USER MOD reduce.3.24.130724 H: found=0, std=0, add=689, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 697 hydrogens (0 hets) HEADER LIGASE 11-MAY-01 1IMO TITLE NMR STRUCTURE OF HUMAN DNA LIGASE IIIALPHA BRCT DOMAIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA LIGASE III; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: BRCT DOMAIN; COMPND 5 SYNONYM: POLYDEOXYRIBONUCLEOTIDE SYNTHASE [ATP]; COMPND 6 EC: 6.5.1.1; COMPND 7 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; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: BL21(DE3) KEYWDS PARALLEL BETA SHEET, LIGASE EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR V.V.KRISHNAN,K.H.THORNTON,M.P.THELEN,M.COSMAN REVDAT 4 24-FEB-09 1IMO 1 VERSN REVDAT 3 01-APR-03 1IMO 1 JRNL REVDAT 2 09-NOV-01 1IMO 1 JRNL REVDAT 1 25-MAY-01 1IMO 0 JRNL AUTH V.V.KRISHNAN,K.H.THORNTON,M.P.THELEN,M.COSMAN JRNL TITL SOLUTION STRUCTURE AND BACKBONE DYNAMICS OF THE JRNL TITL 2 HUMAN DNA LIGASE IIIALPHA BRCT DOMAIN JRNL REF BIOCHEMISTRY V. 40 13158 2001 JRNL REFN ISSN 0006-2960 JRNL PMID 11683624 JRNL DOI 10.1021/BI010979G REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.COSMAN,V.V.KRISHNAN,K.H.THORNTON,M.P.THELEN REMARK 1 TITL EXPRESSION, PURIFICATION, AND BIOPHYSICAL REMARK 1 TITL 2 CHARACTERIZATION OF THE BRCT DOMAIN OF HUMAN DNA REMARK 1 TITL 3 LIGASE III ALPHA REMARK 1 REF PROTEIN EXPR.PURIF. V. 21 401 2001 REMARK 1 REFN ISSN 1046-5928 REMARK 1 DOI 10.1006/PREP.2001.1391 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYANA 1.5 REMARK 3 AUTHORS : WUTHRICH ET AL. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL REMARK 3 OF 1072 RESTRAINTS, 979 NOE-DERIVED DISTANCE CONSTRAINTS, 25 REMARK 3 DIHEDRAL ANGLE RESTRAINTS, 54 H BOND RESTRAINTS FROM HYDROGEN REMARK 3 BONDS REMARK 4 REMARK 4 1IMO COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-MAY-01. REMARK 100 THE RCSB ID CODE IS RCSB013413. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 288 REMARK 210 PH : 6.6 REMARK 210 IONIC STRENGTH : 0.4-1.0 MM REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 50 MM NAH2PO4, 150 MM NACL, REMARK 210 25 MM D10-DTTT REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY, 3D_ REMARK 210 13C-SEPARATED_NOESY, 2D NOESY, REMARK 210 HNHA, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX 2.3, DYANA 1.5 REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING, TORSION ANGLE REMARK 210 DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 299 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURE WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS,STRUCTURE REMARK 210 WITH THE LOWEST ENERGY, TARGET REMARK 210 FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 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 CG2 ILE A 850 N ILE A 913 1.52 REMARK 500 O ARG A 855 N HIS A 890 1.52 REMARK 500 CG ARG A 855 CG2 THR A 889 1.71 REMARK 500 CG2 ILE A 850 C CYS A 912 1.74 REMARK 500 CG ARG A 855 CB THR A 889 1.75 REMARK 500 O MET A 885 N ALA A 888 1.77 REMARK 500 CD ARG A 855 CB THR A 889 1.81 REMARK 500 CG2 ILE A 850 CA ILE A 913 1.98 REMARK 500 OH TYR A 871 CD1 ILE A 913 2.00 REMARK 500 O MET A 885 N SER A 887 2.01 REMARK 500 NE ARG A 855 CB THR A 889 2.01 REMARK 500 O GLN A 881 N ASP A 884 2.03 REMARK 500 O ARG A 895 N ASN A 898 2.09 REMARK 500 O SER A 894 NZ LYS A 897 2.11 REMARK 500 O ARG A 855 CA HIS A 890 2.12 REMARK 500 CD1 ILE A 850 CA ILE A 913 2.12 REMARK 500 CG2 ILE A 850 O CYS A 912 2.18 REMARK 500 CB ARG A 855 CG2 THR A 889 2.19 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 GLY A 835 N GLY A 835 CA -0.891 REMARK 500 GLY A 835 CA GLY A 835 C -0.226 REMARK 500 GLY A 835 C GLY A 835 O -0.593 REMARK 500 SER A 836 N SER A 836 CA -0.219 REMARK 500 SER A 836 CA SER A 836 CB -0.218 REMARK 500 SER A 836 CB SER A 836 OG -0.813 REMARK 500 GLY A 835 C SER A 836 N -0.464 REMARK 500 ASP A 838 CB ASP A 838 CG -0.880 REMARK 500 ASP A 838 CG ASP A 838 OD1 -0.925 REMARK 500 ASP A 838 CG ASP A 838 OD2 -0.912 REMARK 500 GLU A 839 CG GLU A 839 CD -0.173 REMARK 500 GLU A 839 CD GLU A 839 OE1 -0.714 REMARK 500 GLU A 839 CD GLU A 839 OE2 -0.720 REMARK 500 THR A 840 CB THR A 840 OG1 -0.394 REMARK 500 THR A 840 CB THR A 840 CG2 -0.344 REMARK 500 LEU A 841 CB LEU A 841 CG -0.291 REMARK 500 LEU A 841 CG LEU A 841 CD1 -0.563 REMARK 500 LEU A 841 CG LEU A 841 CD2 -0.509 REMARK 500 CYS A 842 CB CYS A 842 SG -0.454 REMARK 500 GLN A 843 CD GLN A 843 OE1 -0.361 REMARK 500 GLN A 843 CD GLN A 843 NE2 -0.358 REMARK 500 THR A 844 C THR A 844 O -0.529 REMARK 500 LYS A 845 CG LYS A 845 CD -0.457 REMARK 500 LYS A 845 CD LYS A 845 CE -0.162 REMARK 500 LYS A 845 CE LYS A 845 NZ -0.269 REMARK 500 THR A 844 C LYS A 845 N -0.246 REMARK 500 VAL A 846 CB VAL A 846 CG1 -0.341 REMARK 500 VAL A 846 CB VAL A 846 CG2 -0.466 REMARK 500 VAL A 846 C VAL A 846 O -0.697 REMARK 500 LEU A 847 C LEU A 847 O -0.795 REMARK 500 VAL A 846 C LEU A 847 N -0.510 REMARK 500 LEU A 847 C LEU A 848 N -0.546 REMARK 500 ASP A 849 CB ASP A 849 CG -0.618 REMARK 500 ASP A 849 CG ASP A 849 OD1 -0.950 REMARK 500 ASP A 849 CG ASP A 849 OD2 -0.780 REMARK 500 PHE A 851 CG PHE A 851 CD2 -0.542 REMARK 500 PHE A 851 CG PHE A 851 CD1 -0.541 REMARK 500 PHE A 851 CE1 PHE A 851 CZ -0.528 REMARK 500 PHE A 851 CZ PHE A 851 CE2 -0.526 REMARK 500 THR A 852 CB THR A 852 OG1 -0.149 REMARK 500 GLY A 853 C GLY A 853 O -0.112 REMARK 500 ARG A 855 CB ARG A 855 CG -0.374 REMARK 500 ARG A 855 CG ARG A 855 CD -0.165 REMARK 500 ARG A 855 CD ARG A 855 NE -0.282 REMARK 500 ARG A 855 NE ARG A 855 CZ -0.287 REMARK 500 ARG A 855 CZ ARG A 855 NH1 -0.760 REMARK 500 ARG A 855 CZ ARG A 855 NH2 -0.266 REMARK 500 LEU A 856 CG LEU A 856 CD2 -0.351 REMARK 500 TYR A 857 CG TYR A 857 CD2 -0.653 REMARK 500 TYR A 857 CG TYR A 857 CD1 -0.645 REMARK 500 REMARK 500 THIS ENTRY HAS 143 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 GLY A 835 N - CA - C ANGL. DEV. = 26.7 DEGREES REMARK 500 SER A 836 CA - CB - OG ANGL. DEV. = 20.4 DEGREES REMARK 500 GLY A 835 CA - C - N ANGL. DEV. = 22.0 DEGREES REMARK 500 GLY A 835 O - C - N ANGL. DEV. = -29.7 DEGREES REMARK 500 SER A 836 C - N - CA ANGL. DEV. = 20.4 DEGREES REMARK 500 ASP A 838 CA - CB - CG ANGL. DEV. = 35.9 DEGREES REMARK 500 ASP A 838 OD1 - CG - OD2 ANGL. DEV. = -34.7 DEGREES REMARK 500 ASP A 838 CB - CG - OD1 ANGL. DEV. = 16.4 DEGREES REMARK 500 ASP A 838 CB - CG - OD2 ANGL. DEV. = 18.4 DEGREES REMARK 500 GLU A 839 OE1 - CD - OE2 ANGL. DEV. = -82.1 DEGREES REMARK 500 GLU A 839 CG - CD - OE1 ANGL. DEV. = 41.3 DEGREES REMARK 500 GLU A 839 CG - CD - OE2 ANGL. DEV. = 40.9 DEGREES REMARK 500 THR A 840 CA - CB - CG2 ANGL. DEV. = 8.8 DEGREES REMARK 500 LEU A 841 CB - CG - CD1 ANGL. DEV. = 10.8 DEGREES REMARK 500 LEU A 841 CB - CG - CD2 ANGL. DEV. = -15.7 DEGREES REMARK 500 GLN A 843 OE1 - CD - NE2 ANGL. DEV. = -23.9 DEGREES REMARK 500 LYS A 845 CB - CG - CD ANGL. DEV. = 24.5 DEGREES REMARK 500 LYS A 845 CG - CD - CE ANGL. DEV. = 34.2 DEGREES REMARK 500 THR A 844 CA - C - N ANGL. DEV. = 23.4 DEGREES REMARK 500 THR A 844 O - C - N ANGL. DEV. = -21.9 DEGREES REMARK 500 LYS A 845 C - N - CA ANGL. DEV. = 22.1 DEGREES REMARK 500 VAL A 846 CG1 - CB - CG2 ANGL. DEV. = -12.3 DEGREES REMARK 500 VAL A 846 CA - CB - CG1 ANGL. DEV. = 13.6 DEGREES REMARK 500 VAL A 846 CA - C - O ANGL. DEV. = 28.6 DEGREES REMARK 500 LEU A 847 CA - C - O ANGL. DEV. = 56.9 DEGREES REMARK 500 VAL A 846 CA - C - N ANGL. DEV. = 40.6 DEGREES REMARK 500 VAL A 846 O - C - N ANGL. DEV. = -69.1 DEGREES REMARK 500 LEU A 847 C - N - CA ANGL. DEV. = 37.5 DEGREES REMARK 500 LEU A 847 CA - C - N ANGL. DEV. = 60.9 DEGREES REMARK 500 LEU A 847 O - C - N ANGL. DEV. = -117.8 DEGREES REMARK 500 LEU A 848 C - N - CA ANGL. DEV. = 56.5 DEGREES REMARK 500 ASP A 849 CA - CB - CG ANGL. DEV. = 14.2 DEGREES REMARK 500 ASP A 849 OD1 - CG - OD2 ANGL. DEV. = -62.0 DEGREES REMARK 500 ASP A 849 CB - CG - OD1 ANGL. DEV. = 23.5 DEGREES REMARK 500 ASP A 849 CB - CG - OD2 ANGL. DEV. = 38.6 DEGREES REMARK 500 PHE A 851 CB - CG - CD2 ANGL. DEV. = 25.2 DEGREES REMARK 500 PHE A 851 CD1 - CG - CD2 ANGL. DEV. = -50.6 DEGREES REMARK 500 PHE A 851 CB - CG - CD1 ANGL. DEV. = 25.5 DEGREES REMARK 500 PHE A 851 CG - CD1 - CE1 ANGL. DEV. = 25.5 DEGREES REMARK 500 PHE A 851 CG - CD2 - CE2 ANGL. DEV. = 25.2 DEGREES REMARK 500 PHE A 851 CD1 - CE1 - CZ ANGL. DEV. = 25.9 DEGREES REMARK 500 PHE A 851 CE1 - CZ - CE2 ANGL. DEV. = -52.3 DEGREES REMARK 500 PHE A 851 CZ - CE2 - CD2 ANGL. DEV. = 26.2 DEGREES REMARK 500 ARG A 855 CA - CB - CG ANGL. DEV. = 14.6 DEGREES REMARK 500 ARG A 855 CD - NE - CZ ANGL. DEV. = 26.7 DEGREES REMARK 500 ARG A 855 NH1 - CZ - NH2 ANGL. DEV. = -11.7 DEGREES REMARK 500 ARG A 855 NE - CZ - NH1 ANGL. DEV. = -16.7 DEGREES REMARK 500 ARG A 855 NE - CZ - NH2 ANGL. DEV. = 28.4 DEGREES REMARK 500 LEU A 856 CB - CG - CD1 ANGL. DEV. = 11.3 DEGREES REMARK 500 TYR A 857 CB - CG - CD2 ANGL. DEV. = 39.8 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 170 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 THR A 840 -61.91 -99.19 REMARK 500 CYS A 842 -9.19 -55.15 REMARK 500 GLN A 843 61.16 -108.92 REMARK 500 THR A 844 -51.24 61.13 REMARK 500 LYS A 845 -5.78 -172.03 REMARK 500 VAL A 846 -126.64 37.61 REMARK 500 LEU A 847 -142.52 117.35 REMARK 500 LEU A 848 173.43 128.00 REMARK 500 ILE A 850 -92.05 -76.78 REMARK 500 PHE A 851 28.32 -59.66 REMARK 500 THR A 852 107.09 -36.84 REMARK 500 SER A 866 -67.81 -28.31 REMARK 500 ARG A 869 -85.68 -66.33 REMARK 500 PHE A 872 -90.92 -45.55 REMARK 500 VAL A 873 -35.65 -31.54 REMARK 500 ASP A 876 11.12 146.74 REMARK 500 GLU A 882 -69.38 -26.60 REMARK 500 PHE A 883 14.81 -66.20 REMARK 500 MET A 885 -39.18 -146.71 REMARK 500 THR A 886 -52.04 -5.24 REMARK 500 ALA A 888 -177.01 -46.56 REMARK 500 THR A 889 -42.01 -133.44 REMARK 500 SER A 894 172.15 85.60 REMARK 500 ARG A 895 -32.31 -141.99 REMARK 500 ASP A 896 -77.99 -13.47 REMARK 500 LYS A 897 -34.13 -31.38 REMARK 500 REMARK 500 REMARK: NULL DBREF 1IMO A 835 922 UNP P49916 DNL3_HUMAN 835 922 SEQADV 1IMO GLY A 835 UNP P49916 LYS 835 CLONING ARTIFACT SEQADV 1IMO SER A 836 UNP P49916 ALA 836 CLONING ARTIFACT SEQRES 1 A 88 GLY SER ALA ASP GLU THR LEU CYS GLN THR LYS VAL LEU SEQRES 2 A 88 LEU ASP ILE PHE THR GLY VAL ARG LEU TYR LEU PRO PRO SEQRES 3 A 88 SER THR PRO ASP PHE SER ARG LEU ARG ARG TYR PHE VAL SEQRES 4 A 88 ALA PHE ASP GLY ASP LEU VAL GLN GLU PHE ASP MET THR SEQRES 5 A 88 SER ALA THR HIS VAL LEU GLY SER ARG ASP LYS ASN PRO SEQRES 6 A 88 ALA ALA GLN GLN VAL SER PRO GLU TRP ILE TRP ALA CYS SEQRES 7 A 88 ILE ARG LYS ARG ARG LEU VAL ALA PRO CYS HELIX 1 1 SER A 836 LEU A 841 1 6 HELIX 2 2 ASP A 864 ASP A 876 