2 ANGL. DEV. = 37.0 DEGREES REMARK 500 TYR A 15 CD1 - CG - CD2 ANGL. DEV. = -74.8 DEGREES REMARK 500 TYR A 15 CB - CG - CD1 ANGL. DEV. = 37.8 DEGREES REMARK 500 TYR A 15 CG - CD1 - CE1 ANGL. DEV. = 37.5 DEGREES REMARK 500 TYR A 15 CG - CD2 - CE2 ANGL. DEV. = 36.7 DEGREES REMARK 500 TYR A 15 CD1 - CE1 - CZ ANGL. DEV. = 37.0 DEGREES REMARK 500 TYR A 15 OH - CZ - CE2 ANGL. DEV. = 37.5 DEGREES REMARK 500 TYR A 15 CE1 - CZ - OH ANGL. DEV. = 36.7 DEGREES REMARK 500 TYR A 15 CE1 - CZ - CE2 ANGL. DEV. = -74.2 DEGREES REMARK 500 TYR A 15 CZ - CE2 - CD2 ANGL. DEV. = 37.8 DEGREES REMARK 500 TYR A 15 O - C - N ANGL. DEV. = -11.7 DEGREES REMARK 500 ILE A 18 CB - CG1 - CD1 ANGL. DEV. = 17.9 DEGREES REMARK 500 GLN A 20 CB - CG - CD ANGL. DEV. = 33.9 DEGREES REMARK 500 GLN A 20 CG - CD - OE1 ANGL. DEV. = -24.9 DEGREES REMARK 500 GLN A 20 CG - CD - NE2 ANGL. DEV. = 34.5 DEGREES REMARK 500 GLN A 20 CA - C - N ANGL. DEV. = 13.7 DEGREES REMARK 500 GLN A 20 O - C - N ANGL. DEV. = -15.5 DEGREES REMARK 500 ALA A 21 O - C - N ANGL. DEV. = -12.5 DEGREES REMARK 500 GLU A 23 CB - CG - CD ANGL. DEV. = 23.0 DEGREES REMARK 500 GLU A 23 OE1 - CD - OE2 ANGL. DEV. = -105.0 DEGREES REMARK 500 GLU A 23 CG - CD - OE1 ANGL. DEV. = 54.1 DEGREES REMARK 500 GLU A 23 CG - CD - OE2 ANGL. DEV. = 51.0 DEGREES REMARK 500 TYR A 24 CB - CG - CD2 ANGL. DEV. = 15.9 DEGREES REMARK 500 TYR A 24 CD1 - CG - CD2 ANGL. DEV. = -53.6 DEGREES REMARK 500 TYR A 24 CB - CG - CD1 ANGL. DEV. = 37.8 DEGREES REMARK 500 TYR A 24 CG - CD1 - CE1 ANGL. DEV. = 37.5 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 99 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 LEU A 26 -64.24 -130.40 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1HOF RELATED DB: PDB REMARK 900 TOP 20 DYANA CONFORMERS OF WILD-TYPE T3-I2 PEPTIDE REMARK 900 RELATED ID: 1HOD RELATED DB: PDB REMARK 900 MEAN STRUCTURE OF D130I MUTANT T3-I2 PEPTIDE REMARK 900 RELATED ID: 1HO9 RELATED DB: PDB REMARK 900 TOP 20 DYANA CONFORMERS OF D130I MUTANT T3-I2 PEPTIDE DBREF 1HLL A 1 32 UNP P08913 ADA2A_HUMAN 118 149 SEQRES 1 A 32 THR SER SER ILE VAL HIS LEU CYS ALA ILE SER LEU ASP SEQRES 2 A 32 ARG TYR TRP SER ILE THR GLN ALA ILE GLU TYR ASN LEU SEQRES 3 A 32 LYS ARG THR PRO ARG ARG HELIX 1 1 THR A 1 LEU A 12 1 12 HELIX 2 2 LEU A 12 GLU A 23 1 12 HELIX 3 3 TYR A 24 LEU A 26 5 3 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 NoAdj-H: A 31 ARGHH12 : A 31 ARG NH1 : A 32 ARG C :(H bumps) USER MOD NoAdj-H: A 31 ARGHH21 : A 31 ARG NH2 : A 32 ARG C :(H bumps) USER MOD NoAdj-H: A 32 ARGHH21 : A 32 ARG NH2 : A 31 ARG C :(H bumps) USER MOD Single : A 1 THR N :NH3+ -149:sc= -0.637 (180deg=-1.22) USER MOD Single : A 2 SER OG : rot -52:sc= -30.6! USER MOD Single : A 3 SER OG : rot -48:sc= 0.04 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 99:sc= -31.2! USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 96:sc= 0.235 USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-3.6!) USER MOD Single : A 25 ASN : amide:sc= -0.73 X(o=-0.73,f=-0.32) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= -0.111 (180deg=-0.231) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.645 24.053 6.641 1.00 2.19 N ATOM 2 CA THR A 1 -9.086 23.381 7.382 1.00 1.96 C ATOM 3 C THR A 1 -9.954 22.344 7.960 1.00 1.78 C ATOM 4 O THR A 1 -9.599 21.262 8.120 1.00 1.67 O ATOM 5 CB THR A 1 -8.533 24.170 8.164 1.00 2.31 C ATOM 6 OG1 THR A 1 -7.726 24.577 7.834 1.00 2.64 O ATOM 7 CG2 THR A 1 -8.002 23.891 9.064 1.00 2.37 C ATOM 0 H1 THR A 1 -8.987 24.382 5.906 1.00 2.19 H new ATOM 0 H2 THR A 1 -10.417 23.515 6.199 1.00 2.19 H new ATOM 0 H3 THR A 1 -10.039 24.873 7.145 1.00 2.19 H new ATOM 0 HA THR A 1 -8.320 22.754 6.926 1.00 1.96 H new ATOM 0 HB THR A 1 -9.486 24.677 8.316 1.00 2.31 H new ATOM 0 HG21 THR A 1 -7.620 24.787 9.554 1.00 2.37 H new ATOM 0 HG22 THR A 1 -8.680 23.369 9.740 1.00 2.37 H new ATOM 0 HG23 THR A 1 -7.170 23.235 8.807 1.00 2.37 H new ATOM 15 N SER A 2 -11.075 22.712 8.259 1.00 1.85 N ATOM 16 CA SER A 2 -11.996 21.827 8.815 1.00 1.78 C