1 13 HELIX 3 3 SER A 905 ARG A 916 1 12 SHEET 1 A 2 VAL A 891 LEU A 892 0 SHEET 2 A 2 GLN A 903 VAL A 904 1 N VAL A 904 O VAL A 891 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 890 HIS H : A 890 HIS N : A 855 ARG O :(H bumps) USER MOD NoAdj-H: A 894 SER H : A 894 SER N : A 893 GLY C :(H bumps) USER MOD Single : A 836 SER OG : rot 44:sc= -35! USER MOD Single : A 842 CYS SG : rot -23:sc= 0.735 USER MOD Single : A 843 GLN : amide:sc= -0.0171 K(o=-0.017,f=-0.65) USER MOD Single : A 844 THR OG1 : rot 180:sc= 0 USER MOD Single : A 845 LYS NZ :NH3+ 165:sc= -2.47! (180deg=-2.82!) USER MOD Single : A 852 THR OG1 : rot -170:sc= 0 USER MOD Single : A 857 TYR OH : rot 180:sc= -0.11 USER MOD Single : A 861 SER OG : rot 180:sc= 0 USER MOD Single : A 862 THR OG1 : rot -100:sc= -1.33! USER MOD Single : A 866 SER OG : rot 180:sc= 0 USER MOD Single : A 871 TYR OH : rot -63:sc= -19! USER MOD Single : A 881 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 885 MET CE :methyl 130:sc= -15.7! (180deg=-23.7!) USER MOD Single : A 886 THR OG1 : rot 180:sc= -0.472 USER MOD Single : A 887 SER OG : rot 180:sc= 0 USER MOD Single : A 889 THR OG1 : rot -145:sc= -2.79! USER MOD Single : A 890 HIS : no HD1:sc= -16! C(o=-16!,f=-18!) USER MOD Single : A 894 SER OG : rot 180:sc= 0 USER MOD Single : A 897 LYS NZ :NH3+ 154:sc= -16.2! (180deg=-19.4!) USER MOD Single : A 898 ASN : amide:sc= -18.3! C(o=-18!,f=-23!) USER MOD Single : A 902 GLN :FLIP amide:sc= -0.87! C(o=-2.1!,f=-0.87!) USER MOD Single : A 903 GLN :FLIP amide:sc= -11! C(o=-14!,f=-11!) USER MOD Single : A 905 SER OG : rot -175:sc= -41.2! USER MOD Single : A 912 CYS SG : rot 173:sc= -7.56! USER MOD Single : A 915 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 835 -10.996 -3.033 11.644 1.00 2.99 N ATOM 2 CA GLY A 835 -11.141 -3.125 11.106 1.00 2.56 C ATOM 3 C GLY A 835 -11.511 -2.470 10.061 1.00 2.00 C ATOM 4 O GLY A 835 -12.106 -2.373 9.850 1.00 2.49 O ATOM 0 HA2 GLY A 835 -10.274 -3.670 10.732 1.00 2.56 H new ATOM 0 HA3 GLY A 835 -11.950 -3.848 11.214 1.00 2.56 H new ATOM 8 N SER A 836 -11.156 -2.018 9.405 1.00 1.47 N ATOM 9 CA SER A 836 -11.451 -1.375 8.387 1.00 1.01 C ATOM 10 C SER A 836 -11.446 -2.220 7.138 1.00 0.93 C ATOM 11 O SER A 836 -12.354 -2.256 6.440 1.00 1.14 O ATOM 12 CB SER A 836 -10.617 -0.370 8.339 1.00 1.13 C ATOM 13 OG SER A 836 -10.538 0.105 8.706 1.00 1.76 O ATOM 0 HA SER A 836 -12.478 -1.013 8.438 1.00 1.01 H new ATOM 0 HB2 SER A 836 -9.635 -0.841 8.300 1.00 1.13 H new ATOM 0 HB3 SER A 836 -10.796 0.077 7.361 1.00 1.13 H new ATOM 0 HG SER A 836 -10.555 -0.196 9.639 1.00 1.76 H new ATOM 19 N ALA A 837 -10.420 -2.902 6.859 1.00 0.82 N ATOM 20 CA ALA A 837 -10.302 -3.741 5.698 1.00 0.75 C ATOM 21 C ALA A 837 -11.633 -4.399 5.400 1.00 0.75 C ATOM 22 O ALA A 837 -12.219 -4.183 4.364 1.00 0.70 O ATOM 23 CB ALA A 837 -9.230 -4.779 5.940 1.00 0.81 C ATOM 0 H ALA A 837 -9.586 -2.908 7.446 1.00 0.82 H new ATOM 0 HA ALA A 837 -10.020 -3.139 4.834 1.00 0.75 H new ATOM 0 HB1 ALA A 837 -9.137 -5.418 5.062 1.00 0.81 H new ATOM 0 HB2 ALA A 837 -8.279 -4.282 6.130 1.00 0.81 H new ATOM 0 HB3 ALA A 837 -9.500 -5.387 6.804 1.00 0.81 H new ATOM 29 N ASP A 838 -12.108 -5.204 6.311 1.00 0.88 N ATOM 30 CA ASP A 838 -13.364 -5.889 6.141 1.00 0.95 C ATOM 31 C ASP A 838 -14.434 -4.906 5.737 1.00 0.96 C ATOM 32 O ASP A 838 -15.354 -5.244 5.061 1.00 1.09 O ATOM 33 CB ASP A 838 -13.741 -6.586 7.431 1.00 1.05 C ATOM 34 CG ASP A 838 -13.588 -6.982 7.900 1.00 2.03 C ATOM 35 OD1 ASP A 838 -13.330 -7.018 8.093 1.00 2.74 O ATOM 36 OD2 ASP A 838 -13.732 -7.242 8.058 1.00 2.71 O ATOM 0 H ASP A 838 -11.636 -5.405 7.193 1.00 0.88 H new ATOM 0 HA ASP A 838 -13.267 -6.637 5.354 1.00 0.95 H new ATOM 0 HB2 ASP A 838 -14.012 -5.713 8.025 1.00 1.05 H new ATOM 0 HB3 ASP A 838 -14.671 -7.053 7.108 1.00 1.05 H new ATOM 41 N GLU A 839 -14.313 -3.687 6.153 1.00 0.95 N ATOM 42 CA GLU A 839 -15.269 -2.666 5.830 1.00 1.02 C ATOM 43 C GLU A 839 -14.932 -2.029 4.504 1.00 0.90 C ATOM 44 O GLU A 839 -15.772 -1.465 3.852 1.00 1.03 O ATOM 45 CB GLU A 839 -15.279 -1.637 6.926 1.00 1.18 C ATOM 46 CG GLU A 839 -16.465 -1.863 7.801 1.00 1.38 C ATOM 47 CD GLU A 839 -17.334 -0.846 7.696 1.00 1.77 C ATOM 48 OE1 GLU A 839 -17.643 -0.468 7.470 1.00 2.16 O ATOM 49 OE2 GLU A 839 -17.673 -0.464 7.845 1.00 2.33 O ATOM 0 H GLU A 839 -13.540 -3.364 6.734 1.00 0.95 H new ATOM 0 HA GLU A 839 -16.261 -3.110 5.745 1.00 1.02 H new ATOM 0 HB2 GLU A 839 -14.362 -1.704 7.512 1.00 1.18 H new ATOM 0 HB3 GLU A 839 -15.313 -0.634 6.499 1.00 1.18 H new ATOM 0 HG2 GLU A 839 -16.955 -2.796 7.524 1.00 1.38 H new ATOM 0 HG3 GLU A 839 -16.144 -1.967 8.837 1.00 1.38 H new ATOM 56 N THR A 840 -13.699 -2.119 4.105 1.00 0.72 N ATOM 57 CA THR A 840 -13.262 -1.553 2.860 1.00 0.63 C ATOM 58 C THR A 840 -13.194 -2.619 1.809 1.00 0.49 C ATOM 59 O THR A 840 -13.873 -2.565 0.832 1.00 0.42 O ATOM 60 CB THR A 840 -11.911 -0.902 3.037 1.00 0.78 C ATOM 61 OG1 THR A 840 -11.764 -0.365 3.908 1.00 1.36 O ATOM 62 CG2 THR A 840 -11.516 -0.103 2.271 1.00 0.82 C ATOM 0 H THR A 840 -12.964 -2.588 4.634 1.00 0.72 H new ATOM 0 HA THR A 840 -13.977 -0.794 2.542 1.00 0.63 H new ATOM 0 HB THR A 840 -11.393 -1.857 2.946 1.00 0.78 H new ATOM 0 HG21 THR A 840 -10.528 0.240 2.580 1.00 0.82 H new ATOM 0 HG22 THR A 840 -11.451 -0.551 1.279 1.00 0.82 H new ATOM 0 HG23 THR A 840 -12.201 0.744 2.243 1.00 0.82 H new ATOM 70 N LEU A 841 -12.370 -3.591 2.012 1.00 0.69 N ATOM 71 CA LEU A 841 -12.217 -4.664 1.084 1.00 0.75 C ATOM 72 C LEU A 841 -13.498 -5.405 0.967 1.00 0.77 C ATOM 73 O LEU A 841 -13.607 -6.314 0.169 1.00 0.89 O ATOM 74 CB LEU A 841 -11.130 -5.559 1.547 1.00 1.07 C ATOM 75 CG LEU A 841 -10.316 -6.100 0.801 1.00 0.58 C ATOM 76 CD1 LEU A 841 -10.441 -6.987 0.481 1.00 1.29 C ATOM 77 CD2 LEU A 841 -10.428 -5.442 0.049 1.00 1.13 C ATOM 0 H LEU A 841 -11.775 -3.665 2.837 1.00 0.69 H new ATOM 0 HA LEU A 841 -11.954 -4.274 0.101 1.00 0.75 H new ATOM 0 HB2 LEU A 841 -10.547 -4.982 2.265 1.00 1.07 H new ATOM 0 HB3 LEU A 841 -11.614 -6.363 2.102 1.00 1.07 H new ATOM 0 HG LEU A 841 -9.364 -6.270 1.304 1.00 0.58 H new ATOM 0 HD11 LEU A 841 -9.604 -7.264 -0.161 1.00 1.29 H new ATOM 0 HD12 LEU A 841 -10.494 -7.674 1.325 1.00 1.29 H new ATOM 0 HD13 LEU A 841 -11.369 -7.041 -0.089 1.00 1.29 H new ATOM 0 HD21 LEU A 841 -9.775 -5.720 -0.778 1.00 1.13 H new ATOM 0 HD22 LEU A 841 -11.464 -5.449 -0.289 1.00 1.13 H new ATOM 0 HD23 LEU A 841 -10.167 -4.443 0.398 1.00 1.13 H new ATOM 89 N CYS A 842 -14.468 -5.014 1.767 1.00 0.76 N ATOM 90 CA CYS A 842 -15.737 -5.637 1.753 1.00 0.95 C ATOM 91 C CYS A 842 -16.294 -5.605 0.361 1.00 0.94 C ATOM 92 O CYS A 842 -17.280 -6.218 0.087 1.00 1.19 O ATOM 93 CB CYS A 842 -16.639 -4.937 2.733 1.00 1.02 C ATOM 94 SG CYS A 842 -17.923 -5.370 2.815 1.00 1.36 S ATOM 0 H CYS A 842 -14.380 -4.252 2.440 1.00 0.76 H new ATOM 0 HA CYS A 842 -15.654 -6.681 2.054 1.00 0.95 H new ATOM 0 HB2 CYS A 842 -16.191 -5.020 3.723 1.00 1.02 H new ATOM 0 HB3 CYS A 842 -16.656 -3.877 2.479 1.00 1.02 H new ATOM 0 HG CYS A 842 -18.249 -5.973 1.710 1.00 1.36 H new ATOM 100 N GLN A 843 -15.660 -4.889 -0.518 1.00 0.71 N ATOM 101 CA GLN A 843 -16.096 -4.782 -1.872 1.00 0.79 C ATOM 102 C GLN A 843 -15.150 -5.529 -2.784 1.00 0.78 C ATOM 103 O GLN A 843 -14.542 -4.991 -3.641 1.00 0.74 O ATOM 104 CB GLN A 843 -16.172 -3.325 -2.255 1.00 0.75 C ATOM 105 CG GLN A 843 -16.616 -2.499 -1.064 1.00 0.72 C ATOM 106 CD GLN A 843 -17.936 -1.834 -1.313 1.00 0.92 C ATOM 107 OE1 GLN A 843 -18.297 -1.518 -2.043 1.00 1.40 O ATOM 108 NE2 GLN A 843 -18.655 -1.621 -0.704 1.00 1.28 N ATOM 0 H GLN A 843 -14.815 -4.357 -0.309 1.00 0.71 H new ATOM 0 HA GLN A 843 -17.085 -5.227 -1.975 1.00 0.79 H new ATOM 0 HB2 GLN A 843 -15.198 -2.981 -2.604 1.00 0.75 H new ATOM 0 HB3 GLN A 843 -16.871 -3.193 -3.081 1.00 0.75 H new ATOM 0 HG2 GLN A 843 -16.691 -3.139 -0.185 1.00 0.72 H new ATOM 0 HG3 GLN A 843 -15.863 -1.742 -0.845 1.00 0.72 H new ATOM 0 HE21 GLN A 843 -18.573 -1.859 0.285 1.00 1.28 H new ATOM 0 HE22 GLN A 843 -19.496 -1.158 -1.050 1.00 1.28 H new ATOM 117 N THR A 844 -15.025 -6.774 -2.597 1.00 1.01 N ATOM 118 CA THR A 844 -14.155 -7.584 -3.405 1.00 1.10 C ATOM 119 C THR A 844 -12.792 -7.177 -3.309 1.00 0.93 C ATOM 120 O THR A 844 -12.308 -7.661 -3.164 1.00 1.49 O ATOM 121 CB THR A 844 -14.529 -7.549 -4.774 1.00 1.17 C ATOM 122 OG1 THR A 844 -14.813 -8.765 -5.198 1.00 1.58 O ATOM 123 CG2 THR A 844 -13.405 -7.067 -5.590 1.00 1.00 C ATOM 0 H THR A 844 -15.523 -7.290 -1.872 1.00 1.01 H new ATOM 0 HA THR A 844 -14.256 -8.597 -3.017 1.00 1.10 H new ATOM 0 HB THR A 844 -15.393 -6.891 -4.867 1.00 1.17 H new ATOM 0 HG1 THR A 844 -15.071 -8.730 -6.143 1.00 1.58 H new ATOM 0 HG21 THR A 844 -13.701 -7.043 -6.639 1.00 1.00 H new ATOM 0 HG22 THR A 844 -13.126 -6.063 -5.269 1.00 1.00 H new ATOM 0 HG23 THR A 844 -12.554 -7.736 -5.468 1.00 1.00 H new ATOM 131 N LYS A 845 -12.171 -6.285 -3.392 1.00 1.02 N ATOM 132 CA LYS A 845 -10.869 -5.819 -3.315 1.00 0.86 C ATOM 133 C LYS A 845 -10.882 -4.369 -3.381 1.00 0.57 C ATOM 134 O LYS A 845 -9.882 -3.767 -3.230 1.00 0.66 O ATOM 135 CB LYS A 845 -10.020 -6.424 -4.416 1.00 0.94 C ATOM 136 CG LYS A 845 -9.284 -7.551 -3.941 1.00 1.05 C ATOM 137 CD LYS A 845 -9.336 -8.201 -3.101 1.00 1.30 C ATOM 138 CE LYS A 845 -9.584 -8.305 -1.782 1.00 1.40 C ATOM 139 NZ LYS A 845 -9.476 -9.495 -1.549 1.00 1.99 N ATOM 0 HA LYS A 845 -10.423 -6.121 -2.367 1.00 0.86 H new ATOM 0 HB2 LYS A 845 -10.658 -6.727 -5.246 1.00 0.94 H new ATOM 0 HB3 LYS A 845 -9.331 -5.673 -4.802 1.00 0.94 H new ATOM 0 HG2 LYS A 845 -9.326 -8.241 -4.784 1.00 1.05 H new ATOM 0 HG3 LYS A 845 -8.264 -7.171 -3.890 1.00 1.05 H new ATOM 0 HD2 LYS A 845 -10.031 -8.949 -3.483 1.00 1.30 H new ATOM 0 HD3 LYS A 845 -8.340 -8.642 -3.141 1.00 1.30 H new ATOM 0 HE2 LYS A 845 -8.876 -7.719 -1.197 1.00 1.40 H new ATOM 0 HE3 LYS A 845 -10.581 -7.940 -1.535 1.00 1.40 H new ATOM 0 HZ1 LYS A 845 -9.400 -9.642 -0.522 1.00 1.99 H new ATOM 0 HZ2 LYS A 845 -10.313 -9.997 -1.909 1.00 1.99 H new ATOM 0 HZ3 LYS A 845 -8.623 -9.864 -2.016 1.00 1.99 H new ATOM 153 N VAL A 846 -12.020 -3.808 -3.608 1.00 0.53 N ATOM 154 CA VAL A 846 -12.158 -2.434 -3.694 1.00 0.64 C ATOM 155 C VAL A 846 -10.963 -1.856 -4.383 1.00 0.76 C ATOM 156 O VAL A 846 -10.637 -1.855 -4.804 1.00 1.75 O ATOM 157 CB VAL A 846 -12.362 -1.881 -2.327 1.00 0.68 C ATOM 158 CG1 VAL A 846 -13.292 -2.124 -1.638 1.00 0.83 C ATOM 159 CG2 VAL A 846 -11.591 -2.122 -1.643 1.00 1.25 C ATOM 0 H VAL A 846 -12.890 -4.325 -3.739 1.00 0.53 H new ATOM 0 HA VAL A 846 -13.030 -2.165 -4.289 1.00 0.64 H new ATOM 0 HB VAL A 846 -12.462 -0.868 -2.718 1.00 0.68 H new ATOM 0 HG11 VAL A 846 -13.194 -1.591 -0.693 1.00 0.83 H new ATOM 0 HG12 VAL A 846 -14.208 -1.809 -2.139 1.00 0.83 H new ATOM 0 HG13 VAL A 846 -13.333 -3.196 -1.447 1.00 0.83 H new ATOM 0 HG21 VAL A 846 -11.816 -1.682 -0.672 1.00 1.25 H new ATOM 0 HG22 VAL A 846 -11.519 -3.205 -1.543 1.00 1.25 H new ATOM 0 HG23 VAL A 846 -10.643 -1.728 -2.009 1.00 1.25 H new ATOM 169 N LEU A 847 -10.309 -1.364 -4.496 1.00 0.67 N ATOM 170 CA LEU A 847 -9.156 -0.786 -5.132 1.00 0.63 C ATOM 171 C LEU A 847 -9.404 0.663 -5.414 1.00 0.79 C ATOM 172 O LEU A 847 -9.489 1.084 -5.477 1.00 1.79 O ATOM 173 CB LEU A 847 -8.860 -1.538 -6.400 1.00 0.52 C ATOM 174 CG LEU A 847 -9.019 -3.015 -6.161 1.00 0.48 C ATOM 175 CD1 LEU A 847 -8.068 -3.456 -5.070 1.00 0.52 C ATOM 176 CD2 LEU A 847 -10.447 -3.303 -5.747 1.00 0.54 C ATOM 0 HA LEU A 847 -8.292 -0.860 -4.471 1.00 0.63 H new ATOM 0 HB2 LEU A 847 -9.534 -1.213 -7.193 1.00 0.52 H new ATOM 0 HB3 LEU A 847 -7.846 -1.321 -6.735 1.00 0.52 H new ATOM 0 HG LEU A 847 -8.791 -3.562 -7.076 1.00 0.48 H new ATOM 0 HD11 LEU A 847 -8.184 -4.526 -4.897 1.00 0.52 H new ATOM 0 HD12 LEU A 847 -7.043 -3.246 -5.374 1.00 0.52 H new ATOM 0 HD13 LEU A 847 -8.292 -2.914 -4.151 1.00 0.52 H new ATOM 0 HD21 LEU A 847 -10.567 -4.372 -5.573 1.00 0.54 H new ATOM 0 HD22 LEU A 847 -10.677 -2.758 -4.831 1.00 0.54 H new ATOM 0 HD23 LEU A 847 -11.126 -2.986 -6.538 1.00 0.54 H new ATOM 188 N LEU A 848 -9.522 1.425 -5.585 1.00 0.80 N ATOM 189 CA LEU A 848 -9.760 2.821 -5.859 1.00 0.76 C ATOM 190 C LEU A 848 -8.450 3.510 -6.182 1.00 0.70 C ATOM 191 O LEU A 848 -7.395 2.915 -6.066 1.00 0.61 O ATOM 192 CB LEU A 848 -10.424 3.464 -4.658 1.00 0.81 C ATOM 193 CG LEU A 848 -11.899 3.604 -4.900 1.00 0.82 C ATOM 194 CD1 LEU A 848 -12.628 3.786 -3.584 1.00 0.86 C ATOM 195 CD2 LEU A 848 -12.154 4.798 -5.763 1.00 0.82 C ATOM 0 HA LEU A 848 -10.422 2.920 -6.719 1.00 0.76 H new ATOM 0 HB2 LEU A 848 -10.249 2.859 -3.768 1.00 0.81 H new ATOM 0 HB3 LEU A 848 -9.984 4.443 -4.470 1.00 0.81 H new ATOM 0 HG LEU A 848 -12.260 2.702 -5.394 1.00 0.82 H new ATOM 0 HD11 LEU A 848 -13.697 3.887 -3.771 1.00 0.86 H new ATOM 0 HD12 LEU A 848 -12.451 2.919 -2.947 1.00 0.86 H new ATOM 0 HD13 LEU A 848 -12.261 4.683 -3.086 1.00 0.86 H new ATOM 0 HD21 LEU A 848 -13.225 4.898 -5.938 1.00 0.82 H new ATOM 0 HD22 LEU A 848 -11.782 5.693 -5.265 1.00 0.82 H new ATOM 0 HD23 LEU A 848 -11.641 4.674 -6.717 1.00 0.82 H new ATOM 207 N ASP A 849 -8.519 4.770 -6.588 1.00 0.78 N ATOM 208 CA ASP A 849 -7.341 5.533 -6.925 1.00 0.77 C ATOM 209 C ASP A 849 -6.673 6.034 -5.661 1.00 0.73 C ATOM 210 O ASP A 849 -6.397 7.212 -5.536 1.00 0.80 O ATOM 211 CB ASP A 849 -7.734 6.693 -7.825 1.00 0.86 C ATOM 212 CG ASP A 849 -8.547 6.884 -8.147 1.00 1.60 C ATOM 213 OD1 ASP A 849 -8.837 6.823 -8.105 1.00 2.32 O ATOM 214 OD2 ASP A 849 -8.863 7.086 -8.429 1.00 2.24 O ATOM 0 H ASP A 849 -9.394 5.285 -6.691 1.00 0.78 H new ATOM 0 HA ASP A 849 -6.631 4.900 -7.458 1.00 0.77 H new ATOM 0 HB2 ASP A 849 -7.421 7.589 -7.290 1.00 0.86 H new ATOM 0 HB3 ASP A 849 -7.093 6.605 -8.702 1.00 0.86 H new ATOM 219 N ILE A 850 -6.412 5.134 -4.722 1.00 0.67 N ATOM 220 CA ILE A 850 -5.777 5.485 -3.475 1.00 0.65 C ATOM 221 C ILE A 850 -4.290 5.690 -3.692 1.00 0.61 C ATOM 222 O ILE A 850 -3.858 6.775 -4.015 1.00 0.72 O ATOM 223 CB ILE A 850 -6.025 4.388 -2.453 1.00 0.63 C ATOM 224 CG1 ILE A 850 -7.130 3.504 -2.871 1.00 0.65 C ATOM 225 CG2 ILE A 850 -6.372 4.979 -1.165 1.00 0.74 C ATOM 226 CD1 ILE A 850 -8.427 4.025 -2.769 1.00 0.59 C ATOM 0 H ILE A 850 -6.637 4.143 -4.811 1.00 0.67 H new ATOM 0 HA ILE A 850 -6.200 6.417 -3.099 1.00 0.65 H new ATOM 0 HB ILE A 850 -5.110 3.801 -2.372 1.00 0.63 H new ATOM 0 HG12 ILE A 850 -6.960 3.215 -3.908 1.00 0.65 H new ATOM 0 HG13 ILE A 850 -7.081 2.593 -2.274 1.00 0.65 H new ATOM 0 HG21 ILE A 850 -6.548 4.187 -0.437 1.00 0.74 H new ATOM 0 HG22 ILE A 850 -5.553 5.611 -0.822 1.00 0.74 H new ATOM 0 HG23 ILE A 850 -7.274 5.581 -1.272 1.00 0.74 H new ATOM 0 HD11 ILE A 850 -9.146 3.279 -3.106 1.00 0.59 H new ATOM 0 HD12 ILE A 850 -8.634 4.286 -1.731 1.00 0.59 H new ATOM 0 HD13 ILE A 850 -8.511 4.917 -3.390 1.00 0.59 H new ATOM 238 N PHE A 851 -3.504 4.644 -3.514 1.00 0.50 N ATOM 239 CA PHE A 851 -2.072 4.717 -3.692 1.00 0.46 C ATOM 240 C PHE A 851 -1.748 5.140 -5.114 1.00 0.50 C ATOM 241 O PHE A 851 -0.708 4.793 -5.641 1.00 0.54 O ATOM 242 CB PHE A 851 -1.455 3.363 -3.376 1.00 0.38 C ATOM 243 CG PHE A 851 -2.085 2.675 -2.191 1.00 0.32 C ATOM 244 CD1 PHE A 851 -2.188 2.673 -1.355 1.00 1.16 C ATOM 245 CD2 PHE A 851 -2.568 2.038 -1.930 1.00 1.15 C ATOM 246 CE1 PHE A 851 -2.772 2.036 -0.256 1.00 1.15 C ATOM 247 CE2 PHE A 851 -3.153 1.401 -0.832 1.00 1.14 C ATOM 248 CZ PHE A 851 -3.255 1.399 0.005 1.00 0.23 C ATOM 0 H PHE A 851 -3.844 3.722 -3.242 1.00 0.50 H new ATOM 0 HA PHE A 851 -1.654 5.460 -3.013 1.00 0.46 H new ATOM 0 HB2 PHE A 851 -1.546 2.719 -4.250 1.00 0.38 H new ATOM 0 HB3 PHE A 851 -0.390 3.494 -3.186 1.00 0.38 H new ATOM 0 HD1 PHE A 851 -1.637 3.518 -0.970 1.00 1.16 H new ATOM 0 HD2 PHE A 851 -2.856 1.480 -2.809 1.00 1.15 H new ATOM 0 HE1 PHE A 851 -2.483 2.593 0.623 1.00 1.15 H new ATOM 0 HE2 PHE A 851 -3.707 0.558 -1.217 1.00 1.14 H new ATOM 0 HZ PHE A 851 -3.707 0.905 0.852 1.00 0.23 H new ATOM 258 N THR A 852 -2.641 5.893 -5.736 1.00 0.55 N ATOM 259 CA THR A 852 -2.442 6.358 -7.091 1.00 0.60 C ATOM 260 C THR A 852 -0.979 6.691 -7.315 1.00 0.61 C ATOM 261 O THR A 852 -0.489 7.692 -6.817 1.00 0.64 O ATOM 262 CB THR A 852 -3.315 7.576 -7.342 1.00 0.68 C ATOM 263 OG1 THR A 852 -3.819 7.549 -8.517 1.00 0.95 O ATOM 264 CG2 THR A 852 -2.603 8.771 -7.230 1.00 0.84 C ATOM 0 H THR A 852 -3.519 6.196 -5.314 1.00 0.55 H new ATOM 0 HA THR A 852 -2.725 5.572 -7.792 1.00 0.60 H new ATOM 0 HB THR A 852 -4.095 7.538 -6.582 1.00 0.68 H new ATOM 0 HG1 THR A 852 -4.244 8.411 -8.711 1.00 0.95 H new ATOM 0 HG21 THR A 852 -3.271 9.612 -7.418 1.00 0.84 H new ATOM 0 HG22 THR A 852 -2.188 8.855 -6.225 1.00 0.84 H new ATOM 0 HG23 THR A 852 -1.793 8.781 -7.959 1.00 0.84 H new ATOM 272 N GLY A 853 -0.281 5.850 -8.069 1.00 0.61 N ATOM 273 CA GLY A 853 1.120 6.062 -8.352 1.00 0.64 C ATOM 274 C GLY A 853 1.940 5.950 -7.086 1.00 0.60 C ATOM 275 O GLY A 853 3.001 6.307 -7.045 1.00 0.93 O ATOM 0 H GLY A 853 -0.673 5.010 -8.495 1.00 0.61 H new ATOM 0 HA2 GLY A 853 1.465 5.329 -9.081 1.00 0.64 H new ATOM 0 HA3 GLY A 853 1.262 7.046 -8.798 1.00 0.64 H new ATOM 279 N VAL A 854 1.444 5.454 -6.050 1.00 0.53 N ATOM 280 CA VAL A 854 2.130 5.297 -4.789 1.00 0.44 C ATOM 281 C VAL A 854 2.900 3.996 -4.785 1.00 0.42 C ATOM 282 O VAL A 854 2.330 2.949 -4.770 1.00 0.60 O ATOM 283 CB VAL A 854 1.122 5.330 -3.650 1.00 0.46 C ATOM 284 CG1 VAL A 854 1.705 4.647 -2.433 1.00 0.43 C ATOM 285 CG2 VAL A 854 0.792 6.763 -3.306 1.00 0.54 C ATOM 0 H VAL A 854 0.484 5.112 -6.020 1.00 0.53 H new ATOM 0 HA VAL A 854 2.835 6.117 -4.652 1.00 0.44 H new ATOM 0 HB VAL A 854 0.215 4.810 -3.960 1.00 0.46 H new ATOM 0 HG11 VAL A 854 0.980 4.673 -1.619 1.00 0.43 H new ATOM 0 HG12 VAL A 854 1.942 3.611 -2.676 1.00 0.43 H new ATOM 0 HG13 VAL A 854 2.614 5.164 -2.126 1.00 0.43 H new ATOM 0 HG21 VAL A 854 0.070 6.784 -2.490 1.00 0.54 H new ATOM 0 HG22 VAL A 854 1.700 7.282 -3.000 1.00 0.54 H new ATOM 0 HG23 VAL A 854 0.367 7.258 -4.179 1.00 0.54 H new ATOM 295 N ARG A 855 4.199 4.064 -4.798 1.00 0.41 N ATOM 296 CA ARG A 855 5.038 2.894 -4.796 1.00 0.46 C ATOM 297 C ARG A 855 5.488 2.558 -3.400 1.00 0.33 C ATOM 298 O ARG A 855 6.576 2.908 -3.005 1.00 0.44 O ATOM 299 CB ARG A 855 6.215 3.139 -5.682 1.00 0.71 C ATOM 300 CG ARG A 855 7.154 3.756 -5.453 1.00 0.59 C ATOM 301 CD ARG A 855 8.027 4.085 -6.429 1.00 0.75 C ATOM 302 NE ARG A 855 7.543 4.900 -7.129 1.00 1.30 N ATOM 303 CZ ARG A 855 7.624 5.771 -7.689 1.00 1.76 C ATOM 304 NH1 ARG A 855 8.165 5.923 -7.622 1.00 2.24 N ATOM 305 NH2 ARG A 855 7.163 6.490 -8.317 1.00 2.33 N ATOM 0 H ARG A 855 4.716 4.943 -4.810 1.00 0.41 H new ATOM 0 HA ARG A 855 4.469 2.044 -5.172 1.00 0.46 H new ATOM 0 HB2 ARG A 855 6.583 2.148 -5.946 1.00 0.71 H new ATOM 0 HB3 ARG A 855 5.801 3.577 -6.590 1.00 0.71 H new ATOM 0 HG2 ARG A 855 6.820 4.688 -4.997 1.00 0.59 H new ATOM 0 HG3 ARG A 855 7.715 3.212 -4.693 1.00 0.59 H new ATOM 0 HD2 ARG A 855 8.950 4.466 -5.993 1.00 0.75 H new ATOM 0 HD3 ARG A 855 8.290 3.201 -7.010 1.00 0.75 H new ATOM 0 HE ARG A 855 6.572 4.608 -7.238 1.00 1.30 H new ATOM 0 HH11 ARG A 855 8.787 5.355 -7.046 1.00 2.24 H new ATOM 0 HH12 ARG A 855 8.518 6.765 -8.077 1.00 2.24 H new ATOM 0 HH21 ARG A 855 6.178 6.395 -8.563 1.00 2.33 H new ATOM 0 HH22 ARG A 855 7.705 7.276 -8.675 1.00 2.33 H new ATOM 319 N LEU A 856 4.648 1.877 -2.653 1.00 0.27 N ATOM 320 CA LEU A 856 4.962 1.497 -1.308 1.00 0.32 C ATOM 321 C LEU A 856 5.424 0.051 -1.261 1.00 0.26 C ATOM 322 O LEU A 856 4.805 -0.818 -1.863 1.00 0.26 O ATOM 323 CB LEU A 856 3.747 1.701 -0.442 1.00 0.44 C ATOM 324 CG LEU A 856 3.182 0.477 0.077 1.00 0.38 C ATOM 325 CD1 LEU A 856 3.911 -0.583 0.320 1.00 0.77 C ATOM 326 CD2 LEU A 856 2.670 0.612 1.113 1.00 0.93 C ATOM 0 H LEU A 856 3.727 1.574 -2.969 1.00 0.27 H new ATOM 0 HA LEU A 856 5.775 2.118 -0.933 1.00 0.32 H new ATOM 0 HB2 LEU A 856 4.014 2.349 0.393 1.00 0.44 H new ATOM 0 HB3 LEU A 856 2.985 2.224 -1.020 1.00 0.44 H new ATOM 0 HG LEU A 856 2.561 0.289 -0.799 1.00 0.38 H new ATOM 0 HD11 LEU A 856 3.276 -1.381 0.704 1.00 0.77 H new ATOM 0 HD12 LEU A 856 4.392 -0.913 -0.601 1.00 0.77 H new ATOM 0 HD13 LEU A 856 4.673 -0.339 1.060 1.00 0.77 H new ATOM 0 HD21 LEU A 856 2.266 -0.344 1.447 1.00 0.93 H new ATOM 0 HD22 LEU A 856 3.402 0.969 1.837 1.00 0.93 H new ATOM 0 HD23 LEU A 856 1.861 1.337 1.027 1.00 0.93 H new ATOM 338 N TYR A 857 6.516 -0.205 -0.542 1.00 0.26 N ATOM 339 CA TYR A 857 7.054 -1.542 -0.423 1.00 0.24 C ATOM 340 C TYR A 857 6.221 -2.346 0.562 1.00 0.23 C ATOM 341 O TYR A 857 6.370 -2.198 1.768 1.00 0.27 O ATOM 342 CB TYR A 857 8.506 -1.465 0.033 1.00 0.28 C ATOM 343 CG TYR A 857 8.869 -2.502 1.064 1.00 0.30 C ATOM 344 CD1 TYR A 857 8.965 -3.159 1.396 1.00 1.24 C ATOM 345 CD2 TYR A 857 9.109 -2.805 1.688 1.00 1.23 C ATOM 346 CE1 TYR A 857 9.301 -4.120 2.352 1.00 1.25 C ATOM 347 CE2 TYR A 857 9.445 -3.766 2.644 1.00 1.25 C ATOM 348 CZ TYR A 857 9.541 -4.424 2.976 1.00 0.42 C ATOM 349 OH TYR A 857 9.869 -5.360 3.907 1.00 0.49 O ATOM 0 H TYR A 857 7.042 0.506 -0.034 1.00 0.26 H new ATOM 0 HA TYR A 857 7.017 -2.041 -1.391 1.00 0.24 H new ATOM 0 HB2 TYR A 857 9.157 -1.582 -0.833 1.00 0.28 H new ATOM 0 HB3 TYR A 857 8.697 -0.474 0.444 1.00 0.28 H new ATOM 0 HD1 TYR A 857 8.598 -3.808 0.614 1.00 1.24 H new ATOM 0 HD2 