ATOM 17 C SER A 2 -12.804 21.181 7.783 1.00 1.64 C ATOM 18 O SER A 2 -13.554 20.320 8.039 1.00 1.61 O ATOM 19 CB SER A 2 -12.836 22.532 9.766 1.00 2.07 C ATOM 20 OG SER A 2 -13.125 22.340 10.588 1.00 2.12 O ATOM 0 H SER A 2 -11.420 23.663 8.132 1.00 1.85 H new ATOM 0 HA SER A 2 -11.451 21.040 9.337 1.00 1.78 H new ATOM 0 HB2 SER A 2 -12.335 23.493 9.888 1.00 2.07 H new ATOM 0 HB3 SER A 2 -13.754 22.719 9.208 1.00 2.07 H new ATOM 0 HG SER A 2 -13.540 21.452 10.590 1.00 2.12 H new ATOM 26 N SER A 3 -12.623 21.622 6.638 1.00 1.68 N ATOM 27 CA SER A 3 -13.326 21.098 5.565 1.00 1.67 C ATOM 28 C SER A 3 -12.568 20.039 4.909 1.00 1.46 C ATOM 29 O SER A 3 -12.859 19.615 3.997 1.00 1.79 O ATOM 30 CB SER A 3 -13.640 22.167 4.625 1.00 1.96 C ATOM 31 OG SER A 3 -14.597 21.985 3.966 1.00 2.16 O ATOM 0 H SER A 3 -11.972 22.371 6.402 1.00 1.68 H new ATOM 0 HA SER A 3 -14.254 20.658 5.931 1.00 1.67 H new ATOM 0 HB2 SER A 3 -13.773 23.094 5.183 1.00 1.96 H new ATOM 0 HB3 SER A 3 -12.785 22.312 3.965 1.00 1.96 H new ATOM 0 HG SER A 3 -14.561 21.086 3.578 1.00 2.16 H new ATOM 37 N ILE A 4 -11.612 19.643 5.399 1.00 1.12 N ATOM 38 CA ILE A 4 -10.811 18.641 4.871 1.00 0.93 C ATOM 39 C ILE A 4 -10.882 17.446 5.730 1.00 0.70 C ATOM 40 O ILE A 4 -11.268 16.396 5.320 1.00 0.55 O ATOM 41 CB ILE A 4 -9.458 19.174 4.651 1.00 1.10 C ATOM 42 CG1 ILE A 4 -9.416 20.220 3.636 1.00 1.38 C ATOM 43 CG2 ILE A 4 -8.562 18.087 4.343 1.00 1.14 C ATOM 44 CD1 ILE A 4 -9.138 20.706 3.232 1.00 1.94 C ATOM 0 H ILE A 4 -11.263 20.005 6.287 1.00 1.12 H new ATOM 0 HA ILE A 4 -11.164 18.312 3.894 1.00 0.93 H new ATOM 0 HB ILE A 4 -9.131 19.657 5.572 1.00 1.10 H new ATOM 0 HG12 ILE A 4 -9.876 19.639 2.837 1.00 1.38 H new ATOM 0 HG13 ILE A 4 -10.198 20.845 4.067 1.00 1.38 H new ATOM 0 HG21 ILE A 4 -7.558 18.478 4.179 1.00 1.14 H new ATOM 0 HG22 ILE A 4 -8.546 17.382 5.174 1.00 1.14 H new ATOM 0 HG23 ILE A 4 -8.904 17.578 3.442 1.00 1.14 H new ATOM 0 HD11 ILE A 4 -9.913 21.142 2.602 1.00 1.94 H new ATOM 0 HD12 ILE A 4 -8.694 21.485 3.852 1.00 1.94 H new ATOM 0 HD13 ILE A 4 -8.367 20.260 2.603 1.00 1.94 H new ATOM 56 N VAL A 5 -10.504 17.646 6.907 1.00 0.85 N ATOM 57 CA VAL A 5 -10.520 16.598 7.828 1.00 0.87 C ATOM 58 C VAL A 5 -11.755 15.794 7.690 1.00 0.69 C ATOM 59 O VAL A 5 -11.722 14.626 7.444 1.00 0.65 O ATOM 60 CB VAL A 5 -10.337 17.150 9.171 1.00 1.15 C ATOM 61 CG1 VAL A 5 -10.599 16.104 10.179 1.00 1.31 C ATOM 62 CG2 VAL A 5 -8.999 17.756 9.320 1.00 1.40 C ATOM 0 H VAL A 5 -10.172 18.540 7.270 1.00 0.85 H new ATOM 0 HA VAL A 5 -9.698 15.909 7.634 1.00 0.87 H new ATOM 0 HB VAL A 5 -11.056 17.954 9.330 1.00 1.15 H new ATOM 0 HG11 VAL A 5 -10.462 16.519 11.178 1.00 1.31 H new ATOM 0 HG12 VAL A 5 -11.623 15.745 10.073 1.00 1.31 H new ATOM 0 HG13 VAL A 5 -9.906 15.275 10.032 1.00 1.31 H new ATOM 0 HG21 VAL A 5 -8.892 18.158 10.328 1.00 1.40 H new ATOM 0 HG22 VAL A 5 -8.235 16.998 9.148 1.00 1.40 H new ATOM 0 HG23 VAL A 5 -8.881 18.561 8.594 1.00 1.40 H new ATOM 72 N HIS A 6 -12.815 16.450 7.854 1.00 0.78 N ATOM 73 CA HIS A 6 -14.058 15.811 7.750 1.00 0.87 C ATOM 74 C HIS A 6 -14.070 14.898 6.587 1.00 0.69 C ATOM 75 O HIS A 6 -14.369 13.747 6.691 1.00 0.77 O ATOM 76 CB HIS A 6 -15.118 16.815 7.715 1.00 1.14 C ATOM 77 CG HIS A 6 -16.392 16.376 8.119 1.00 1.34 C ATOM 78 ND1 HIS A 6 -16.694 16.341 9.068 1.00 1.87 N ATOM 79 CD2 HIS A 6 -17.436 15.955 7.694 1.00 1.52 C ATOM 80 CE1 HIS A 6 -17.870 15.916 9.199 1.00 2.08 C ATOM 81 NE2 HIS A 6 -18.327 15.677 8.347 1.00 1.77 N ATOM 0 H HIS A 6 -12.856 17.447 8.065 1.00 0.78 H new ATOM 0 HA HIS A 6 -14.240 15.186 8.625 1.00 0.87 H new ATOM 0 HB2 HIS A 6 -14.823 17.649 8.352 1.00 1.14 H new ATOM 0 HB3 HIS A 6 -15.193 17.201 6.698 1.00 1.14 H new ATOM 0 HD2 HIS A 6 -17.535 15.833 6.625 1.00 1.52 H new ATOM 0 HE1 HIS A 6 -18.348 15.818 10.162 1.00 2.08 H new ATOM 0 HE2 HIS A 6 -19.257 15.314 8.136 1.00 1.77 H new ATOM 90 N LEU A 7 -13.742 15.445 5.504 1.00 0.63 N ATOM 91 CA LEU A 7 -13.711 14.694 4.322 1.00 0.68 C ATOM 92 C LEU A 7 -12.856 13.511 4.489 1.00 0.51 C ATOM 93 O LEU A 7 -13.278 12.400 4.266 1.00 0.57 O ATOM 94 CB LEU A 7 -13.314 15.574 3.210 1.00 0.90 C ATOM 95 CG LEU A 7 -13.723 15.279 2.006 1.00 1.34 C ATOM 96 CD1 LEU A 7 -14.222 15.811 1.331 1.00 1.84 C ATOM 97 CD2 LEU A 7 -13.189 15.039 1.369 1.00 1.93 C ATOM 0 H LEU A 7 -13.485 16.427 5.402 1.00 0.63 H new ATOM 0 HA LEU A 7 -14.699 14.303 4.081 1.00 0.68 H new ATOM 0 HB2 LEU A 7 -13.664 16.580 3.442 1.00 0.90 H new ATOM 0 HB3 LEU A 7 -12.225 15.612 3.190 1.00 0.90 H new ATOM 0 HG LEU A 7 -14.297 14.630 2.667 1.00 1.34 H new ATOM 0 HD11 LEU A 7 -14.378 15.209 0.436 1.00 1.84 H new ATOM 0 HD12 LEU A 7 -15.187 16.107 1.742 1.00 1.84 H new ATOM 0 HD13 LEU A 7 -13.649 16.702 1.074 1.00 1.84 H new ATOM 0 HD21 LEU A 7 -13.765 14.847 0.464 1.00 1.93 H new ATOM 0 HD22 LEU A 7 -12.469 15.835 1.179 1.00 1.93 H new ATOM 0 HD23 LEU A 7 -12.659 14.132 1.661 1.00 1.93 H new ATOM 109 N CYS A 8 -11.670 13.789 4.879 1.00 0.50 N ATOM 110 CA CYS A 8 -10.753 12.761 5.078 1.00 0.68 C ATOM 111 C CYS A 8 -11.368 11.737 5.956 1.00 0.71 C ATOM 112 O CYS A 8 -11.039 10.592 5.900 1.00 0.94 O ATOM 113 CB CYS A 8 -9.489 13.305 5.618 1.00 0.90 C ATOM 114 SG CYS A 8 -8.263 13.094 4.623 1.00 1.43 S ATOM 0 H CYS A 8 -11.320 14.729 5.065 1.00 0.50 H new ATOM 0 HA CYS A 8 -10.500 12.279 4.134 1.00 0.68 H new ATOM 0 HB2 CYS A 8 -9.611 14.369 5.819 1.00 0.90 H new ATOM 0 HB3 CYS A 8 -9.267 12.824 6.571 1.00 0.90 H new ATOM 0 HG CYS A 8 -7.185 13.593 5.151 1.00 1.43 H new ATOM 120 N ALA A 9 -12.250 12.186 6.746 1.00 0.64 N ATOM 121 CA ALA A 9 -12.915 11.324 7.635 1.00 0.88 C ATOM 122 C ALA A 9 -13.920 10.503 6.976 1.00 0.81 C ATOM 123 O ALA A 9 -14.505 9.912 7.539 1.00 1.19 O ATOM 124 CB ALA A 9 -13.467 12.109 8.679 1.00 1.18 C ATOM 0 H ALA A 9 -12.536 13.164 6.799 1.00 0.64 H new ATOM 0 HA ALA A 9 -12.199 10.613 8.047 1.00 0.88 H new ATOM 0 HB1 ALA A 9 -13.989 11.462 9.384 1.00 1.18 H new ATOM 0 HB2 ALA A 9 -12.668 12.639 9.197 1.00 1.18 H new ATOM 0 HB3 ALA A 9 -14.169 12.830 8.260 1.00 1.18 H new ATOM 130 N ILE A 10 -14.091 10.491 5.794 1.00 0.84 N ATOM 131 CA ILE A 10 -15.016 9.753 5.053 1.00 0.85 C ATOM 132 C ILE A 10 -14.323 8.764 4.216 1.00 0.83 C ATOM 133 O ILE A 10 -14.632 7.601 4.255 1.00 0.95 O ATOM 134 CB ILE A 10 -15.860 10.672 4.297 1.00 1.01 C ATOM 135 CG1 ILE A 10 -16.657 11.506 5.197 1.00 1.21 C ATOM 136 CG2 ILE A 10 -16.685 9.921 3.342 1.00 1.18 C ATOM 137 CD1 ILE A 10 -17.261 12.041 5.235 1.00 1.54 C ATOM 0 H ILE A 10 -13.518 11.075 5.186 1.00 0.84 H new ATOM 0 HA ILE A 10 -15.671 9.181 5.710 1.00 0.85 H new ATOM 0 HB ILE A 10 -15.231 11.352 3.722 1.00 1.01 H new ATOM 0 HG12 ILE A 10 -17.015 10.753 5.899 1.00 1.21 H new ATOM 0 HG13 ILE A 10 -15.868 12.063 5.702 1.00 1.21 H new ATOM 0 HG21 ILE A 10 -17.313 10.613 2.781 1.00 1.18 H new ATOM 0 HG22 ILE A 10 -16.039 9.376 2.653 1.00 1.18 H new ATOM 0 HG23 ILE A 10 -17.316 9.215 3.882 1.00 1.18 H new ATOM 0 HD11 ILE A 10 -17.420 12.337 6.272 1.00 1.54 H new ATOM 0 HD12 ILE A 10 -17.007 12.920 4.642 1.00 1.54 H new ATOM 0 HD13 ILE A 10 -18.172 11.590 4.842 1.00 1.54 H new ATOM 149 N SER A 11 -13.399 9.261 3.478 1.00 0.81 N ATOM 150 CA SER A 11 -12.659 8.436 2.632 1.00 0.96 C ATOM 151 C SER A 11 -11.891 7.467 3.429 1.00 1.09 C ATOM 152 O SER A 11 -11.553 6.820 3.201 1.00 1.79 O ATOM 153 CB SER A 11 -11.753 9.249 1.751 1.00 1.12 C ATOM 154 OG SER A 11 -11.703 9.200 0.893 1.00 1.72 O ATOM 0 H SER A 11 -13.144 10.248 3.452 1.00 0.81 H new ATOM 0 HA SER A 11 -13.344 7.890 1.984 1.00 0.96 H new ATOM 0 HB2 SER A 11 -11.984 10.291 1.973 1.00 1.12 H new ATOM 0 HB3 SER A 11 -10.743 9.062 2.116 1.00 1.12 H new ATOM 0 HG SER A 11 -12.230 9.923 0.493 1.00 1.72 H new ATOM 160 N LEU A 12 -11.638 7.397 4.348 1.00 0.95 N ATOM 161 CA LEU A 12 -10.916 6.519 5.180 1.00 1.07 C ATOM 162 C LEU A 12 -11.813 5.462 5.770 1.00 0.96 C ATOM 163 O LEU A 12 -11.591 4.348 5.678 1.00 1.06 O ATOM 164 CB LEU A 12 -10.179 7.300 6.170 1.00 1.29 C ATOM 165 CG LEU A 12 -9.521 7.076 6.933 1.00 1.54 C ATOM 166 CD1 