TYR A 857 9.389 -1.911 2.225 1.00 1.23 H new ATOM 0 HE1 TYR A 857 9.020 -5.013 1.814 1.00 1.25 H new ATOM 0 HE2 TYR A 857 9.811 -3.118 3.426 1.00 1.25 H new ATOM 0 HH TYR A 857 10.229 -4.917 4.704 1.00 0.49 H new ATOM 359 N LEU A 858 5.341 -3.200 0.045 1.00 0.23 N ATOM 360 CA LEU A 858 4.490 -4.023 0.879 1.00 0.24 C ATOM 361 C LEU A 858 5.257 -5.243 1.350 1.00 0.32 C ATOM 362 O LEU A 858 5.591 -6.112 0.553 1.00 0.37 O ATOM 363 CB LEU A 858 3.253 -4.433 0.093 1.00 0.27 C ATOM 364 CG LEU A 858 2.268 -5.137 1.016 1.00 0.29 C ATOM 365 CD1 LEU A 858 2.643 -4.870 2.465 1.00 0.29 C ATOM 366 CD2 LEU A 858 0.868 -4.615 0.754 1.00 0.35 C ATOM 0 H LEU A 858 5.203 -3.336 -0.957 1.00 0.23 H new ATOM 0 HA LEU A 858 4.175 -3.456 1.755 1.00 0.24 H new ATOM 0 HB2 LEU A 858 2.785 -3.555 -0.352 1.00 0.27 H new ATOM 0 HB3 LEU A 858 3.534 -5.094 -0.727 1.00 0.27 H new ATOM 0 HG LEU A 858 2.300 -6.210 0.826 1.00 0.29 H new ATOM 0 HD11 LEU A 858 1.936 -5.375 3.123 1.00 0.29 H new ATOM 0 HD12 LEU A 858 3.648 -5.246 2.656 1.00 0.29 H new ATOM 0 HD13 LEU A 858 2.614 -3.797 2.657 1.00 0.29 H new ATOM 0 HD21 LEU A 858 0.162 -5.119 1.415 1.00 0.35 H new ATOM 0 HD22 LEU A 858 0.839 -3.542 0.942 1.00 0.35 H new ATOM 0 HD23 LEU A 858 0.596 -4.809 -0.283 1.00 0.35 H new ATOM 378 N PRO A 859 5.536 -5.307 2.650 1.00 0.35 N ATOM 379 CA PRO A 859 6.253 -6.390 3.276 1.00 0.45 C ATOM 380 C PRO A 859 5.365 -7.621 3.336 1.00 0.50 C ATOM 381 O PRO A 859 4.153 -7.507 3.487 1.00 0.48 O ATOM 382 CB PRO A 859 6.580 -5.886 4.675 1.00 0.49 C ATOM 383 CG PRO A 859 5.423 -4.940 4.973 1.00 0.43 C ATOM 384 CD PRO A 859 5.159 -4.302 3.615 1.00 0.34 C ATOM 0 HA PRO A 859 7.154 -6.672 2.731 1.00 0.45 H new ATOM 0 HB2 PRO A 859 6.632 -6.701 5.397 1.00 0.49 H new ATOM 0 HB3 PRO A 859 7.541 -5.372 4.705 1.00 0.49 H new ATOM 0 HG2 PRO A 859 4.549 -5.473 5.347 1.00 0.43 H new ATOM 0 HG3 PRO A 859 5.690 -4.197 5.725 1.00 0.43 H new ATOM 0 HD2 PRO A 859 4.111 -4.024 3.507 1.00 0.34 H new ATOM 0 HD3 PRO A 859 5.745 -3.392 3.486 1.00 0.34 H new ATOM 392 N PRO A 860 5.972 -8.799 3.216 1.00 0.59 N ATOM 393 CA PRO A 860 5.290 -10.071 3.250 1.00 0.66 C ATOM 394 C PRO A 860 4.834 -10.369 4.668 1.00 0.69 C ATOM 395 O PRO A 860 3.922 -11.159 4.875 1.00 0.75 O ATOM 396 CB PRO A 860 6.331 -11.081 2.785 1.00 0.75 C ATOM 397 CG PRO A 860 7.641 -10.456 3.249 1.00 0.74 C ATOM 398 CD PRO A 860 7.395 -8.969 3.038 1.00 0.64 C ATOM 0 HA PRO A 860 4.400 -10.094 2.621 1.00 0.66 H new ATOM 0 HB2 PRO A 860 6.170 -12.062 3.232 1.00 0.75 H new ATOM 0 HB3 PRO A 860 6.308 -11.216 1.704 1.00 0.75 H new ATOM 0 HG2 PRO A 860 7.853 -10.687 4.293 1.00 0.74 H new ATOM 0 HG3 PRO A 860 8.489 -10.813 2.665 1.00 0.74 H new ATOM 0 HD2 PRO A 860 7.957 -8.370 3.754 1.00 0.64 H new ATOM 0 HD3 PRO A 860 7.709 -8.654 2.043 1.00 0.64 H new ATOM 406 N SER A 861 5.472 -9.735 5.647 1.00 0.69 N ATOM 407 CA SER A 861 5.129 -9.936 7.038 1.00 0.73 C ATOM 408 C SER A 861 3.903 -9.113 7.393 1.00 0.67 C ATOM 409 O SER A 861 3.292 -9.321 8.437 1.00 0.71 O ATOM 410 CB SER A 861 6.313 -9.546 7.912 1.00 0.77 C ATOM 411 OG SER A 861 6.780 -10.680 8.601 1.00 0.86 O ATOM 0 H SER A 861 6.234 -9.074 5.494 1.00 0.69 H new ATOM 0 HA SER A 861 4.896 -10.987 7.210 1.00 0.73 H new ATOM 0 HB2 SER A 861 7.110 -9.127 7.298 1.00 0.77 H new ATOM 0 HB3 SER A 861 6.017 -8.773 8.621 1.00 0.77 H new ATOM 0 HG SER A 861 7.543 -10.430 9.163 1.00 0.86 H new ATOM 417 N THR A 862 3.541 -8.176 6.521 1.00 0.58 N ATOM 418 CA THR A 862 2.390 -7.332 6.749 1.00 0.53 C ATOM 419 C THR A 862 1.117 -8.158 6.684 1.00 0.53 C ATOM 420 O THR A 862 1.009 -9.067 5.872 1.00 0.55 O ATOM 421 CB THR A 862 2.365 -6.220 5.709 1.00 0.47 C ATOM 422 OG1 THR A 862 2.675 -5.041 6.290 1.00 0.68 O ATOM 423 CG2 THR A 862 1.032 -6.109 5.100 1.00 0.46 C ATOM 0 H THR A 862 4.036 -7.988 5.649 1.00 0.58 H new ATOM 0 HA THR A 862 2.455 -6.886 7.741 1.00 0.53 H new ATOM 0 HB THR A 862 3.095 -6.461 4.937 1.00 0.47 H new ATOM 0 HG1 THR A 862 1.853 -4.536 6.464 1.00 0.68 H new ATOM 0 HG21 THR A 862 1.036 -5.309 4.360 1.00 0.46 H new ATOM 0 HG22 THR A 862 0.774 -7.051 4.615 1.00 0.46 H new ATOM 0 HG23 THR A 862 0.296 -5.885 5.873 1.00 0.46 H new ATOM 431 N PRO A 863 0.152 -7.839 7.543 1.00 0.54 N ATOM 432 CA PRO A 863 -1.124 -8.511 7.625 1.00 0.55 C ATOM 433 C PRO A 863 -1.975 -8.138 6.425 1.00 0.50 C ATOM 434 O PRO A 863 -1.924 -7.009 5.955 1.00 0.47 O ATOM 435 CB PRO A 863 -1.752 -8.006 8.915 1.00 0.60 C ATOM 436 CG PRO A 863 -1.171 -6.604 9.043 1.00 0.58 C ATOM 437 CD PRO A 863 0.247 -6.776 8.511 1.00 0.56 C ATOM 0 HA PRO A 863 -1.030 -9.597 7.624 1.00 0.55 H new ATOM 0 HB2 PRO A 863 -2.840 -7.990 8.856 1.00 0.60 H new ATOM 0 HB3 PRO A 863 -1.488 -8.633 9.767 1.00 0.60 H new ATOM 0 HG2 PRO A 863 -1.736 -5.877 8.460 1.00 0.58 H new ATOM 0 HG3 PRO A 863 -1.176 -6.257 10.076 1.00 0.58 H new ATOM 0 HD2 PRO A 863 0.612 -5.856 8.054 1.00 0.56 H new ATOM 0 HD3 PRO A 863 0.941 -7.031 9.312 1.00 0.56 H new ATOM 445 N ASP A 864 -2.759 -9.092 5.928 1.00 0.51 N ATOM 446 CA ASP A 864 -3.613 -8.860 4.786 1.00 0.49 C ATOM 447 C ASP A 864 -2.766 -8.678 3.537 1.00 0.47 C ATOM 448 O ASP A 864 -3.266 -8.260 2.503 1.00 0.48 O ATOM 449 CB ASP A 864 -4.471 -7.631 5.037 1.00 0.48 C ATOM 450 CG ASP A 864 -5.924 -7.991 5.139 1.00 0.56 C ATOM 451 OD1 ASP A 864 -6.407 -8.207 4.985 1.00 1.35 O ATOM 452 OD2 ASP A 864 -6.524 -8.045 5.368 1.00 1.15 O ATOM 0 H ASP A 864 -2.814 -10.037 6.308 1.00 0.51 H new ATOM 0 HA ASP A 864 -4.266 -9.719 4.636 1.00 0.49 H new ATOM 0 HB2 ASP A 864 -4.150 -7.143 5.957 1.00 0.48 H new ATOM 0 HB3 ASP A 864 -4.328 -6.914 4.229 1.00 0.48 H new ATOM 457 N PHE A 865 -1.480 -8.994 3.636 1.00 0.48 N ATOM 458 CA PHE A 865 -0.575 -8.863 2.515 1.00 0.48 C ATOM 459 C PHE A 865 -1.236 -9.390 1.254 1.00 0.49 C ATOM 460 O PHE A 865 -1.254 -8.716 0.230 1.00 0.47 O ATOM 461 CB PHE A 865 0.709 -9.625 2.811 1.00 0.54 C ATOM 462 CG PHE A 865 1.825 -9.336 1.840 1.00 0.51 C ATOM 463 CD1 PHE A 865 2.335 -8.762 1.493 1.00 1.21 C ATOM 464 CD2 PHE A 865 2.349 -9.643 1.287 1.00 1.26 C ATOM 465 CE1 PHE A 865 3.369 -8.494 0.593 1.00 1.20 C ATOM 466 CE2 PHE A 865 3.383 -9.375 0.386 1.00 1.27 C ATOM 467 CZ PHE A 865 3.893 -8.801 0.039 1.00 0.51 C ATOM 0 H PHE A 865 -1.045 -9.344 4.489 1.00 0.48 H new ATOM 0 HA PHE A 865 -0.331 -7.812 2.360 1.00 0.48 H new ATOM 0 HB2 PHE A 865 1.043 -9.378 3.819 1.00 0.54 H new ATOM 0 HB3 PHE A 865 0.497 -10.694 2.799 1.00 0.54 H new ATOM 0 HD1 PHE A 865 2.074 -7.815 1.943 1.00 1.21 H new ATOM 0 HD2 PHE A 865 2.158 -10.705 1.233 1.00 1.26 H new ATOM 0 HE1 PHE A 865 3.562 -7.433 0.649 1.00 1.20 H new ATOM 0 HE2 PHE A 865 3.643 -10.321 -0.064 1.00 1.27 H new ATOM 0 HZ PHE A 865 4.693 -8.603 -0.660 1.00 0.51 H new ATOM 477 N SER A 866 -1.780 -10.599 1.330 1.00 0.55 N ATOM 478 CA SER A 866 -2.439 -11.207 0.197 1.00 0.61 C ATOM 479 C SER A 866 -3.011 -10.137 -0.709 1.00 0.55 C ATOM 480 O SER A 866 -2.559 -9.960 -1.793 1.00 0.68 O ATOM 481 CB SER A 866 -3.533 -12.132 0.692 1.00 0.71 C ATOM 482 OG SER A 866 -3.819 -12.907 0.031 1.00 1.19 O ATOM 0 H SER A 866 -1.774 -11.174 2.172 1.00 0.55 H new ATOM 0 HA SER A 866 -1.717 -11.787 -0.378 1.00 0.61 H new ATOM 0 HB2 SER A 866 -3.204 -12.583 1.628 1.00 0.71 H new ATOM 0 HB3 SER A 866 -4.414 -11.532 0.919 1.00 0.71 H new ATOM 0 HG SER A 866 -4.526 -13.445 0.444 1.00 1.19 H new ATOM 488 N ARG A 867 -4.006 -9.423 -0.262 1.00 0.54 N ATOM 489 CA ARG A 867 -4.634 -8.376 -1.032 1.00 0.50 C ATOM 490 C ARG A 867 -3.741 -7.150 -1.060 1.00 0.41 C ATOM 491 O ARG A 867 -3.499 -6.580 -2.114 1.00 0.43 O ATOM 492 CB ARG A 867 -5.985 -8.040 -0.424 1.00 0.57 C ATOM 493 CG ARG A 867 -6.626 -9.207 0.067 1.00 0.85 C ATOM 494 CD ARG A 867 -6.852 -9.574 1.002 1.00 1.14 C ATOM 495 NE ARG A 867 -7.406 -10.493 1.344 1.00 1.56 N ATOM 496 CZ ARG A 867 -7.710 -11.286 1.713 1.00 2.00 C ATOM 497 NH1 ARG A 867 -7.509 -11.259 1.781 1.00 2.53 N ATOM 498 NH2 ARG A 867 -8.214 -12.107 2.014 1.00 2.57 N ATOM 0 H ARG A 867 -4.414 -9.552 0.664 1.00 0.54 H new ATOM 0 HA ARG A 867 -4.784 -8.716 -2.057 1.00 0.50 H new ATOM 0 HB2 ARG A 867 -5.855 -7.324 0.387 1.00 0.57 H new ATOM 0 HB3 ARG A 867 -6.616 -7.562 -1.173 1.00 0.57 H new ATOM 0 HG2 ARG A 867 -7.594 -9.187 -0.433 1.00 0.85 H new ATOM 0 HG3 ARG A 867 -6.051 -10.015 -0.385 1.00 0.85 H new ATOM 0 HD2 ARG A 867 -5.882 -9.656 1.492 1.00 1.14 H new ATOM 0 HD3 ARG A 867 -7.384 -8.754 1.483 1.00 1.14 H new ATOM 0 HE ARG A 867 -8.269 -10.280 0.844 1.00 1.56 H new ATOM 0 HH11 ARG A 867 -6.978 -10.438 1.490 1.00 2.53 H new ATOM 0 HH12 ARG A 867 -7.081 -11.951 2.396 1.00 2.53 H new ATOM 0 HH21 ARG A 867 -9.172 -12.261 1.700 1.00 2.57 H new ATOM 0 HH22 ARG A 867 -7.765 -12.783 2.632 1.00 2.57 H new ATOM 512 N LEU A 868 -3.252 -6.744 0.102 1.00 0.39 N ATOM 513 CA LEU A 868 -2.390 -5.590 0.205 1.00 0.36 C ATOM 514 C LEU A 868 -1.549 -5.456 -1.052 1.00 0.34 C ATOM 515 O LEU A 868 -1.481 -4.385 -1.643 1.00 0.35 O ATOM 516 CB LEU A 868 -1.502 -5.730 1.428 1.00 0.43 C ATOM 517 CG LEU A 868 -2.208 -5.220 2.650 1.00 0.37 C ATOM 518 CD1 LEU A 868 -1.221 -4.762 3.605 1.00 0.55 C ATOM 519 CD2 LEU A 868 -3.120 -4.111 2.316 1.00 0.47 C ATOM 0 H LEU A 868 -3.443 -7.206 0.991 1.00 0.39 H new ATOM 0 HA LEU A 868 -2.997 -4.691 0.310 1.00 0.36 H new ATOM 0 HB2 LEU A 868 -1.228 -6.776 1.568 1.00 0.43 H new ATOM 0 HB3 LEU A 868 -0.576 -5.176 1.278 1.00 0.43 H new ATOM 0 HG LEU A 868 -2.801 -6.030 3.074 1.00 0.37 H new ATOM 0 HD11 LEU A 868 -1.724 -4.389 4.497 1.00 0.55 H new ATOM 0 HD12 LEU A 868 -0.566 -5.590 3.877 1.00 0.55 H new ATOM 0 HD13 LEU A 868 -0.629 -3.962 3.161 1.00 0.55 H new ATOM 0 HD21 LEU A 868 -3.617 -3.763 3.222 1.00 0.47 H new ATOM 0 HD22 LEU A 868 -2.551 -3.292 1.877 1.00 0.47 H new ATOM 0 HD23 LEU A 868 -3.868 -4.457 1.602 1.00 0.47 H new ATOM 531 N ARG A 869 -0.908 -6.547 -1.461 1.00 0.38 N ATOM 532 CA ARG A 869 -0.076 -6.546 -2.642 1.00 0.41 C ATOM 533 C ARG A 869 -0.933 -6.326 -3.870 1.00 0.45 C ATOM 534 O ARG A 869 -1.087 -5.203 -4.324 1.00 0.45 O ATOM 535 CB ARG A 869 0.670 -7.864 -2.736 1.00 0.52 C ATOM 536 CG ARG A 869 1.883 -7.681 -3.527 1.00 0.77 C ATOM 537 CD ARG A 869 3.025 -8.178 -3.277 1.00 0.62 C ATOM 538 NE ARG A 869 3.248 -9.385 -3.001 1.00 1.08 N ATOM 539 CZ ARG A 869 3.731 -10.217 -3.375 1.00 1.37 C ATOM 540 NH1 ARG A 869 4.032 -9.957 -4.031 1.00 1.81 N ATOM 541 NH2 ARG A 869 3.912 -11.308 -3.094 1.00 1.91 N ATOM 0 H ARG A 869 -0.955 -7.446 -0.982 1.00 0.38 H new ATOM 0 HA ARG A 869 0.651 -5.737 -2.580 1.00 0.41 H new ATOM 0 HB2 ARG A 869 0.924 -8.222 -1.738 1.00 0.52 H new ATOM 0 HB3 ARG A 869 0.035 -8.622 -3.195 1.00 0.52 H new ATOM 0 HG2 ARG A 869 1.631 -8.018 -4.533 1.00 0.77 H new ATOM 0 HG3 ARG A 869 2.038 -6.603 -3.581 1.00 0.77 H new ATOM 0 HD2 ARG A 869 3.645 -7.951 -4.145 1.00 0.62 H new ATOM 0 HD3 ARG A 869 3.424 -7.603 -2.441 1.00 0.62 H new ATOM 0 HE ARG A 869 2.804 -9.619 -2.113 1.00 1.08 H new ATOM 0 HH11 ARG A 869 3.887 -8.987 -4.310 1.00 1.81 H new ATOM 0 HH12 ARG A 869 4.578 -10.582 -4.625 1.00 1.81 H new ATOM 0 HH21 ARG A 869 3.523 -11.683 -2.229 1.00 1.91 H new ATOM 0 HH22 ARG A 869 4.462 -11.908 -3.708 1.00 1.91 H new ATOM 555 N ARG A 870 -1.492 -7.402 -4.408 1.00 0.54 N ATOM 556 CA ARG A 870 -2.329 -7.322 -5.579 1.00 0.62 C ATOM 557 C ARG A 870 -3.190 -6.077 -5.511 1.00 0.59 C ATOM 558 O ARG A 870 -3.239 -5.322 -6.436 1.00 0.75 O ATOM 559 CB ARG A 870 -3.196 -8.567 -5.667 1.00 0.71 C ATOM 560 CG ARG A 870 -3.473 -8.903 -6.964 1.00 1.07 C ATOM 561 CD ARG A 870 -2.778 -9.553 -7.381 1.00 1.76 C ATOM 562 NE ARG A 870 -2.942 -10.055 -7.735 1.00 2.58 N ATOM 563 CZ ARG A 870 -2.629 -10.515 -8.272 1.00 3.21 C ATOM 564 NH1 ARG A 870 -2.142 -10.528 -8.506 1.00 3.27 N ATOM 565 NH2 ARG A 870 -2.802 -10.962 -8.576 1.00 4.22 N ATOM 0 H ARG A 870 -1.374 -8.346 -4.041 1.00 0.54 H new ATOM 0 HA ARG A 870 -1.706 -7.263 -6.471 1.00 0.62 H new ATOM 0 HB2 ARG A 870 -2.689 -9.398 -5.177 1.00 0.71 H new ATOM 0 HB3 ARG A 870 -4.128 -8.399 -5.128 1.00 0.71 H new ATOM 0 HG2 ARG A 870 -4.461 -9.362 -7.009 1.00 1.07 H new ATOM 0 HG3 ARG A 870 -3.516 -7.995 -7.565 1.00 1.07 H new ATOM 0 HD2 ARG A 870 -2.115 -8.944 -7.996 1.00 1.76 H new ATOM 0 HD3 ARG A 870 -2.181 -9.939 -6.555 1.00 1.76 H new ATOM 0 HE ARG A 870 -3.902 -10.337 -7.536 1.00 2.58 H new ATOM 0 HH11 ARG A 870 -1.432 -9.844 -8.245 1.00 3.27 H new ATOM 0 HH12 ARG A 870 -1.933 -11.237 -9.209 1.00 3.27 H new ATOM 0 HH21 ARG A 870 -3.747 -11.325 -8.456 1.00 4.22 H new ATOM 0 HH22 ARG A 870 -2.167 -11.402 -9.243 1.00 4.22 H new ATOM 579 N TYR A 871 -3.870 -5.864 -4.413 1.00 0.50 N ATOM 580 CA TYR A 871 -4.724 -4.714 -4.233 1.00 0.47 C ATOM 581 C TYR A 871 -3.958 -3.444 -4.571 1.00 0.45 C ATOM 582 O TYR A 871 -4.267 -2.772 -5.541 1.00 0.55 O ATOM 583 CB TYR A 871 -5.225 -4.677 -2.797 1.00 0.40 C ATOM 584 CG TYR A 871 -6.366 -3.726 -2.584 1.00 0.46 C ATOM 585 CD1 TYR A 871 -7.084 -3.400 -2.700 1.00 1.18 C ATOM 586 CD2 TYR A 871 -6.705 -3.170 -2.271 1.00 1.37 C ATOM 587 CE1 TYR A 871 -8.141 -2.518 -2.502 1.00 1.18 C ATOM 588 CE2 TYR A 871 -7.762 -2.288 -2.073 1.00 1.45 C ATOM 589 CZ TYR A 871 -8.480 -1.962 -2.189 1.00 0.68 C ATOM 590 OH TYR A 871 -9.510 -1.102 -1.996 1.00 0.81 O ATOM 0 H TYR A 871 -3.847 -6.491 -3.609 1.00 0.50 H new ATOM 0 HA TYR A 871 -5.582 -4.784 -4.902 1.00 0.47 H new ATOM 0 HB2 TYR A 871 -5.539 -5.679 -2.504 1.00 0.40 H new ATOM 0 HB3 TYR A 871 -4.401 -4.396 -2.141 1.00 0.40 H new ATOM 0 HD1 TYR A 871 -7.472 -4.021 -3.494 1.00 1.18 H new ATOM 0 HD2 TYR A 871 -5.980 -2.832 -1.546 1.00 1.37 H new ATOM 0 HE1 TYR A 871 -8.866 -2.856 -3.227 1.00 1.18 H new ATOM 0 HE2 TYR A 871 -7.374 -1.667 -1.279 1.00 1.45 H new ATOM 0 HH TYR A 871 -9.658 -0.580 -2.812 1.00 0.81 H new ATOM 600 N PHE A 872 -2.956 -3.117 -3.768 1.00 0.37 N ATOM 601 CA PHE A 872 -2.154 -1.932 -3.988 1.00 0.35 C ATOM 602 C PHE A 872 -1.772 -1.830 -5.455 1.00 0.41 C ATOM 603 O PHE A 872 -2.502 -1.246 -6.247 1.00 0.46 O ATOM 604 CB PHE A 872 -0.910 -1.992 -3.111 1.00 0.32 C ATOM 605 CG PHE A 872 -0.168 -0.687 -3.022 1.00 0.26 C ATOM 606 CD1 PHE A 872 0.242 -0.145 -3.212 1.00 1.25 C ATOM 607 CD2 PHE A 872 0.111 -0.019 -2.750 1.00 1.17 C ATOM 608 CE1 PHE A 872 0.930 1.064 -3.130 1.00 1.30 C ATOM 609 CE2 PHE A 872 0.799 1.191 -2.667 1.00 1.14 C ATOM 610 CZ PHE A 872 1.209 1.732 -2.857 1.00 0.32 C ATOM 0 H PHE A 872 -2.681 -3.664 -2.952 1.00 0.37 H new ATOM 0 HA PHE A 872 -2.730 -1.046 -3.721 1.00 0.35 H new ATOM 0 HB2 PHE A 872 -1.199 -2.304 -2.107 1.00 0.32 H new ATOM 0 HB3 PHE A 872 -0.238 -2.756 -3.502 1.00 0.32 H new ATOM 0 HD1 PHE A 872 0.508 -0.449 -4.214 1.00 1.25 H new ATOM 0 HD2 PHE A 872 -0.335 -0.032 -1.767 1.00 1.17 H new ATOM 0 HE1 PHE A 872 1.375 1.078 -4.114 1.00 1.30 H new ATOM 0 HE2 PHE A 872 0.531 1.496 -1.666 1.00 1.14 H new ATOM 0 HZ PHE A 872 1.749 2.666 -2.809 1.00 0.32 H new ATOM 620 N VAL A 873 -0.625 -2.402 -5.816 1.00 0.43 N ATOM 621 CA VAL A 873 -0.153 -2.374 -7.183 1.00 0.50 C ATOM 622 C VAL A 873 -1.337 -2.372 -8.135 1.00 0.54 C ATOM 623 O VAL A 873 -1.290 -1.736 -9.183 1.00 0.59 O ATOM 624 CB VAL A 873 0.741 -3.581 -7.436 1.00 0.55 C ATOM 625 CG1 VAL A 873 0.338 -4.718 -6.526 1.00 0.53 C ATOM 626 CG2 VAL A 873 0.602 -4.024 -8.873 1.00 0.63 C ATOM 0 H VAL A 873 -0.007 -2.892 -5.169 1.00 0.43 H new ATOM 0 HA VAL A 873 0.427 -1.467 -7.353 1.00 0.50 H new ATOM 0 HB VAL A 873 1.776 -3.304 -7.235 1.00 0.55 H new ATOM 0 HG11 VAL A 873 0.981 -5.578 -6.712 1.00 0.53 H new ATOM 0 HG12 VAL A 873 0.441 -4.406 -5.487 1.00 0.53 H new ATOM 0 HG13 VAL A 873 -0.699 -4.991 -6.722 1.00 0.53 H new ATOM 0 HG21 VAL A 873 1.243 -4.888 -9.051 1.00 0.63 H new ATOM 0 HG22 VAL A 873 -0.435 -4.294 -9.072 1.00 0.63 H new ATOM 0 HG23 VAL A 873 0.898 -3.210 -9.535 1.00 0.63 H new ATOM 636 N ALA A 874 -2.403 -3.085 -7.768 1.00 0.53 N ATOM 637 CA ALA A 874 -3.592 -3.163 -8.589 1.00 0.58 C ATOM 638 C ALA A 874 -4.160 -1.770 -8.804 1.00 0.59 C ATOM 639 O ALA A 874 -4.336 -1.338 -9.927 1.00 0.70 O ATOM 640 CB ALA A 874 -4.617 -4.067 -7.914 1.00 0.57 C ATOM 0 H ALA A 874 -2.458 -3.617 -6.899 1.00 0.53 H new ATOM 0 HA ALA A 874 -3.341 -3.586 -9.562 1.00 0.58 H new ATOM 0 HB1 ALA A 874 -5.513 -4.126 -8.532 1.00 0.57 H new ATOM 0 HB2 ALA A 874 -4.196 -5.065 -7.789 1.00 0.57 H new ATOM 0 HB3 ALA A 874 -4.876 -3.658 -6.938 1.00 0.57 H new ATOM 646 N PHE A 875 -4.447 -1.065 -7.724 1.00 0.52 N ATOM 647 CA PHE A 875 -4.993 0.273 -7.802 1.00 0.54 C ATOM 648 C PHE A 875 -4.393 1.006 -8.991 1.00 0.58 C ATOM 649 O PHE A 875 -5.111 1.635 -9.761 1.00 0.64 O ATOM 650 CB PHE A 875 -4.700 1.017 -6.504 1.00 0.49 C ATOM 651 CG PHE A 875 -5.234 0.320 -5.278 1.00 0.44 C ATOM 652 CD1 PHE A 875 -5.581 -0.117 -4.809 1.00 1.30 C ATOM 653 CD2 PHE A 875 -5.383 0.111 -4.610 1.00 1.25 C ATOM 654 CE1 PHE A 875 -6.076 -0.762 -3.673 1.00 1.28 C ATOM 655 CE2 PHE A 875 -5.878 -0.534 -3.473 1.00 1.25 C ATOM 656 CZ PHE A 875 -6.225 -0.971 -3.004 1.00 0.39 C ATOM 0 H PHE A 875 -4.308 -1.405 -6.772 1.00 0.52 H new ATOM 0 HA PHE A 875 -6.073 0.222 -7.940 1.00 0.54 H new ATOM 0 HB2 PHE A 875 -3.622 1.141 -6.401 1.00 0.49 H new ATOM 0 HB3 PHE A 875 -5.132 2.016 -6.562 1.00 0.49 H new ATOM 0 HD1 PHE A 875 -6.106 -0.712 -5.542 1.00 1.30 H new ATOM 0 HD2 PHE A 875 -4.762 0.832 -4.099 1.00 1.25 H new ATOM 0 HE1 PHE A 875 -6.697 -1.483 -4.184 1.00 1.28 H new ATOM 0 HE2 PHE A 875 -5.353 0.061 -2.740 1.00 1.25 H new ATOM 0 HZ PHE A 875 -6.607 -1.468 -2.124 1.00 0.39 H new ATOM 666 N ASP A 876 -3.071 0.925 -9.140 1.00 0.57 N ATOM 667 CA ASP A 876 -2.382 1.580 -10.232 1.00 0.61 C ATOM 668 C ASP A 876 -1.005 2.033 -9.776 1.00 0.56 C ATOM 669 O ASP A 876 -0.333 2.785 -10.475 1.00 0.58 O ATOM 670 CB ASP A 876 -3.208 2.766 -10.713 1.00 0.66 C ATOM 671 CG ASP A 876 -4.066 2.383 -11.905 1.00 0.73 C ATOM 672 OD1 ASP A 876 -4.183 2.015 -12.408 1.00 1.43 O ATOM 673 OD2 ASP A 876 -4.588 2.466 -12.290 1.00 1.19 O ATOM 0 H ASP A 876 -2.460 0.407 -8.509 1.00 0.57 H new ATOM 0 HA ASP A 876 -2.257 0.881 -11.059 1.00 0.61 H new ATOM 0 HB2 ASP A 876 -3.843 3.124 -9.903 1.00 0.66 H new ATOM 0 HB3 ASP A 876 -2.546 3.588 -10.986 1.00 0.66 H new ATOM 678 N GLY A 877 -0.583 1.574 -8.599 1.00 0.52 N ATOM 679 CA GLY A 877 0.710 1.937 -8.061 1.00 0.49 C ATOM 680 C GLY A 877 1.744 0.882 -8.413 1.00 0.50 C ATOM 681 O GLY A 877 1.715 0.328 -9.503 1.00 0.58 O ATOM 0 H GLY A 877 -1.126 0.948 -8.004 1.00 0.52 H new ATOM 0 HA2 GLY A 877 1.018 2.904 -8.458 1.00 0.49 H new ATOM 0 HA3 GLY A 877 0.644 2.044 -6.978 1.00 0.49 H new ATOM 685 N ASP A 878 2.659 0.605 -7.486 1.00 0.44 N ATOM 686 CA ASP A 878 3.695 -0.379 -7.702 1.00 0.47 C ATOM 687 C ASP A 878 4.229 -0.870 -6.369 1.00 0.39 C ATOM 688 O ASP A 878 4.123 -0.177 -5.367 1.00 0.34 O ATOM 689 CB ASP A 878 4.811 0.233 -8.533 1.00 0.54 C ATOM 690 CG ASP A 878 4.659 -0.030 -9.910 1.00 0.94 C ATOM 691 OD1 ASP A 878 4.382 -0.271 -10.438 1.00 1.51 O ATOM 692 OD2 ASP A 878 4.822 0.016 -10.408 1.00 1.62 O ATOM 0 H ASP A 878 2.696 1.058 -6.573 1.00 0.44 H new ATOM 0 HA ASP A 878 3.281 -1.231 -8.241 1.00 0.47 H new ATOM 0 HB2 ASP A 878 4.832 1.311 -8.371 1.00 0.54 H new ATOM 0 HB3 ASP A 878 5.770 -0.159 -8.194 1.00 0.54 H new ATOM 697 N LEU A 879 4.804 -2.070 -6.358 1.00 0.42 N ATOM 698 CA LEU A 879 5.350 -2.646 -5.151 1.00 0.38 C ATOM 699 C LEU A 879 6.755 -3.166 -5.413 1.00 0.40 C ATOM 700 O LEU A 879 6.967 -3.950 -6.324 1.00 0.52 O ATOM 701 CB LEU A 879 4.440 -3.768 -4.671 1.00 0.43 C ATOM 702 CG LEU A 879 3.170 -3.298 -4.292 1.00 0.52 C ATOM 703 CD1 LEU A 879 2.500 -3.450 -3.709 1.00 1.28 C ATOM 704 CD2 LEU A 879 2.751 -2.579 -3.955 1.00 1.11 C ATOM 0 H LEU A 879 4.900 -2.660 -7.184 1.00 0.42 H new ATOM 0 HA LEU A 879 5.408 -1.883 -4.374 1.00 0.38 H new ATOM 0 HB2 LEU A 879 4.330 -4.508 -5.464 1.00 0.43 H new ATOM 0 HB3 LEU A 879 4.905 -4.274 -3.825 1.00 0.43 H new ATOM 0 HG LEU A 879 3.557 -3.673 -5.240 1.00 0.52 H new ATOM 0 HD11 LEU A 879 1.700 -2.729 -3.878 1.00 1.28 H new ATOM 0 HD12 LEU A 879 2.115 -4.459 -3.853 1.00 1.28 H new ATOM 0 HD13 LEU A 879 2.874 -3.346 -2.690 1.00 1.28 H new ATOM 0 HD21 LEU A 879 1.685 -2.788 -3.864 1.00 1.11 H new ATOM 0 HD22 LEU A 879 3.160 -2.347 -2.972 1.00 1.11 H new ATOM 0 HD23 LEU A 879 2.898 -1.728 -4.620 1.00 1.11 H new ATOM 716 N VAL A 880 7.716 -2.726 -4.610 1.00 0.31 N ATOM 717 CA VAL A 880 9.094 -3.147 -4.758 1.00 0.33 C ATOM 718 C VAL A 880 9.473 -4.073 -3.617 1.00 0.35 C ATOM 719 O VAL A 880 9.047 -3.884 -2.509 1.00 0.47 O ATOM 720 CB VAL A 880 10.000 -1.923 -4.783 1.00 0.28 C ATOM 721 CG1 VAL A 880 10.900 -1.979 -6.007 1.00 0.32 C ATOM 722 CG2 VAL A 880 9.150 -0.665 -4.837 1.00 0.30 C ATOM 0 H VAL A 880 7.559 -2.071 -3.844 1.00 0.31 H new ATOM 0 HA VAL A 880 9.214 -3.689 -5.696 1.00 0.33 H new ATOM 0 HB VAL A 880 10.614 -1.909 -3.883 1.00 0.28 H new ATOM 0 HG11 VAL A 880 11.547 -1.102 -6.023 1.00 0.32 H new ATOM 0 HG12 VAL A 880 11.511 -2.881 -5.968 1.00 0.32 H new ATOM 0 HG13 VAL A 880 10.288 -1.994 -6.909 1.00 0.32 H new ATOM 0 HG21 VAL A 880 9.798 0.211 -4.855 1.00 0.30 H new ATOM 0 HG22 VAL A 880 8.535 -0.680 -5.737 1.00 0.30 H new ATOM 0 HG23 VAL A 880 8.507 -0.623 -3.958 1.00 0.30 H new ATOM 732 N GLN A 881 10.276 -5.077 -3.890 1.00 0.40 N ATOM 733 CA GLN A 881 10.706 -6.026 -2.887 1.00 0.43 C ATOM 734 C GLN A 881 11.675 -5.358 -1.926 1.00 0.39 C ATOM 735 O GLN A 881 