LEU A 12 -8.685 6.766 7.111 1.00 2.11 C ATOM 167 CD2 LEU A 12 -9.060 7.462 7.526 1.00 1.99 C ATOM 0 HA LEU A 12 -10.182 5.963 4.597 1.00 1.07 H new ATOM 0 HB2 LEU A 12 -9.620 8.010 5.560 1.00 1.29 H new ATOM 0 HB3 LEU A 12 -10.963 7.863 6.676 1.00 1.29 H new ATOM 0 HG LEU A 12 -10.517 6.675 6.742 1.00 1.54 H new ATOM 0 HD11 LEU A 12 -8.528 6.741 8.189 1.00 2.11 H new ATOM 0 HD12 LEU A 12 -8.576 5.760 6.705 1.00 2.11 H new ATOM 0 HD13 LEU A 12 -7.947 7.424 6.652 1.00 2.11 H new ATOM 0 HD21 LEU A 12 -8.511 6.717 8.102 1.00 1.99 H new ATOM 0 HD22 LEU A 12 -8.355 8.145 7.052 1.00 1.99 H new ATOM 0 HD23 LEU A 12 -9.718 8.023 8.190 1.00 1.99 H new ATOM 179 N ASP A 13 -12.807 5.851 6.362 1.00 0.89 N ATOM 180 CA ASP A 13 -13.739 4.951 6.967 1.00 0.84 C ATOM 181 C ASP A 13 -14.111 3.876 5.998 1.00 0.68 C ATOM 182 O ASP A 13 -14.109 2.705 6.330 1.00 0.67 O ATOM 183 CB ASP A 13 -14.978 5.685 7.350 1.00 0.94 C ATOM 184 CG ASP A 13 -15.546 5.300 8.543 1.00 1.25 C ATOM 185 OD1 ASP A 13 -15.620 5.269 8.992 1.00 1.80 O ATOM 186 OD2 ASP A 13 -15.894 5.046 8.979 1.00 1.70 O ATOM 0 H ASP A 13 -13.049 6.836 6.471 1.00 0.89 H new ATOM 0 HA ASP A 13 -13.274 4.514 7.851 1.00 0.84 H new ATOM 0 HB2 ASP A 13 -14.748 6.749 7.403 1.00 0.94 H new ATOM 0 HB3 ASP A 13 -15.716 5.557 6.558 1.00 0.94 H new ATOM 191 N ARG A 14 -14.421 4.314 4.818 1.00 0.65 N ATOM 192 CA ARG A 14 -14.794 3.404 3.799 1.00 0.68 C ATOM 193 C ARG A 14 -13.880 2.206 3.789 1.00 0.68 C ATOM 194 O ARG A 14 -14.290 1.078 3.718 1.00 0.71 O ATOM 195 CB ARG A 14 -14.765 4.092 2.462 1.00 0.80 C ATOM 196 CG ARG A 14 -15.803 3.638 1.619 1.00 1.10 C ATOM 197 CD ARG A 14 -15.623 3.721 0.396 1.00 1.41 C ATOM 198 NE ARG A 14 -16.515 3.855 -0.079 1.00 1.97 N ATOM 199 CZ ARG A 14 -16.872 3.935 -0.779 1.00 2.46 C ATOM 200 NH1 ARG A 14 -16.415 3.894 -1.089 1.00 2.80 N ATOM 201 NH2 ARG A 14 -17.686 4.055 -1.169 1.00 3.17 N ATOM 0 H ARG A 14 -14.421 5.296 4.544 1.00 0.65 H new ATOM 0 HA ARG A 14 -15.807 3.056 4.000 1.00 0.68 H new ATOM 0 HB2 ARG A 14 -14.857 5.169 2.605 1.00 0.80 H new ATOM 0 HB3 ARG A 14 -13.802 3.915 1.982 1.00 0.80 H new ATOM 0 HG2 ARG A 14 -16.000 2.593 1.860 1.00 1.10 H new ATOM 0 HG3 ARG A 14 -16.706 4.197 1.865 1.00 1.10 H new ATOM 0 HD2 ARG A 14 -14.955 4.553 0.174 1.00 1.41 H new ATOM 0 HD3 ARG A 14 -15.138 2.816 0.029 1.00 1.41 H new ATOM 0 HE ARG A 14 -17.238 3.907 0.639 1.00 1.97 H new ATOM 0 HH11 ARG A 14 -15.507 3.759 -0.644 1.00 2.80 H new ATOM 0 HH12 ARG A 14 -16.481 3.954 -2.105 1.00 2.80 H new ATOM 0 HH21 ARG A 14 -18.523 4.128 -0.591 1.00 3.17 H new ATOM 0 HH22 ARG A 14 -17.761 4.117 -2.184 1.00 3.17 H new ATOM 215 N TYR A 15 -12.659 2.492 3.861 1.00 0.82 N ATOM 216 CA TYR A 15 -11.684 1.453 3.861 1.00 0.98 C ATOM 217 C TYR A 15 -11.466 0.892 5.211 1.00 0.97 C ATOM 218 O TYR A 15 -10.879 0.152 5.432 1.00 1.45 O ATOM 219 CB TYR A 15 -10.452 2.104 3.392 1.00 1.24 C ATOM 220 CG TYR A 15 -10.570 2.816 2.101 1.00 1.34 C ATOM 221 CD1 TYR A 15 -10.686 2.917 1.387 1.00 1.85 C ATOM 222 CD2 TYR A 15 -10.562 3.358 1.650 1.00 1.85 C ATOM 223 CE1 TYR A 15 -10.798 3.587 0.172 1.00 2.00 C ATOM 224 CE2 TYR A 15 -10.673 4.028 0.434 1.00 1.98 C ATOM 225 CZ TYR A 15 -10.786 4.109 -0.245 1.00 1.68 C ATOM 226 OH TYR A 15 -10.891 4.742 -1.393 1.00 1.90 O ATOM 0 H TYR A 15 -12.285 3.439 3.922 1.00 0.82 H new ATOM 0 HA TYR A 15 -12.001 0.619 3.235 1.00 0.98 H new ATOM 0 HB2 TYR A 15 -10.123 2.813 4.151 1.00 1.24 H new ATOM 0 HB3 TYR A 15 -9.672 1.348 3.302 1.00 1.24 H new ATOM 0 HD1 TYR A 15 -10.917 1.908 1.079 1.00 1.85 H new ATOM 0 HD2 TYR A 15 -10.304 4.172 2.311 1.00 1.85 H new ATOM 0 HE1 TYR A 15 -11.062 2.781 -0.497 1.00 2.00 H new ATOM 0 HE2 TYR A 15 -10.441 5.040 0.730 1.00 1.98 H new ATOM 0 HH TYR A 15 -10.704 5.695 -1.260 1.00 1.90 H new ATOM 236 N TRP A 16 -11.950 1.265 6.078 1.00 1.03 N ATOM 237 CA TRP A 16 -11.815 0.808 7.401 1.00 1.12 C ATOM 238 C TRP A 16 -12.489 -0.514 7.545 1.00 0.97 C ATOM 239 O TRP A 16 -11.904 -1.496 7.905 1.00 1.06 O ATOM 240 CB TRP A 16 -12.318 1.841 8.319 