12.606 -4.680 -2.351 1.00 0.37 O ATOM 736 CB GLN A 881 11.362 -7.220 -3.568 1.00 0.51 C ATOM 737 CG GLN A 881 10.456 -7.729 -4.674 1.00 0.61 C ATOM 738 CD GLN A 881 11.210 -8.182 -5.816 1.00 0.82 C ATOM 739 OE1 GLN A 881 11.795 -8.332 -6.250 1.00 1.32 O ATOM 740 NE2 GLN A 881 11.195 -8.401 -6.302 1.00 1.58 N ATOM 0 H GLN A 881 10.652 -5.259 -4.821 1.00 0.40 H new ATOM 0 HA GLN A 881 9.844 -6.375 -2.319 1.00 0.43 H new ATOM 0 HB2 GLN A 881 12.330 -6.932 -3.979 1.00 0.51 H new ATOM 0 HB3 GLN A 881 11.547 -8.011 -2.841 1.00 0.51 H new ATOM 0 HG2 GLN A 881 9.843 -8.547 -4.295 1.00 0.61 H new ATOM 0 HG3 GLN A 881 9.774 -6.935 -4.980 1.00 0.61 H new ATOM 0 HE21 GLN A 881 10.300 -8.656 -6.719 1.00 1.58 H new ATOM 0 HE22 GLN A 881 12.062 -8.565 -6.815 1.00 1.58 H new ATOM 749 N GLU A 882 11.456 -5.552 -0.626 1.00 0.40 N ATOM 750 CA GLU A 882 12.312 -4.969 0.384 1.00 0.39 C ATOM 751 C GLU A 882 13.705 -4.743 -0.181 1.00 0.40 C ATOM 752 O GLU A 882 14.119 -3.607 -0.383 1.00 0.37 O ATOM 753 CB GLU A 882 12.364 -5.890 1.595 1.00 0.46 C ATOM 754 CG GLU A 882 13.207 -5.247 2.684 1.00 0.51 C ATOM 755 CD GLU A 882 13.960 -6.295 3.463 1.00 0.66 C ATOM 756 OE1 GLU A 882 14.247 -6.838 3.582 1.00 1.31 O ATOM 757 OE2 GLU A 882 14.235 -6.533 3.925 1.00 1.31 O ATOM 0 H GLU A 882 10.688 -6.112 -0.255 1.00 0.40 H new ATOM 0 HA GLU A 882 11.909 -4.004 0.692 1.00 0.39 H new ATOM 0 HB2 GLU A 882 11.356 -6.080 1.965 1.00 0.46 H new ATOM 0 HB3 GLU A 882 12.787 -6.854 1.314 1.00 0.46 H new ATOM 0 HG2 GLU A 882 13.910 -4.543 2.239 1.00 0.51 H new ATOM 0 HG3 GLU A 882 12.567 -4.676 3.357 1.00 0.51 H new ATOM 764 N PHE A 883 14.430 -5.830 -0.438 1.00 0.46 N ATOM 765 CA PHE A 883 15.770 -5.743 -0.979 1.00 0.48 C ATOM 766 C PHE A 883 15.722 -5.175 -2.387 1.00 0.45 C ATOM 767 O PHE A 883 16.693 -5.265 -3.125 1.00 0.50 O ATOM 768 CB PHE A 883 16.408 -7.126 -0.976 1.00 0.56 C ATOM 769 CG PHE A 883 15.791 -8.074 -1.968 1.00 0.60 C ATOM 770 CD1 PHE A 883 15.398 -8.551 -2.373 1.00 1.26 C ATOM 771 CD2 PHE A 883 15.614 -8.476 -2.484 1.00 1.45 C ATOM 772 CE1 PHE A 883 14.826 -9.431 -3.293 1.00 1.26 C ATOM 773 CE2 PHE A 883 15.042 -9.355 -3.404 1.00 1.51 C ATOM 774 CZ PHE A 883 14.648 -9.832 -3.809 1.00 0.72 C ATOM 0 H PHE A 883 14.103 -6.783 -0.277 1.00 0.46 H new ATOM 0 HA PHE A 883 16.373 -5.077 -0.361 1.00 0.48 H new ATOM 0 HB2 PHE A 883 17.472 -7.027 -1.193 1.00 0.56 H new ATOM 0 HB3 PHE A 883 16.325 -7.554 0.023 1.00 0.56 H new ATOM 0 HD1 PHE A 883 14.603 -8.649 -1.649 1.00 1.26 H new ATOM 0 HD2 PHE A 883 16.487 -8.260 -3.082 1.00 1.45 H new ATOM 0 HE1 PHE A 883 13.960 -9.657 -2.688 1.00 1.26 H new ATOM 0 HE2 PHE A 883 15.838 -9.258 -4.128 1.00 1.51 H new ATOM 0 HZ PHE A 883 14.212 -10.510 -4.527 1.00 0.72 H new ATOM 784 N ASP A 884 14.588 -4.589 -2.758 1.00 0.40 N ATOM 785 CA ASP A 884 14.420 -4.012 -4.073 1.00 0.40 C ATOM 786 C ASP A 884 13.539 -2.778 -3.984 1.00 0.33 C ATOM 787 O ASP A 884 12.320 -2.876 -4.070 1.00 0.34 O ATOM 788 CB ASP A 884 13.805 -5.047 -5.006 1.00 0.46 C ATOM 789 CG ASP A 884 14.751 -6.215 -5.217 1.00 0.54 C ATOM 790 OD1 ASP A 884 15.369 -6.459 -5.226 1.00 1.19 O ATOM 791 OD2 ASP A 884 14.838 -6.843 -5.364 1.00 1.23 O ATOM 0 H ASP A 884 13.769 -4.505 -2.155 1.00 0.40 H new ATOM 0 HA ASP A 884 15.390 -3.714 -4.471 1.00 0.40 H new ATOM 0 HB2 ASP A 884 12.865 -5.406 -4.588 1.00 0.46 H new ATOM 0 HB3 ASP A 884 13.572 -4.585 -5.965 1.00 0.46 H new ATOM 796 N MET A 885 14.158 -1.613 -3.809 1.00 0.31 N ATOM 797 CA MET A 885 13.425 -0.371 -3.707 1.00 0.28 C ATOM 798 C MET A 885 14.239 0.759 -4.316 1.00 0.30 C ATOM 799 O MET A 885 13.703 1.625 -4.973 1.00 0.44 O ATOM 800 CB MET A 885 13.115 -0.084 -2.245 1.00 0.25 C ATOM 801 CG MET A 885 14.114 -0.808 -1.365 1.00 0.32 C ATOM 802 SD MET A 885 13.583 -1.021 0.272 1.00 0.77 S ATOM 803 CE MET A 885 12.341 -2.021 0.321 1.00 0.31 C ATOM 0 H MET A 885 15.170 -1.512 -3.736 1.00 0.31 H new ATOM 0 HA MET A 885 12.486 -0.453 -4.255 1.00 0.28 H new ATOM 0 HB2 MET A 885 13.159 0.989 -2.057 1.00 0.25 H new ATOM 0 HB3 MET A 885 12.102 -0.408 -2.007 1.00 0.25 H new ATOM 0 HG2 MET A 885 14.324 -1.786 -1.799 1.00 0.32 H new ATOM 0 HG3 MET A 885 15.052 -0.252 -1.363 1.00 0.32 H new ATOM 0 HE1 MET A 885 12.524 -2.792 1.070 1.00 0.31 H new ATOM 0 HE2 MET A 885 11.439 -1.468 0.582 1.00 0.31 H new ATOM 0 HE3 MET A 885 12.211 -2.487 -0.656 1.00 0.31 H new ATOM 813 N THR A 886 15.538 0.749 -4.097 1.00 0.29 N ATOM 814 CA THR A 886 16.415 1.772 -4.626 1.00 0.33 C ATOM 815 C THR A 886 15.630 2.708 -5.527 1.00 0.37 C ATOM 816 O THR A 886 15.676 3.921 -5.355 1.00 0.41 O ATOM 817 CB THR A 886 17.558 1.116 -5.392 1.00 0.36 C ATOM 818 OG1 THR A 886 17.104 0.726 -6.665 1.00 0.38 O ATOM 819 CG2 THR A 886 18.043 -0.108 -4.629 1.00 0.37 C ATOM 0 H THR A 886 16.014 0.033 -3.548 1.00 0.29 H new ATOM 0 HA THR A 886 16.834 2.356 -3.806 1.00 0.33 H new ATOM 0 HB THR A 886 18.379 1.825 -5.500 1.00 0.36 H new ATOM 0 HG1 THR A 886 17.838 0.306 -7.160 1.00 0.38 H new ATOM 0 HG21 THR A 886 18.860 -0.578 -5.176 1.00 0.37 H new ATOM 0 HG22 THR A 886 18.393 0.194 -3.642 1.00 0.37 H new ATOM 0 HG23 THR A 886 17.223 -0.818 -4.522 1.00 0.37 H new ATOM 827 N SER A 887 14.906 2.141 -6.492 1.00 0.38 N ATOM 828 CA SER A 887 14.115 2.926 -7.413 1.00 0.44 C ATOM 829 C SER A 887 12.678 3.009 -6.920 1.00 0.42 C ATOM 830 O SER A 887 11.900 3.825 -7.402 1.00 0.47 O ATOM 831 CB SER A 887 14.175 2.296 -8.797 1.00 0.49 C ATOM 832 OG SER A 887 15.081 3.014 -9.600 1.00 0.57 O ATOM 0 H SER A 887 14.857 1.134 -6.649 1.00 0.38 H new ATOM 0 HA SER A 887 14.516 3.938 -7.471 1.00 0.44 H new ATOM 0 HB2 SER A 887 14.486 1.254 -8.721 1.00 0.49 H new ATOM 0 HB3 SER A 887 13.185 2.300 -9.254 1.00 0.49 H new ATOM 0 HG SER A 887 15.121 2.608 -10.491 1.00 0.57 H new ATOM 838 N ALA A 888 12.327 2.161 -5.956 1.00 0.34 N ATOM 839 CA ALA A 888 10.989 2.142 -5.404 1.00 0.31 C ATOM 840 C ALA A 888 10.538 3.559 -5.097 1.00 0.34 C ATOM 841 O ALA A 888 11.240 4.509 -5.367 1.00 0.47 O ATOM 842 CB ALA A 888 10.972 1.286 -4.144 1.00 0.27 C ATOM 0 H ALA A 888 12.961 1.476 -5.544 1.00 0.34 H new ATOM 0 HA ALA A 888 10.299 1.711 -6.130 1.00 0.31 H new ATOM 0 HB1 ALA A 888 9.965 1.271 -3.728 1.00 0.27 H new ATOM 0 HB2 ALA A 888 11.278 0.269 -4.391 1.00 0.27 H new ATOM 0 HB3 ALA A 888 11.662 1.704 -3.411 1.00 0.27 H new ATOM 848 N THR A 889 9.362 3.702 -4.532 1.00 0.36 N ATOM 849 CA THR A 889 8.829 5.003 -4.193 1.00 0.42 C ATOM 850 C THR A 889 8.269 4.988 -2.786 1.00 0.35 C ATOM 851 O THR A 889 8.470 5.929 -2.028 1.00 0.39 O ATOM 852 CB THR A 889 7.753 5.381 -5.191 1.00 0.53 C ATOM 853 OG1 THR A 889 7.822 6.754 -5.447 1.00 0.68 O ATOM 854 CG2 THR A 889 6.391 5.045 -4.620 1.00 0.51 C ATOM 0 H THR A 889 8.748 2.923 -4.294 1.00 0.36 H new ATOM 0 HA THR A 889 9.627 5.744 -4.234 1.00 0.42 H new ATOM 0 HB THR A 889 7.905 4.826 -6.117 1.00 0.53 H new ATOM 0 HG1 THR A 889 6.919 7.106 -5.590 1.00 0.68 H new ATOM 0 HG21 THR A 889 5.618 5.317 -5.339 1.00 0.51 H new ATOM 0 HG22 THR A 889 6.336 3.976 -4.415 1.00 0.51 H new ATOM 0 HG23 THR A 889 6.238 5.600 -3.694 1.00 0.51 H new ATOM 862 N HIS A 890 7.565 3.916 -2.436 1.00 0.29 N ATOM 863 CA HIS A 890 6.980 3.789 -1.123 1.00 0.29 C ATOM 864 C HIS A 890 7.443 2.498 -0.468 1.00 0.24 C ATOM 865 O HIS A 890 7.888 1.581 -1.148 1.00 0.21 O ATOM 866 CB HIS A 890 5.467 3.818 -1.239 1.00 0.38 C ATOM 867 CG HIS A 890 4.911 5.183 -1.454 1.00 0.34 C ATOM 868 ND1 HIS A 890 5.184 6.045 -2.414 1.00 0.54 N ATOM 869 CD2 HIS A 890 4.042 5.792 -0.730 1.00 0.58 C ATOM 870 CE1 HIS A 890 4.489 7.152 -2.266 1.00 0.48 C ATOM 871 NE2 HIS A 890 3.779 7.046 -1.254 1.00 0.57 N ATOM 0 HA HIS A 890 7.302 4.623 -0.499 1.00 0.29 H new ATOM 0 HB2 HIS A 890 5.162 3.176 -2.066 1.00 0.38 H new ATOM 0 HB3 HIS A 890 5.033 3.397 -0.332 1.00 0.38 H new ATOM 0 HD2 HIS A 890 3.583 5.385 0.159 1.00 0.58 H new ATOM 0 HE1 HIS A 890 4.530 8.012 -2.918 1.00 0.48 H new ATOM 0 HE2 HIS A 890 3.132 7.742 -0.883 1.00 0.57 H new ATOM 879 N VAL A 891 7.336 2.430 0.858 1.00 0.26 N ATOM 880 CA VAL A 891 7.743 1.256 1.598 1.00 0.26 C ATOM 881 C VAL A 891 6.870 1.099 2.832 1.00 0.31 C ATOM 882 O VAL A 891 6.757 2.009 3.630 1.00 0.45 O ATOM 883 CB VAL A 891 9.212 1.383 1.985 1.00 0.29 C ATOM 884 CG1 VAL A 891 10.084 1.163 0.756 1.00 0.31 C ATOM 885 CG2 VAL A 891 9.470 2.774 2.546 1.00 0.33 C ATOM 0 H VAL A 891 6.967 3.184 1.437 1.00 0.26 H new ATOM 0 HA VAL A 891 7.622 0.369 0.977 1.00 0.26 H new ATOM 0 HB VAL A 891 9.454 0.635 2.740 1.00 0.29 H new ATOM 0 HG11 VAL A 891 11.134 1.254 1.034 1.00 0.31 H new ATOM 0 HG12 VAL A 891 9.900 0.167 0.353 1.00 0.31 H new ATOM 0 HG13 VAL A 891 9.843 1.910 0.000 1.00 0.31 H new ATOM 0 HG21 VAL A 891 10.520 2.866 2.823 1.00 0.33 H new ATOM 0 HG22 VAL A 891 9.227 3.522 1.791 1.00 0.33 H new ATOM 0 HG23 VAL A 891 8.847 2.932 3.427 1.00 0.33 H new ATOM 895 N LEU A 892 6.251 -0.061 2.989 1.00 0.27 N ATOM 896 CA LEU A 892 5.393 -0.331 4.124 1.00 0.31 C ATOM 897 C LEU A 892 6.239 -0.672 5.335 1.00 0.42 C ATOM 898 O LEU A 892 7.046 -1.589 5.295 1.00 0.45 O ATOM 899 CB LEU A 892 4.448 -1.474 3.787 1.00 0.29 C ATOM 900 CG LEU A 892 3.029 -1.101 4.189 1.00 0.27 C ATOM 901 CD1 LEU A 892 2.100 -1.268 3.010 1.00 0.31 C ATOM 902 CD2 LEU A 892 2.562 -1.995 5.315 1.00 0.34 C ATOM 0 H LEU A 892 6.331 -0.838 2.333 1.00 0.27 H new ATOM 0 HA LEU A 892 4.800 0.554 4.355 1.00 0.31 H new ATOM 0 HB2 LEU A 892 4.489 -1.690 2.719 1.00 0.29 H new ATOM 0 HB3 LEU A 892 4.758 -2.380 4.308 1.00 0.29 H new ATOM 0 HG LEU A 892 3.019 -0.062 4.518 1.00 0.27 H new ATOM 0 HD11 LEU A 892 1.086 -0.999 3.305 1.00 0.31 H new ATOM 0 HD12 LEU A 892 2.425 -0.620 2.196 1.00 0.31 H new ATOM 0 HD13 LEU A 892 2.118 -2.306 2.677 1.00 0.31 H new ATOM 0 HD21 LEU A 892 1.545 -1.723 5.598 1.00 0.34 H new ATOM 0 HD22 LEU A 892 2.581 -3.034 4.986 1.00 0.34 H new ATOM 0 HD23 LEU A 892 3.222 -1.874 6.174 1.00 0.34 H new ATOM 914 N GLY A 893 6.053 0.068 6.416 1.00 0.54 N ATOM 915 CA GLY A 893 6.800 -0.164 7.629 1.00 0.66 C ATOM 916 C GLY A 893 8.220 -0.019 7.447 1.00 0.52 C ATOM 917 O GLY A 893 8.577 -0.603 7.118 1.00 1.19 O ATOM 0 H GLY A 893 5.386 0.837 6.472 1.00 0.54 H new ATOM 0 HA2 GLY A 893 6.464 0.534 8.396 1.00 0.66 H new ATOM 0 HA3 GLY A 893 6.586 -1.168 7.995 1.00 0.66 H new ATOM 921 N SER A 894 9.031 0.763 7.664 1.00 0.77 N ATOM 922 CA SER A 894 10.406 0.979 7.524 1.00 0.57 C ATOM 923 C SER A 894 10.721 1.546 6.151 1.00 0.50 C ATOM 924 O SER A 894 9.852 1.618 5.295 1.00 0.51 O ATOM 925 CB SER A 894 11.106 -0.298 7.767 1.00 0.56 C ATOM 926 OG SER A 894 11.003 -0.661 9.083 1.00 0.73 O ATOM 0 HA SER A 894 10.749 1.714 8.252 1.00 0.57 H new ATOM 0 