1.00 1.29 C ATOM 241 CG TRP A 16 -12.438 1.374 9.727 1.00 1.44 C ATOM 242 CD1 TRP A 16 -13.502 1.317 10.456 1.00 1.57 C ATOM 243 CD2 TRP A 16 -11.409 0.898 10.550 1.00 1.56 C ATOM 244 NE1 TRP A 16 -13.235 0.841 11.684 1.00 1.75 N ATOM 245 CE2 TRP A 16 -11.922 0.578 11.743 1.00 1.74 C ATOM 246 CE3 TRP A 16 -10.088 0.743 10.295 1.00 1.59 C ATOM 247 CZ2 TRP A 16 -11.183 0.084 12.776 1.00 1.92 C ATOM 248 CZ3 TRP A 16 -9.363 0.248 11.337 1.00 1.79 C ATOM 249 CH2 TRP A 16 -9.864 -0.079 12.544 1.00 1.94 C ATOM 0 HA TRP A 16 -10.769 0.643 7.660 1.00 1.12 H new ATOM 0 HB2 TRP A 16 -11.651 2.702 8.285 1.00 1.29 H new ATOM 0 HB3 TRP A 16 -13.294 2.180 7.972 1.00 1.29 H new ATOM 0 HD1 TRP A 16 -14.484 1.615 10.121 1.00 1.57 H new ATOM 0 HE1 TRP A 16 -13.910 0.704 12.436 1.00 1.75 H new ATOM 0 HE3 TRP A 16 -9.645 0.992 9.342 1.00 1.59 H new ATOM 0 HZ2 TRP A 16 -11.629 -0.163 13.728 1.00 1.92 H new ATOM 0 HZ3 TRP A 16 -8.303 0.107 11.183 1.00 1.79 H new ATOM 0 HH2 TRP A 16 -9.217 -0.467 13.317 1.00 1.94 H new ATOM 260 N SER A 17 -13.712 -0.496 7.256 1.00 0.86 N ATOM 261 CA SER A 17 -14.472 -1.681 7.349 1.00 0.87 C ATOM 262 C SER A 17 -13.855 -2.751 6.544 1.00 0.82 C ATOM 263 O SER A 17 -13.756 -3.719 6.885 1.00 1.14 O ATOM 264 CB SER A 17 -15.865 -1.427 6.913 1.00 1.01 C ATOM 265 OG SER A 17 -16.718 -2.111 7.504 1.00 1.36 O ATOM 0 H SER A 17 -14.227 0.329 6.948 1.00 0.86 H new ATOM 0 HA SER A 17 -14.491 -2.009 8.388 1.00 0.87 H new ATOM 0 HB2 SER A 17 -16.094 -0.372 7.064 1.00 1.01 H new ATOM 0 HB3 SER A 17 -15.939 -1.620 5.843 1.00 1.01 H new ATOM 0 HG SER A 17 -17.610 -1.887 7.165 1.00 1.36 H new ATOM 271 N ILE A 18 -13.457 -2.542 5.491 1.00 0.75 N ATOM 272 CA ILE A 18 -12.853 -3.477 4.635 1.00 0.83 C ATOM 273 C ILE A 18 -11.650 -4.079 5.285 1.00 0.80 C ATOM 274 O ILE A 18 -11.551 -5.272 5.452 1.00 0.86 O ATOM 275 CB ILE A 18 -12.582 -2.831 3.329 1.00 1.00 C ATOM 276 CG1 ILE A 18 -13.830 -2.403 2.649 1.00 1.10 C ATOM 277 CG2 ILE A 18 -11.761 -3.729 2.506 1.00 1.27 C ATOM 278 CD1 ILE A 18 -13.976 -1.869 1.906 1.00 1.47 C ATOM 0 H ILE A 18 -13.513 -1.614 5.072 1.00 0.75 H new ATOM 0 HA ILE A 18 -13.522 -4.315 4.439 1.00 0.83 H new ATOM 0 HB ILE A 18 -12.019 -1.912 3.495 1.00 1.00 H new ATOM 0 HG12 ILE A 18 -14.333 -3.339 2.406 1.00 1.10 H new ATOM 0 HG13 ILE A 18 -14.411 -1.924 3.438 1.00 1.10 H new ATOM 0 HG21 ILE A 18 -11.559 -3.258 1.544 1.00 1.27 H new ATOM 0 HG22 ILE A 18 -10.819 -3.931 3.016 1.00 1.27 H new ATOM 0 HG23 ILE A 18 -12.295 -4.666 2.346 1.00 1.27 H new ATOM 0 HD11 ILE A 18 -15.047 -1.791 1.719 1.00 1.47 H new ATOM 0 HD12 ILE A 18 -13.566 -0.875 2.086 1.00 1.47 H new ATOM 0 HD13 ILE A 18 -13.487 -2.312 1.038 1.00 1.47 H new ATOM 290 N THR A 19 -10.767 -3.227 5.634 1.00 0.82 N ATOM 291 CA THR A 19 -9.575 -3.660 6.263 1.00 0.94 C ATOM 292 C THR A 19 -9.854 -4.607 7.383 1.00 0.88 C ATOM 293 O THR A 19 -9.241 -5.646 7.500 1.00 0.93 O ATOM 294 CB THR A 19 -8.854 -2.444 6.668 1.00 1.16 C ATOM 295 OG1 THR A 19 -8.522 -1.835 5.805 1.00 1.38 O ATOM 296 CG2 THR A 19 -7.799 -2.609 7.183 1.00 1.59 C ATOM 0 H THR A 19 -10.844 -2.219 5.496 1.00 0.82 H new ATOM 0 HA THR A 19 -8.948 -4.240 5.586 1.00 0.94 H new ATOM 0 HB THR A 19 -9.599 -2.001 7.329 1.00 1.16 H new ATOM 0 HG1 THR A 19 -9.183 -1.134 5.626 1.00 1.38 H new ATOM 0 HG21 THR A 19 -7.363 -1.643 7.437 1.00 1.59 H new ATOM 0 HG22 THR A 19 -7.925 -3.200 8.090 1.00 1.59 H new ATOM 0 HG23 THR A 19 -7.137 -3.136 6.496 1.00 1.59 H new ATOM 304 N GLN A 20 -10.778 -4.215 8.177 1.00 0.88 N ATOM 305 CA GLN A 20 -11.145 -5.016 9.284 1.00 0.96 C ATOM 306 C GLN A 20 -11.577 -6.328 8.859 1.00 0.95 C ATOM 307 O GLN A 20 -11.601 -6.977 9.385 1.00 1.60 O ATOM 308 CB GLN A 20 -12.174 -4.351 10.059 1.00 1.21 C ATOM 309 CG GLN A 20 -12.123 -4.358 11.262 1.00 1.41 C ATOM 310 CD GLN A 20 -12.573 -4.377 11.979 1.00 2.04 C ATOM 311 OE1 GLN A 20 -12.859 -4.383 11.843 1.00 2.71 O ATOM 312 NE2 GLN A 20 -12.618 -4.386 12.746 1.00 2.52 N ATOM 0 H GLN A 20 -11.296 -3.342 8.082 1.00 0.88 H new ATOM 0 HA GLN A 20 -10.269 -5.153 9.918 1.00 0.96 H new ATOM 0 HB2 GLN A 20 -12.195 -3.308 9.742 1.00 1.21 H new ATOM 0 HB3 GLN A 20 -13.130 -4.790 9.773 1.00 1.21 H new ATOM 0 HG2 GLN A 20 -11.470 -5.216 11.422 1.00 1.41 H new ATOM 0 HG3 GLN A 20 -11.524 -3.464 11.434 1.00 1.41 H new ATOM 0 HE21 GLN A 20 -11.766 -4.370 13.307 1.00 2.52 H new ATOM 0 HE22 GLN A 20 -13.529 -4.414 13.203 1.00 2.52 H new ATOM 321 N ALA A 21 -11.909 -6.679 7.911 1.00 0.84 N ATOM 322 CA ALA A 21 -12.339 -7.901 7.409 1.00 0.86 C ATOM 323 C ALA A 21 -11.304 -8.518 6.621 1.00 0.84 C ATOM 324 O ALA A 21 -11.416 -9.308 6.249 1.00 1.43 O ATOM 325 CB ALA A 21 -13.545 -7.694 6.634 1.00 1.16 C ATOM 0 HA ALA A 21 -12.563 -8.579 8.232 1.00 0.86 H new ATOM 0 HB1 ALA A 21 -13.890 -8.648 6.236 1.00 1.16 H new ATOM 0 HB2 ALA A 21 -14.318 -7.266 7.272 1.00 1.16 H new ATOM 0 HB3 ALA A 21 -13.335 -7.012 5.810 1.00 1.16 H new ATOM 331 N ILE A 22 -10.320 -8.133 6.392 1.00 0.76 N ATOM 332 CA ILE A 22 -9.265 -8.638 5.655 1.00 0.84 C ATOM 333 C ILE A 22 -8.307 -9.266 6.448 1.00 0.63 C ATOM 334 O ILE A 22 -7.978 -10.296 6.328 1.00 0.97 O ATOM 335 CB ILE A 22 -8.681 -7.682 4.840 1.00 1.13 C ATOM 336 CG1 ILE A 22 -9.371 -7.376 3.776 1.00 1.48 C ATOM 337 CG2 ILE A 22 -7.471 -8.124 4.527 1.00 1.58 C ATOM 338 CD1 ILE A 22 -9.154 -6.604 3.084 1.00 1.81 C ATOM 0 HA ILE A 22 -9.701 -9.399 5.008 1.00 0.84 H new ATOM 0 HB ILE A 22 -8.636 -6.743 5.392 1.00 1.13 H new ATOM 0 HG12 ILE A 22 -9.419 -8.291 3.186 1.00 1.48 H new ATOM 0 HG13 ILE A 22 -10.381 -7.173 4.132 1.00 1.48 H new ATOM 0 HG21 ILE A 22 -6.974 -7.398 3.883 1.00 1.58 H new ATOM 0 HG22 ILE A 22 -6.887 -8.262 5.437 1.00 1.58 H new ATOM 0 HG23 ILE A 22 -7.556 -9.076 4.003 1.00 1.58 H new ATOM 0 HD11 ILE A 22 -9.912 -6.594 2.301 1.00 1.81 H new ATOM 0 HD12 ILE A 22 -9.152 -5.643 3.599 1.00 1.81 H new ATOM 0 HD13 ILE A 22 -8.175 -6.779 2.639 1.00 1.81 H new ATOM 350 N GLU A 23 -7.888 -8.618 7.241 1.00 0.79 N ATOM 351 CA GLU A 23 -6.974 -9.101 8.054 1.00 1.15 C ATOM 352 C GLU A 23 -7.470 -10.068 8.763 1.00 1.20 C ATOM 353 O GLU A 23 -6.854 -10.641 9.290 1.00 1.61 O ATOM 354 CB GLU A 23 -6.585 -8.187 8.807 1.00 1.70 C ATOM 355 CG GLU A 23 -5.451 -8.216 9.085 1.00 2.14 C ATOM 356 CD GLU A 23 -4.926 -7.728 9.321 1.00 2.70 C ATOM 357 OE1 GLU A 23 -4.726 -7.498 9.452 1.00 3.16 O ATOM 358 OE2 GLU A 23 -4.738 -7.596 9.364 1.00 3.32 O ATOM 0 H GLU A 23 -8.153 -7.647 7.406 1.00 0.79 H new ATOM 0 HA GLU A 23 -6.138 -9.489 7.472 1.00 1.15 H new ATOM 0 HB2 GLU A 23 -6.801 -7.230 8.331 1.00 1.70 H new ATOM 0 HB3 GLU A 23 -7.168 -8.224 9.727 1.00 1.70 H new ATOM 0 HG2 GLU A 23 -5.415 -8.991 9.851 1.00 2.14 H new ATOM 0 HG3 GLU A 23 -4.998 -8.635 8.186 1.00 2.14 H new ATOM 365 N TYR A 24 -8.578 -10.222 8.754 1.00 1.22 N ATOM 366 CA TYR A 24 -9.163 -11.110 9.389 1.00 1.63 C ATOM 367 C TYR A 24 -8.864 -12.273 8.872 1.00 1.81 C ATOM 368 O TYR A 24 -8.676 -13.137 9.470 1.00 2.24 O ATOM 369 CB TYR A 24 -10.517 -10.757 9.313 1.00 1.74 C ATOM 370 CG TYR A 24 -11.218 -10.765 10.273 1.00 2.37 C ATOM 371 CD1 TYR A 24 -11.605 -11.055 10.928 1.00 2.75 C ATOM 372 CD2 TYR A 24 -11.463 -10.483 10.485 1.00 3.07 C ATOM 373 CE1 TYR A 24 -12.265 -11.063 11.831 1.00 3.41 C ATOM 374 CE2 TYR A 24 -12.122 -10.491 11.388 1.00 3.80 C ATOM 375 CZ TYR A 24 -12.490 -10.781 12.017 1.00 3.79 C ATOM 376 OH TYR A 24 -13.113 -10.789 12.870 1.00 4.52 O ATOM 0 H TYR A 24 -9.210 -9.633 8.212 1.00 1.22 H new ATOM 0 HA TYR A 24 -8.874 -11.196 10.437 1.00 1.63 H new ATOM 0 HB2 TYR A 24 -10.558 -9.749 8.900 1.00 1.74 H new ATOM 0 HB3 TYR A 24 -10.976 -11.421 8.581 1.00 1.74 H new ATOM 0 HD1 TYR A 24 -11.268 -12.081 10.920 1.00 2.75 H new ATOM 0 HD2 TYR A 24 -11.435 -9.507 10.023 1.00 3.07 H new ATOM 0 HE1 TYR A 24 -12.314 -12.029 12.311 1.00 3.41 H new ATOM 0 HE2 TYR A 24 -12.462 -9.466 11.404 1.00 3.80 H new ATOM 386 N ASN A 25 -8.830 -12.259 7.764 1.00 1.67 N ATOM 387 CA ASN A 25 -8.557 -13.302 7.159 1.00 2.13 C ATOM 388 C ASN A 25 -7.544 -13.143 6.293 1.00 2.10 C ATOM 389 O ASN A 25 -7.765 -13.092 