HB2 SER A 894 10.681 -1.078 7.135 1.00 0.56 H new ATOM 0 HB3 SER A 894 12.156 -0.201 7.492 1.00 0.56 H new ATOM 0 HG SER A 894 11.471 -1.510 9.226 1.00 0.73 H new ATOM 932 N ARG A 895 11.971 1.948 5.944 1.00 0.46 N ATOM 933 CA ARG A 895 12.395 2.506 4.680 1.00 0.41 C ATOM 934 C ARG A 895 13.800 2.029 4.353 1.00 0.40 C ATOM 935 O ARG A 895 14.140 1.853 3.189 1.00 0.37 O ATOM 936 CB ARG A 895 12.345 4.026 4.754 1.00 0.46 C ATOM 937 CG ARG A 895 13.129 4.500 5.970 1.00 0.54 C ATOM 938 CD ARG A 895 13.577 5.885 5.785 1.00 0.67 C ATOM 939 NE ARG A 895 14.425 6.300 6.414 1.00 1.15 N ATOM 940 CZ ARG A 895 14.918 7.275 6.671 1.00 1.33 C ATOM 941 NH1 ARG A 895 14.639 7.916 6.350 1.00 1.49 N ATOM 942 NH2 ARG A 895 15.690 7.610 7.250 1.00 2.06 N ATOM 0 H ARG A 895 12.708 1.894 6.647 1.00 0.46 H new ATOM 0 HA ARG A 895 11.725 2.172 3.888 1.00 0.41 H new ATOM 0 HB2 ARG A 895 12.764 4.459 3.846 1.00 0.46 H new ATOM 0 HB3 ARG A 895 11.311 4.364 4.820 1.00 0.46 H new ATOM 0 HG2 ARG A 895 12.506 4.429 6.862 1.00 0.54 H new ATOM 0 HG3 ARG A 895 13.990 3.851 6.130 1.00 0.54 H new ATOM 0 HD2 ARG A 895 13.867 5.994 4.740 1.00 0.67 H new ATOM 0 HD3 ARG A 895 12.712 6.528 5.944 1.00 0.67 H new ATOM 0 HE ARG A 895 14.892 5.539 6.907 1.00 1.15 H new ATOM 0 HH11 ARG A 895 13.845 7.863 5.712 1.00 1.49 H new ATOM 0 HH12 ARG A 895 15.063 8.819 6.562 1.00 1.49 H new ATOM 0 HH21 ARG A 895 16.241 6.949 7.797 1.00 2.06 H new ATOM 0 HH22 ARG A 895 15.909 8.606 7.281 1.00 2.06 H new ATOM 956 N ASP A 896 14.616 1.819 5.385 1.00 0.46 N ATOM 957 CA ASP A 896 15.977 1.364 5.202 1.00 0.48 C ATOM 958 C ASP A 896 16.168 0.873 3.779 1.00 0.43 C ATOM 959 O ASP A 896 16.736 1.576 2.949 1.00 0.43 O ATOM 960 CB ASP A 896 16.280 0.256 6.202 1.00 0.53 C ATOM 961 CG ASP A 896 17.232 -0.561 5.841 1.00 0.90 C ATOM 962 OD1 ASP A 896 17.538 -0.840 5.610 1.00 1.74 O ATOM 963 OD2 ASP A 896 17.636 -0.892 5.803 1.00 1.43 O ATOM 0 H ASP A 896 14.348 1.960 6.359 1.00 0.46 H new ATOM 0 HA ASP A 896 16.667 2.190 5.375 1.00 0.48 H new ATOM 0 HB2 ASP A 896 16.552 0.710 7.155 1.00 0.53 H new ATOM 0 HB3 ASP A 896 15.370 -0.320 6.371 1.00 0.53 H new ATOM 968 N LYS A 897 15.692 -0.339 3.497 1.00 0.41 N ATOM 969 CA LYS A 897 15.813 -0.915 2.177 1.00 0.40 C ATOM 970 C LYS A 897 15.779 0.184 1.127 1.00 0.38 C ATOM 971 O LYS A 897 16.441 0.083 0.100 1.00 0.40 O ATOM 972 CB LYS A 897 14.682 -1.910 1.953 1.00 0.39 C ATOM 973 CG LYS A 897 13.721 -1.862 3.134 1.00 0.39 C ATOM 974 CD LYS A 897 12.790 -0.666 2.984 1.00 0.35 C ATOM 975 CE LYS A 897 12.167 -0.336 4.334 1.00 0.39 C ATOM 976 NZ LYS A 897 10.775 0.082 4.185 1.00 0.44 N ATOM 0 H LYS A 897 15.218 -0.936 4.175 1.00 0.41 H new ATOM 0 HA LYS A 897 16.765 -1.440 2.092 1.00 0.40 H new ATOM 0 HB2 LYS A 897 14.153 -1.673 1.030 1.00 0.39 H new ATOM 0 HB3 LYS A 897 15.086 -2.916 1.840 1.00 0.39 H new ATOM 0 HG2 LYS A 897 13.141 -2.784 3.182 1.00 0.39 H new ATOM 0 HG3 LYS A 897 14.279 -1.787 4.067 1.00 0.39 H new ATOM 0 HD2 LYS A 897 13.343 0.194 2.607 1.00 0.35 H new ATOM 0 HD3 LYS A 897 12.010 -0.888 2.256 1.00 0.35 H new ATOM 0 HE2 LYS A 897 12.220 -1.209 4.985 1.00 0.39 H new ATOM 0 HE3 LYS A 897 12.738 0.457 4.817 1.00 0.39 H new ATOM 0 HZ1 LYS A 897 10.256 -0.120 5.063 1.00 0.44 H new ATOM 0 HZ2 LYS A 897 10.738 1.103 3.988 1.00 0.44 H new ATOM 0 HZ3 LYS A 897 10.339 -0.439 3.397 1.00 0.44 H new ATOM 990 N ASN A 898 15.005 1.236 1.389 1.00 0.36 N ATOM 991 CA ASN A 898 14.890 2.346 0.467 1.00 0.35 C ATOM 992 C ASN A 898 14.399 3.581 1.202 1.00 0.37 C ATOM 993 O ASN A 898 13.201 3.745 1.415 1.00 0.35 O ATOM 994 CB ASN A 898 13.933 1.974 -0.658 1.00 0.33 C ATOM 995 CG ASN A 898 14.445 2.398 -1.960 1.00 0.61 C ATOM 996 OD1 ASN A 898 15.491 2.351 -2.102 1.00 1.19 O ATOM 997 ND2 ASN A 898 13.704 2.812 -2.914 1.00 0.39 N ATOM 0 H ASN A 898 14.449 1.335 2.238 1.00 0.36 H new ATOM 0 HA ASN A 898 15.867 2.568 0.039 1.00 0.35 H new ATOM 0 HB2 ASN A 898 13.776 0.895 -0.662 1.00 0.33 H new ATOM 0 HB3 ASN A 898 12.962 2.437 -0.479 1.00 0.33 H new ATOM 0 HD21 ASN A 898 14.123 3.093 -3.801 1.00 0.39 H new ATOM 0 HD22 ASN A 898 12.693 2.862 -2.790 1.00 0.39 H new ATOM 1004 N PRO A 899 15.330 4.453 1.589 1.00 0.42 N ATOM 1005 CA PRO A 899 15.050 5.681 2.296 1.00 0.47 C ATOM 1006 C PRO A 899 14.408 6.680 1.348 1.00 0.48 C ATOM 1007 O PRO A 899 13.896 7.707 1.780 1.00 0.53 O ATOM 1008 CB PRO A 899 16.412 6.175 2.772 1.00 0.54 C ATOM 1009 CG PRO A 899 17.359 5.644 1.701 1.00 0.52 C ATOM 1010 CD PRO A 899 16.747 4.292 1.356 1.00 0.46 C ATOM 0 HA PRO A 899 14.360 5.545 3.128 1.00 0.47 H new ATOM 0 HB2 PRO A 899 16.447 7.262 2.839 1.00 0.54 H new ATOM 0 HB3 PRO A 899 16.660 5.787 3.760 1.00 0.54 H new ATOM 0 HG2 PRO A 899 17.401 6.303 0.834 1.00 0.52 H new ATOM 0 HG3 PRO A 899 18.378 5.544 2.075 1.00 0.52 H new ATOM 0 HD2 PRO A 899 16.948 4.020 0.320 1.00 0.46 H new ATOM 0 HD3 PRO A 899 17.162 3.500 1.979 1.00 0.46 H new ATOM 1018 N ALA A 900 14.438 6.378 0.051 1.00 0.45 N ATOM 1019 CA ALA A 900 13.863 7.251 -0.950 1.00 0.47 C ATOM 1020 C ALA A 900 12.393 6.913 -1.144 1.00 0.43 C ATOM 1021 O ALA A 900 11.701 7.566 -1.919 1.00 0.47 O ATOM 1022 CB ALA A 900 14.631 7.097 -2.258 1.00 0.47 C ATOM 0 H ALA A 900 14.859 5.528 -0.325 1.00 0.45 H new ATOM 0 HA ALA A 900 13.936 8.288 -0.621 1.00 0.47 H new ATOM 0 HB1 ALA A 900 14.199 7.754 -3.013 1.00 0.47 H new ATOM 0 HB2 ALA A 900 15.676 7.364 -2.100 1.00 0.47 H new ATOM 0 HB3 ALA A 900 14.568 6.063 -2.598 1.00 0.47 H new ATOM 1028 N ALA A 901 11.916 5.890 -0.437 1.00 0.38 N ATOM 1029 CA ALA A 901 10.534 5.472 -0.535 1.00 0.35 C ATOM 1030 C ALA A 901 9.716 6.126 0.562 1.00 0.42 C ATOM 1031 O ALA A 901 10.129 7.017 1.158 1.00 0.75 O ATOM 1032 CB ALA A 901 10.456 3.957 -0.433 1.00 0.29 C ATOM 0 H ALA A 901 12.477 5.337 0.212 1.00 0.38 H new ATOM 0 HA ALA A 901 10.126 5.782 -1.497 1.00 0.35 H new ATOM 0 HB1 ALA A 901 9.416 3.640 -0.507 1.00 0.29 H new ATOM 0 HB2 ALA A 901 11.030 3.508 -1.243 1.00 0.29 H new ATOM 0 HB3 ALA A 901 10.866 3.635 0.524 1.00 0.29 H new ATOM 1038 N GLN A 902 8.553 5.682 0.829 1.00 0.42 N ATOM 1039 CA GLN A 902 7.685 6.227 1.850 1.00 0.43 C ATOM 1040 C GLN A 902 7.437 5.186 2.927 1.00 0.41 C ATOM 1041 O GLN A 902 7.111 4.044 2.624 1.00 0.39 O ATOM 1042 CB GLN A 902 6.372 6.671 1.218 1.00 0.44 C ATOM 1043 CG GLN A 902 6.437 8.111 0.875 1.00 0.60 C ATOM 1044 CD GLN A 902 6.932 8.926 2.032 1.00 0.64 C ATOM 1045 OE1 GLN A 902 6.566 8.528 3.219 1.00 0.81 O flip ATOM 1046 NE2 GLN A 902 7.633 9.897 1.855 1.00 0.59 N flip ATOM 0 H GLN A 902 8.140 4.893 0.332 1.00 0.42 H new ATOM 0 HA GLN A 902 8.162 7.092 2.311 1.00 0.43 H new ATOM 0 HB2 GLN A 902 6.173 6.084 0.322 1.00 0.44 H new ATOM 0 HB3 GLN A 902 5.547 6.490 1.907 1.00 0.44 H new ATOM 0 HG2 GLN A 902 7.096 8.253 0.019 1.00 0.60 H new ATOM 0 HG3 GLN A 902 5.448 8.461 0.578 1.00 0.60 H new ATOM 0 HE21 GLN A 902 7.894 10.171 0.908 1.00 0.59 H new ATOM 0 HE22 GLN A 902 7.962 10.441 2.653 1.00 0.59 H new ATOM 1055 N GLN A 903 7.591 5.582 4.187 1.00 0.45 N ATOM 1056 CA GLN A 903 7.383 4.682 5.299 1.00 0.47 C ATOM 1057 C GLN A 903 5.921 4.705 5.720 1.00 0.46 C ATOM 1058 O GLN A 903 5.589 5.185 6.794 1.00 0.54 O ATOM 1059 CB GLN A 903 8.284 5.094 6.455 1.00 0.56 C ATOM 1060 CG GLN A 903 9.599 4.582 6.284 1.00 0.66 C ATOM 1061 CD GLN A 903 10.481 5.662 6.460 1.00 1.07 C ATOM 1062 OE1 GLN A 903 10.766 6.124 5.470 1.00 1.16 O flip ATOM 1063 NE2 GLN A 903 10.896 6.071 7.472 1.00 1.57 N flip ATOM 0 H GLN A 903 7.861 6.528 4.457 1.00 0.45 H new ATOM 0 HA GLN A 903 7.635 3.665 5.000 1.00 0.47 H new ATOM 0 HB2 GLN A 903 8.319 6.181 6.523 1.00 0.56 H new ATOM 0 HB3 GLN A 903 7.867 4.729 7.394 1.00 0.56 H new ATOM 0 HG2 GLN A 903 9.804 3.793 7.008 1.00 0.66 H new ATOM 0 HG3 GLN A 903 9.717 4.144 5.293 1.00 0.66 H new ATOM 0 HE21 GLN A 903 10.620 5.633 8.351 1.00 1.57 H new ATOM 0 HE22 GLN A 903 11.534 6.867 7.477 1.00 1.57 H new ATOM 1072 N VAL A 904 5.048 4.183 4.869 1.00 0.39 N ATOM 1073 CA VAL A 904 3.629 4.145 5.155 1.00 0.38 C ATOM 1074 C VAL A 904 3.298 2.897 5.955 1.00 0.40 C ATOM 1075 O VAL A 904 4.155 2.043 6.154 1.00 0.42 O ATOM 1076 CB VAL A 904 2.848 4.172 3.849 1.00 0.32 C ATOM 1077 CG1 VAL A 904 3.783 4.552 2.707 1.00 0.31 C ATOM 1078 CG2 VAL A 904 2.257 2.794 3.583 1.00 0.29 C ATOM 0 H VAL A 904 5.305 3.778 3.969 1.00 0.39 H new ATOM 0 HA VAL A 904 3.350 5.016 5.748 1.00 0.38 H new ATOM 0 HB VAL A 904 2.044 4.905 3.921 1.00 0.32 H new ATOM 0 HG11 VAL A 904 3.225 4.572 1.771 1.00 0.31 H new ATOM 0 HG12 VAL A 904 4.208 5.538 2.897 1.00 0.31 H new ATOM 0 HG13 VAL A 904 4.586 3.819 2.635 1.00 0.31 H new ATOM 0 HG21 VAL A 904 1.697 2.812 2.648 1.00 0.29 H new ATOM 0 HG22 VAL A 904 3.061 2.061 3.511 1.00 0.29 H new ATOM 0 HG23 VAL A 904 1.589 2.521 4.400 1.00 0.29 H new ATOM 1088 N SER A 905 2.049 2.793 6.413 1.00 0.41 N ATOM 1089 CA SER A 905 1.613 1.651 7.186 1.00 0.44 C ATOM 1090 C SER A 905 0.349 1.068 6.579 1.00 0.42 C ATOM 1091 O SER A 905 -0.052 1.456 5.486 1.00 0.37 O ATOM 1092 CB SER A 905 1.370 2.075 8.628 1.00 0.49 C ATOM 1093 OG SER A 905 1.111 1.799 9.151 1.00 1.40 O ATOM 0 H SER A 905 1.326 3.495 6.256 1.00 0.41 H new ATOM 0 HA SER A 905 2.387 0.884 7.172 1.00 0.44 H new ATOM 0 HB2 SER A 905 2.363 2.365 8.970 1.00 0.49 H new ATOM 0 HB3 SER A 905 0.789 2.991 8.520 1.00 0.49 H new ATOM 0 HG SER A 905 1.074 2.452 9.881 1.00 1.40 H new ATOM 1099 N PRO A 906 -0.280 0.135 7.292 1.00 0.47 N ATOM 1100 CA PRO A 906 -1.494 -0.527 6.876 1.00 0.48 C ATOM 1101 C PRO A 906 -2.663 0.437 6.980 1.00 0.46 C ATOM 1102 O PRO A 906 -3.629 0.329 6.233 1.00 0.46 O ATOM 1103 CB PRO A 906 -1.659 -1.688 7.848 1.00 0.57 C ATOM 1104 CG PRO A 906 -1.005 -1.161 9.120 1.00 0.58 C ATOM 1105 CD PRO A 906 0.163 -0.344 8.580 1.00 0.53 C ATOM 0 HA PRO A 906 -1.455 -0.871 5.842 1.00 0.48 H new ATOM 0 HB2 PRO A 906 -2.708 -1.937 8.006 1.00 0.57 H new ATOM 0 HB3 PRO A 906 -1.168 -2.591 7.486 1.00 0.57 H new ATOM 0 HG2 PRO A 906 -1.691 -0.549 9.705 1.00 0.58 H new ATOM 0 HG3 PRO A 906 -0.668 -1.970 9.768 1.00 0.58 H new ATOM 0 HD2 PRO A 906 0.407 0.483 9.246 1.00 0.53 H new ATOM 0 HD3 PRO A 906 1.062 -0.954 8.487 1.00 0.53 H new ATOM 1113 N GLU A 907 -2.574 1.383 7.911 1.00 0.48 N ATOM 1114 CA GLU A 907 -3.624 2.357 8.106 1.00 0.50 C ATOM 1115 C GLU A 907 -3.635 3.346 6.952 1.00 0.46 C ATOM 1116 O GLU A 907 -4.673 3.919 6.632 1.00 0.47 O ATOM 1117 CB GLU A 907 -3.407 3.074 9.430 1.00 0.56 C ATOM 1118 CG GLU A 907 -4.027 2.450 10.470 1.00 0.81 C ATOM 1119 CD GLU A 907 -3.261 2.069 11.127 1.00 1.60 C ATOM 1120 OE1 GLU A 907 -3.028 1.903 11.260 1.00 2.39 O ATOM 1121 OE2 GLU A 907 -2.923 1.950 11.484 1.00 2.10 O ATOM 