5.299 1.00 2.36 O ATOM 390 CB ASN A 25 -9.661 -13.584 6.518 1.00 2.56 C ATOM 391 CG ASN A 25 -10.273 -14.464 6.984 1.00 3.13 C ATOM 392 OD1 ASN A 25 -10.338 -15.065 6.669 1.00 3.59 O ATOM 393 ND2 ASN A 25 -10.718 -14.505 7.751 1.00 3.41 N ATOM 0 H ASN A 25 -9.008 -11.443 7.179 1.00 1.67 H new ATOM 0 HA ASN A 25 -8.230 -14.088 7.840 1.00 2.13 H new ATOM 0 HB2 ASN A 25 -10.289 -12.694 6.490 1.00 2.56 H new ATOM 0 HB3 ASN A 25 -9.415 -13.833 5.486 1.00 2.56 H new ATOM 0 HD21 ASN A 25 -11.207 -15.361 8.012 1.00 3.41 H new ATOM 0 HD22 ASN A 25 -10.740 -13.696 8.372 1.00 3.41 H new ATOM 400 N LEU A 26 -6.454 -13.069 6.703 1.00 2.01 N ATOM 401 CA LEU A 26 -5.406 -12.917 5.978 1.00 2.15 C ATOM 402 C LEU A 26 -4.375 -13.815 6.261 1.00 2.53 C ATOM 403 O LEU A 26 -4.040 -14.506 5.598 1.00 2.99 O ATOM 404 CB LEU A 26 -5.030 -11.742 6.019 1.00 1.83 C ATOM 405 CG LEU A 26 -4.046 -11.453 5.275 1.00 2.14 C ATOM 406 CD1 LEU A 26 -4.071 -10.795 4.540 1.00 2.61 C ATOM 407 CD2 LEU A 26 -3.317 -11.196 5.671 1.00 2.54 C ATOM 0 H LEU A 26 -6.242 -13.121 7.699 1.00 2.01 H new ATOM 0 HA LEU A 26 -5.695 -13.160 4.956 1.00 2.15 H new ATOM 0 HB2 LEU A 26 -5.869 -11.102 5.746 1.00 1.83 H new ATOM 0 HB3 LEU A 26 -4.767 -11.500 7.049 1.00 1.83 H new ATOM 0 HG LEU A 26 -4.097 -12.462 4.865 1.00 2.14 H new ATOM 0 HD11 LEU A 26 -3.091 -10.742 4.065 1.00 2.61 H new ATOM 0 HD12 LEU A 26 -4.815 -11.100 3.804 1.00 2.61 H new ATOM 0 HD13 LEU A 26 -4.335 -9.815 4.938 1.00 2.61 H new ATOM 0 HD21 LEU A 26 -2.554 -10.980 4.924 1.00 2.54 H new ATOM 0 HD22 LEU A 26 -3.518 -10.298 6.255 1.00 2.54 H new ATOM 0 HD23 LEU A 26 -2.963 -11.987 6.332 1.00 2.54 H new ATOM 419 N LYS A 27 -3.901 -13.774 7.246 1.00 2.46 N ATOM 420 CA LYS A 27 -2.915 -14.575 7.625 1.00 2.87 C ATOM 421 C LYS A 27 -3.293 -15.174 8.672 1.00 2.96 C ATOM 422 O LYS A 27 -2.791 -15.059 9.533 1.00 3.13 O ATOM 423 CB LYS A 27 -1.744 -14.034 7.723 1.00 3.01 C ATOM 424 CG LYS A 27 -0.816 -14.441 7.899 1.00 3.38 C ATOM 425 CD LYS A 27 0.157 -14.119 8.112 1.00 3.76 C ATOM 426 CE LYS A 27 0.756 -14.501 8.606 1.00 4.35 C ATOM 427 NZ LYS A 27 1.592 -14.323 8.737 1.00 4.83 N ATOM 0 HA LYS A 27 -2.736 -15.289 6.821 1.00 2.87 H new ATOM 0 HB2 LYS A 27 -1.623 -13.492 6.785 1.00 3.01 H new ATOM 0 HB3 LYS A 27 -1.861 -13.289 8.510 1.00 3.01 H new ATOM 0 HG2 LYS A 27 -1.018 -15.121 8.727 1.00 3.38 H new ATOM 0 HG3 LYS A 27 -0.664 -15.056 7.012 1.00 3.38 H new ATOM 0 HD2 LYS A 27 0.632 -13.996 7.139 1.00 3.76 H new ATOM 0 HD3 LYS A 27 0.037 -13.122 8.536 1.00 3.76 H new ATOM 0 HE2 LYS A 27 0.322 -14.489 9.606 1.00 4.35 H new ATOM 0 HE3 LYS A 27 0.755 -15.538 8.270 1.00 4.35 H new ATOM 0 HZ1 LYS A 27 2.009 -15.050 9.353 1.00 4.83 H new ATOM 0 HZ2 LYS A 27 2.092 -14.313 7.825 1.00 4.83 H new ATOM 0 HZ3 LYS A 27 1.682 -13.392 9.191 1.00 4.83 H new ATOM 441 N ARG A 28 -4.176 -15.801 8.564 1.00 3.05 N ATOM 442 CA ARG A 28 -4.627 -16.418 9.492 1.00 3.31 C ATOM 443 C ARG A 28 -4.411 -17.588 9.373 1.00 3.86 C ATOM 444 O ARG A 28 -4.232 -17.860 8.512 1.00 4.11 O ATOM 445 CB ARG A 28 -5.938 -16.161 9.656 1.00 3.23 C ATOM 446 CG ARG A 28 -6.243 -16.038 10.401 1.00 3.38 C ATOM 447 CD ARG A 28 -7.264 -16.203 10.676 1.00 3.75 C ATOM 448 NE ARG A 28 -7.675 -16.471 11.188 1.00 4.19 N ATOM 449 CZ ARG A 28 -8.122 -16.630 11.394 1.00 4.92 C ATOM 450 NH1 ARG A 28 -8.218 -16.549 11.132 1.00 5.33 N ATOM 451 NH2 ARG A 28 -8.473 -16.869 11.861 1.00 5.65 N ATOM 0 HA ARG A 28 -4.121 -16.086 10.399 1.00 3.31 H new ATOM 0 HB2 ARG A 28 -6.170 -15.277 9.063 1.00 3.23 H new ATOM 0 HB3 ARG A 28 -6.487 -16.993 9.216 1.00 3.23 H new ATOM 0 HG2 ARG A 28 -5.647 -16.652 11.076 1.00 3.38 H new ATOM 0 HG3 ARG A 28 -6.030 -14.997 10.645 1.00 3.38 H new ATOM 0 HD2 ARG A 28 -7.665 -15.193 10.596 1.00 3.75 H new ATOM 0 HD3 ARG A 28 -7.624 -16.758 9.810 1.00 3.75 H new ATOM 0 HE ARG A 28 -7.010 -16.636 11.944 1.00 4.19 H new ATOM 0 HH11 ARG A 28 -7.566 -16.172 10.444 1.00 5.33 H new ATOM 0 HH12 ARG A 28 -9.207 -16.642 10.900 1.00 5.33 H new ATOM 0 HH21 ARG A 28 -8.038 -17.121 12.748 1.00 5.65 H new ATOM 0 HH22 ARG A 28 -9.475 -17.003 11.728 1.00 5.65 H new ATOM 465 N THR A 29 -4.436 -18.249 10.249 1.00 4.19 N ATOM 466 CA THR A 29 -4.246 -19.384 10.253 1.00 4.80 C ATOM 467 C THR A 29 -4.339 -19.712 10.246 1.00 5.51 C ATOM 468 O THR A 29 -4.379 -19.971 10.393 1.00 6.06 O ATOM 469 CB THR A 29 -3.988 -19.822 10.409 1.00 5.14 C ATOM 470 OG1 THR A 29 -4.342 -20.144 10.651 1.00 5.14 O ATOM 471 CG2 THR A 29 -3.802 -20.101 10.889 1.00 5.84 C ATOM 0 HA THR A 29 -4.307 -18.353 9.905 1.00 4.80 H new ATOM 0 HB THR A 29 -3.297 -19.611 9.593 1.00 5.14 H new ATOM 0 HG21 THR A 29 -3.295 -21.022 10.601 1.00 5.84 H new ATOM 0 HG22 THR A 29 -3.110 -19.461 11.436 1.00 5.84 H new ATOM 0 HG23 THR A 29 -4.655 -20.340 11.524 1.00 5.84 H new ATOM 479 N PRO A 30 -4.370 -19.691 10.068 1.00 5.91 N ATOM 480 CA PRO A 30 -4.457 -19.983 10.040 1.00 6.93 C ATOM 481 C PRO A 30 -4.290 -21.184 10.307 1.00 7.42 C ATOM 482 O PRO A 30 -3.882 -21.911 10.433 1.00 7.13 O ATOM 483 CB PRO A 30 -4.532 -19.536 9.764 1.00 7.42 C ATOM 484 CG PRO A 30 -4.419 -19.333 9.701 1.00 6.81 C ATOM 485 CD PRO A 30 -4.324 -19.389 9.890 1.00 5.81 C ATOM 0 HA PRO A 30 -4.793 -20.987 10.299 1.00 6.93 H new ATOM 0 HB2 PRO A 30 -4.824 -19.931 8.791 1.00 7.42 H new ATOM 0 HB3 PRO A 30 -5.435 -19.143 10.232 1.00 7.42 H new ATOM 0 HG2 PRO A 30 -3.808 -19.348 8.799 1.00 6.81 H new ATOM 0 HG3 PRO A 30 -5.001 -18.412 9.676 1.00 6.81 H new ATOM 0 HD2 PRO A 30 -3.251 -19.318 9.709 1.00 5.81 H new ATOM 0 HD3 PRO A 30 -4.582 -18.596 10.592 1.00 5.81 H new ATOM 493 N ARG A 31 -4.614 -21.355 10.385 1.00 8.27 N ATOM 494 CA ARG A 31 -4.506 -22.456 10.634 1.00 8.91 C ATOM 495 C ARG A 31 -4.794 -22.614 10.440 1.00 9.92 C ATOM 496 O ARG A 31 -5.055 -22.087 10.279 1.00 10.53 O ATOM 497 CB ARG A 31 -4.485 -22.660 11.013 1.00 9.30 C ATOM 498 CG ARG A 31 -4.228 -23.287 11.198 1.00 9.22 C ATOM 499 CD ARG A 31 -4.170 -23.513 11.267 1.00 9.75 C ATOM 500 NE ARG A 31 -4.068 -23.812 11.306 1.00 9.81 N ATOM 501 CZ ARG A 31 -3.984 -24.119 11.408 1.00 10.35 C ATOM 502 NH1 ARG A 31 -3.989 -24.171 11.482 1.00 10.81 N ATOM 503 NH2 ARG A 31 -3.895 -24.376 11.436 1.00 10.63 N ATOM 0 HA ARG A 31 -3.440 -22.567 10.433 1.00 8.91 H new ATOM 0 HB2 ARG A 31 -3.957 -21.959 11.660 1.00 9.30 H new ATOM 0 HB3 ARG A 31 -5.520 -22.690 11.353 1.00 9.30 H new ATOM 0 HG2 ARG A 31 -3.667 -23.380 10.268 1.00 9.22 H new ATOM 0 HG3 ARG A 31 -3.556 -22.843 11.932 1.00 9.22 H new ATOM 0 HD2 ARG A 31 -3.722 -23.176 12.202 1.00 9.75 H new ATOM 0 HD3 ARG A 31 -5.205 -23.775 11.485 1.00 9.75 H new ATOM 0 HE ARG A 31 -3.709 -23.920 10.357 1.00 9.81 H new ATOM 0 HH11 ARG A 31 -4.418 -23.807 12.333 1.00 10.81 H new ATOM 0 HH22 ARG A 31 -4.001 -24.858 12.329 1.00 10.63 H new ATOM 517 N ARG A 32 -4.738 -23.342 10.460 1.00 10.21 N ATOM 518 CA ARG A 32 -4.990 -23.576 10.288 1.00 11.27 C ATOM 519 C ARG A 32 -4.924 -24.523 10.597 1.00 11.97 C ATOM 520 O ARG A 32 -4.979 -24.602 10.744 1.00 12.32 O ATOM 521 CB ARG A 32 -4.973 -23.659 10.045 1.00 11.31 C ATOM 522 CG ARG A 32 -4.925 -23.274 9.815 1.00 11.79 C ATOM 523 CD ARG A 32 -4.859 -23.533 9.759 1.00 12.21 C ATOM 524 NE ARG A 32 -4.627 -23.374 9.589 1.00 12.54 N ATOM 525 CZ ARG A 32 -4.585 -23.277 9.267 1.00 12.87 C ATOM 526 NH1 ARG A 32 -4.758 -23.321 9.078 1.00 12.91 N ATOM 527 NH2 ARG A 32 -4.369 -23.135 9.134 1.00 13.32 N ATOM 0 HA ARG A 32 -5.811 -22.886 10.483 1.00 11.27 H new ATOM 0 HB2 ARG A 32 -4.123 -24.327 9.902 1.00 11.31 H new ATOM 0 HB3 ARG A 32 -5.864 -24.207 9.739 1.00 11.31 H new ATOM 0 HG2 ARG A 32 -5.759 -22.758 9.340 1.00 11.79 H new ATOM 0 HG3 ARG A 32 -4.186 -22.515 10.074 1.00 11.79 H new ATOM 0 HD2 ARG A 32 -4.529 -24.154 10.592 1.00 12.21 H new ATOM 0 HD3 ARG A 32 -5.580 -24.119 9.190 1.00 12.21 H new ATOM 0 HE ARG A 32 -3.837 -23.106 10.176 1.00 12.54 H new ATOM 0 HH11 ARG A 32 -5.627 -23.813 9.286 1.00 12.91 H new ATOM 0 HH12 ARG A 32 -4.568 -23.001 8.128 1.00 12.91 H new ATOM 0 HH22 ARG A 32 -4.430 -22.933 8.136 1.00 13.32 H new TER 541 ARG A 32 END