0 H GLU A 907 -1.779 1.489 8.541 1.00 0.48 H new ATOM 0 HA GLU A 907 -4.591 1.854 8.133 1.00 0.50 H new ATOM 0 HB2 GLU A 907 -2.338 3.137 9.634 1.00 0.56 H new ATOM 0 HB3 GLU A 907 -3.778 4.096 9.351 1.00 0.56 H new ATOM 0 HG2 GLU A 907 -4.676 3.146 11.002 1.00 0.81 H new ATOM 0 HG3 GLU A 907 -4.659 1.639 10.108 1.00 0.81 H new ATOM 1128 N TRP A 908 -2.474 3.546 6.326 1.00 0.43 N ATOM 1129 CA TRP A 908 -2.360 4.462 5.212 1.00 0.41 C ATOM 1130 C TRP A 908 -3.151 3.934 4.026 1.00 0.36 C ATOM 1131 O TRP A 908 -3.941 4.652 3.435 1.00 0.43 O ATOM 1132 CB TRP A 908 -0.890 4.638 4.848 1.00 0.40 C ATOM 1133 CG TRP A 908 -0.632 5.537 3.685 1.00 0.39 C ATOM 1134 CD1 TRP A 908 -0.603 6.884 3.734 1.00 0.44 C ATOM 1135 CD2 TRP A 908 -0.366 5.184 2.296 1.00 0.34 C ATOM 1136 NE1 TRP A 908 -0.339 7.385 2.479 1.00 0.44 N ATOM 1137 CE2 TRP A 908 -0.184 6.378 1.552 1.00 0.38 C ATOM 1138 CE3 TRP A 908 -0.260 3.976 1.588 1.00 0.28 C ATOM 1139 CZ2 TRP A 908 0.087 6.376 0.183 1.00 0.37 C ATOM 1140 CZ3 TRP A 908 0.013 3.963 0.215 1.00 0.27 C ATOM 1141 CH2 TRP A 908 0.186 5.158 -0.489 1.00 0.32 C ATOM 0 H TRP A 908 -1.603 3.080 6.579 1.00 0.43 H new ATOM 0 HA TRP A 908 -2.770 5.433 5.491 1.00 0.41 H new ATOM 0 HB2 TRP A 908 -0.361 5.031 5.716 1.00 0.40 H new ATOM 0 HB3 TRP A 908 -0.465 3.658 4.632 1.00 0.40 H new ATOM 0 HD1 TRP A 908 -0.762 7.479 4.621 1.00 0.44 H new ATOM 0 HE1 TRP A 908 -0.267 8.379 2.262 1.00 0.44 H new ATOM 0 HE3 TRP A 908 -0.391 3.041 2.112 1.00 0.28 H new ATOM 0 HZ2 TRP A 908 0.218 7.306 -0.350 1.00 0.37 H new ATOM 0 HZ3 TRP A 908 0.091 3.020 -0.306 1.00 0.27 H new ATOM 0 HH2 TRP A 908 0.395 5.138 -1.548 1.00 0.32 H new ATOM 1152 N ILE A 909 -2.935 2.674 3.679 1.00 0.31 N ATOM 1153 CA ILE A 909 -3.626 2.054 2.569 1.00 0.28 C ATOM 1154 C ILE A 909 -5.125 2.271 2.708 1.00 0.31 C ATOM 1155 O ILE A 909 -5.772 2.741 1.784 1.00 0.35 O ATOM 1156 CB ILE A 909 -3.296 0.567 2.533 1.00 0.27 C ATOM 1157 CG1 ILE A 909 -2.074 0.338 1.652 1.00 0.27 C ATOM 1158 CG2 ILE A 909 -4.485 -0.202 1.967 1.00 0.26 C ATOM 1159 CD1 ILE A 909 -1.000 -0.392 2.447 1.00 0.30 C ATOM 0 H ILE A 909 -2.278 2.059 4.159 1.00 0.31 H new ATOM 0 HA ILE A 909 -3.299 2.508 1.633 1.00 0.28 H new ATOM 0 HB ILE A 909 -3.084 0.216 3.543 1.00 0.27 H new ATOM 0 HG12 ILE A 909 -2.351 -0.246 0.774 1.00 0.27 H new ATOM 0 HG13 ILE A 909 -1.689 1.292 1.292 1.00 0.27 H new ATOM 0 HG21 ILE A 909 -4.251 -1.266 1.940 1.00 0.26 H new ATOM 0 HG22 ILE A 909 -5.358 -0.038 2.599 1.00 0.26 H new ATOM 0 HG23 ILE A 909 -4.697 0.148 0.957 1.00 0.26 H new ATOM 0 HD11 ILE A 909 -0.127 -0.555 1.815 1.00 0.30 H new ATOM 0 HD12 ILE A 909 -0.716 0.209 3.311 1.00 0.30 H new ATOM 0 HD13 ILE A 909 -1.388 -1.353 2.785 1.00 0.30 H new ATOM 1171 N TRP A 910 -5.677 1.929 3.867 1.00 0.35 N ATOM 1172 CA TRP A 910 -7.094 2.091 4.116 1.00 0.38 C ATOM 1173 C TRP A 910 -7.484 3.550 3.959 1.00 0.38 C ATOM 1174 O TRP A 910 -8.280 3.891 3.099 1.00 0.43 O ATOM 1175 CB TRP A 910 -7.422 1.594 5.515 1.00 0.44 C ATOM 1176 CG TRP A 910 -6.849 0.262 5.863 1.00 0.45 C ATOM 1177 CD1 TRP A 910 -6.103 -0.006 6.954 1.00 0.49 C ATOM 1178 CD2 TRP A 910 -6.958 -0.995 5.137 1.00 0.47 C ATOM 1179 NE1 TRP A 910 -5.744 -1.333 6.953 1.00 0.52 N ATOM 1180 CE2 TRP A 910 -6.246 -1.990 5.853 1.00 0.52 C ATOM 1181 CE3 TRP A 910 -7.585 -1.395 3.948 1.00 0.47 C ATOM 1182 CZ2 TRP A 910 -6.160 -3.309 5.415 1.00 0.57 C ATOM 1183 CZ3 TRP A 910 -7.505 -2.716 3.499 1.00 0.53 C ATOM 1184 CH2 TRP A 910 -6.795 -3.673 4.228 1.00 0.58 C ATOM 0 H TRP A 910 -5.155 1.536 4.650 1.00 0.35 H new ATOM 0 HA TRP A 910 -7.662 1.505 3.393 1.00 0.38 H new ATOM 0 HB2 TRP A 910 -7.063 2.327 6.238 1.00 0.44 H new ATOM 0 HB3 TRP A 910 -8.506 1.545 5.622 1.00 0.44 H new ATOM 0 HD1 TRP A 910 -5.829 0.712 7.713 1.00 0.49 H new ATOM 0 HE1 TRP A 910 -5.177 -1.775 7.677 1.00 0.52 H new ATOM 0 HE3 TRP A 910 -8.139 -0.670 3.370 1.00 0.47 H new ATOM 0 HZ2 TRP A 910 -5.609 -4.041 5.987 1.00 0.57 H new ATOM 0 HZ3 TRP A 910 -7.997 -3.000 2.580 1.00 0.53 H new ATOM 0 HH2 TRP A 910 -6.738 -4.692 3.873 1.00 0.58 H new ATOM 1195 N ALA A 911 -6.919 4.411 4.795 1.00 0.40 N ATOM 1196 CA ALA A 911 -7.210 5.826 4.747 1.00 0.44 C ATOM 1197 C ALA A 911 -7.022 6.343 3.332 1.00 0.43 C ATOM 1198 O ALA A 911 -7.756 7.212 2.889 1.00 0.50 O ATOM 1199 CB ALA A 911 -6.296 6.564 5.715 1.00 0.50 C ATOM 0 H ALA A 911 -6.251 4.144 5.519 1.00 0.40 H new ATOM 0 HA ALA A 911 -8.245 5.998 5.041 1.00 0.44 H new ATOM 0 HB1 ALA A 911 -6.514 7.631 5.680 1.00 0.50 H new ATOM 0 HB2 ALA A 911 -6.462 6.193 6.726 1.00 0.50 H new ATOM 0 HB3 ALA A 911 -5.256 6.397 5.433 1.00 0.50 H new ATOM 1205 N CYS A 912 -6.035 5.804 2.623 1.00 0.38 N ATOM 1206 CA CYS A 912 -5.751 6.207 1.264 1.00 0.38 C ATOM 1207 C CYS A 912 -6.848 5.701 0.347 1.00 0.41 C ATOM 1208 O CYS A 912 -7.618 6.452 -0.159 1.00 0.59 O ATOM 1209 CB CYS A 912 -4.396 5.659 0.841 1.00 0.36 C ATOM 1210 SG CYS A 912 -3.233 6.253 1.642 1.00 1.02 S ATOM 0 H CYS A 912 -5.415 5.077 2.980 1.00 0.38 H new ATOM 0 HA CYS A 912 -5.718 7.295 1.200 1.00 0.38 H new ATOM 0 HB2 CYS A 912 -4.395 4.575 0.960 1.00 0.36 H new ATOM 0 HB3 CYS A 912 -4.242 5.864 -0.218 1.00 0.36 H new ATOM 0 HG CYS A 912 -2.132 5.636 1.330 1.00 1.02 H new ATOM 1216 N ILE A 913 -6.918 4.424 0.135 1.00 0.46 N ATOM 1217 CA ILE A 913 -7.919 3.825 -0.717 1.00 0.51 C ATOM 1218 C ILE A 913 -9.264 4.427 -0.458 1.00 0.39 C ATOM 1219 O ILE A 913 -9.982 4.721 -1.370 1.00 0.50 O ATOM 1220 CB ILE A 913 -7.967 2.351 -0.486 1.00 0.69 C ATOM 1221 CG1 ILE A 913 -8.531 1.720 -1.017 1.00 1.36 C ATOM 1222 CG2 ILE A 913 -8.268 1.831 0.391 1.00 0.86 C ATOM 1223 CD1 ILE A 913 -8.517 0.250 -0.898 1.00 1.47 C ATOM 0 H ILE A 913 -6.275 3.751 0.552 1.00 0.46 H new ATOM 0 HA ILE A 913 -7.649 4.018 -1.755 1.00 0.51 H new ATOM 0 HB ILE A 913 -6.906 2.524 -0.666 1.00 0.69 H new ATOM 0 HG12 ILE A 913 -9.563 2.022 -0.838 1.00 1.36 H new ATOM 0 HG13 ILE A 913 -8.312 1.935 -2.063 1.00 1.36 H new ATOM 0 HG21 ILE A 913 -8.183 0.757 0.224 1.00 0.86 H new ATOM 0 HG22 ILE A 913 -7.627 2.121 1.224 1.00 0.86 H new ATOM 0 HG23 ILE A 913 -9.303 2.081 0.625 1.00 0.86 H new ATOM 0 HD11 ILE A 913 -9.233 -0.179 -1.599 1.00 1.47 H new ATOM 0 HD12 ILE A 913 -7.519 -0.124 -1.125 1.00 1.47 H new ATOM 0 HD13 ILE A 913 -8.789 -0.035 0.118 1.00 1.47 H new ATOM 1235 N ARG A 914 -9.604 4.610 0.791 1.00 0.41 N ATOM 1236 CA ARG A 914 -10.859 5.174 1.164 1.00 0.51 C ATOM 1237 C ARG A 914 -10.897 6.626 0.774 1.00 0.57 C ATOM 1238 O ARG A 914 -11.906 7.107 0.415 1.00 0.84 O ATOM 1239 CB ARG A 914 -11.051 5.030 2.644 1.00 0.68 C ATOM 1240 CG ARG A 914 -12.493 5.171 2.995 1.00 0.83 C ATOM 1241 CD ARG A 914 -12.862 5.966 3.243 1.00 1.53 C ATOM 1242 NE ARG A 914 -13.709 6.417 3.763 1.00 1.64 N ATOM 1243 CZ ARG A 914 -14.152 6.848 4.364 1.00 2.34 C ATOM 1244 NH1 ARG A 914 -13.822 6.880 4.509 1.00 3.11 N ATOM 1245 NH2 ARG A 914 -14.925 7.248 4.819 1.00 2.76 N ATOM 0 H ARG A 914 -9.006 4.367 1.580 1.00 0.41 H new ATOM 0 HA ARG A 914 -11.663 4.650 0.648 1.00 0.51 H new ATOM 0 HB2 ARG A 914 -10.683 4.058 2.972 1.00 0.68 H new ATOM 0 HB3 ARG A 914 -10.466 5.786 3.169 1.00 0.68 H new ATOM 0 HG2 ARG A 914 -13.059 4.821 2.132 1.00 0.83 H new ATOM 0 HG3 ARG A 914 -12.685 4.471 3.808 1.00 0.83 H new ATOM 0 HD2 ARG A 914 -12.029 6.416 3.784 1.00 1.53 H new ATOM 0 HD3 ARG A 914 -12.925 6.470 2.278 1.00 1.53 H new ATOM 0 HE ARG A 914 -14.465 6.167 3.126 1.00 1.64 H new ATOM 0 HH11 ARG A 914 -13.016 6.467 4.039 1.00 3.11 H new ATOM 0 HH12 ARG A 914 -13.698 7.383 5.388 1.00 3.11 H new ATOM 0 HH21 ARG A 914 -15.856 7.163 4.412 1.00 2.76 H new ATOM 0 HH22 ARG A 914 -14.796 7.748 5.699 1.00 2.76 H new ATOM 1259 N LYS A 915 -9.795 7.324 0.845 1.00 0.49 N ATOM 1260 CA LYS A 915 -9.710 8.714 0.500 1.00 0.59 C ATOM 1261 C LYS A 915 -9.615 8.869 -1.005 1.00 0.61 C ATOM 1262 O LYS A 915 -9.693 9.968 -1.519 1.00 0.73 O ATOM 1263 CB LYS A 915 -8.505 9.327 1.188 1.00 0.64 C ATOM 1264 CG LYS A 915 -8.778 9.469 2.675 1.00 0.67 C ATOM 1265 CD LYS A 915 -9.683 10.656 2.904 1.00 0.81 C ATOM 1266 CE LYS A 915 -10.201 10.621 4.327 1.00 0.87 C ATOM 1267 NZ LYS A 915 -9.766 11.304 5.045 1.00 1.36 N ATOM 0 H LYS A 915 -8.907 6.928 1.154 1.00 0.49 H new ATOM 0 HA LYS A 915 -10.607 9.234 0.836 1.00 0.59 H new ATOM 0 HB2 LYS A 915 -7.627 8.702 1.028 1.00 0.64 H new ATOM 0 HB3 LYS A 915 -8.285 10.303 0.755 1.00 0.64 H new ATOM 0 HG2 LYS A 915 -9.244 8.562 3.059 1.00 0.67 H new ATOM 0 HG3 LYS A 915 -7.842 9.601 3.218 1.00 0.67 H new ATOM 0 HD2 LYS A 915 -9.139 11.583 2.725 1.00 0.81 H new ATOM 0 HD3 LYS A 915 -10.516 10.635 2.201 1.00 0.81 H new ATOM 0 HE2 LYS A 915 -11.274 10.809 4.296 1.00 0.87 H new ATOM 0 HE3 LYS A 915 -10.066 9.608 4.706 1.00 0.87 H new ATOM 0 HZ1 LYS A 915 -10.217 11.167 5.972 1.00 1.36 H new ATOM 0 HZ2 LYS A 915 -8.746 11.119 5.126 1.00 1.36 H new ATOM 0 HZ3 LYS A 915 -9.917 12.283 4.728 1.00 1.36 H new ATOM 1281 N ARG A 916 -9.445 7.762 -1.710 1.00 0.54 N ATOM 1282 CA ARG A 916 -9.338 7.779 -3.149 1.00 0.59 C ATOM 1283 C ARG A 916 -8.122 8.585 -3.562 1.00 0.67 C ATOM 1284 O ARG A 916 -7.867 8.762 -4.746 1.00 0.72 O ATOM 1285 CB ARG A 916 -10.609 8.369 -3.745 1.00 0.65 C ATOM 1286 CG ARG A 916 -11.469 7.322 -4.262 1.00 0.65 C ATOM 1287 CD ARG A 916 -11.546 7.172 -4.305 1.00 1.74 C ATOM 1288 NE ARG A 916 -12.264 8.129 -4.326 1.00 2.33 N ATOM 1289 CZ ARG A 916 -12.913 8.296 -4.493 1.00 3.22 C ATOM 1290 NH1 ARG A 916 -12.920 7.568 -4.650 1.00 3.81 N ATOM 1291 NH2 ARG A 916 -13.553 9.190 -4.504 1.00 3.79 N ATOM 0 H ARG A 916 -9.378 6.832 -1.297 1.00 0.54 H new ATOM 0 HA ARG A 916 -9.218 6.762 -3.523 1.00 0.59 H new ATOM 0 HB2 ARG A 916 -11.141 8.941 -2.985 1.00 0.65 H new ATOM 0 HB3 ARG A 916 -10.353 9.064 -4.545 1.00 0.65 H new ATOM 0 HG2 ARG A 916 -12.376 7.754 -3.840 1.00 0.65 H new ATOM 0 HG3 ARG A 916 -11.400 7.669 -5.293 1.00 0.65 H new ATOM 0 HD2 ARG A 916 -11.280 6.668 -5.234 1.00 1.74 H new ATOM 0 HD3 ARG A 916 -11.691 6.397 -3.552 1.00 1.74 H new ATOM 0 HE ARG A 916 -11.762 8.953 -3.995 1.00 2.33 H new ATOM 0 HH11 ARG A 916 -12.080 7.007 -4.507 1.00 3.81 H new ATOM 0 HH12 ARG A 916 -13.770 7.132 -5.008 1.00 3.81 H new ATOM 0 HH21 ARG A 916 -13.179 10.089 -4.198 1.00 3.79 H new ATOM 0 HH22 ARG A 916 -14.520 9.121 -4.820 1.00 3.79 H new ATOM 1305 N ARG A 917 -7.370 9.075 -2.582 1.00 0.70 N ATOM 1306 CA ARG A 917 -6.187 9.858 -2.848 1.00 0.79 C ATOM 1307 C ARG A 917 -5.141 9.599 -1.777 1.00 0.75 C ATOM 1308 O ARG A 917 -5.395 9.721 -0.627 1.00 0.97 O ATOM 1309 CB ARG A 917 -6.559 11.329 -2.892 1.00 0.90 C ATOM 1310 CG ARG A 917 -7.451 11.655 -1.965 1.00 1.12 C ATOM 1311 CD ARG A 917 -7.680 11.701 -2.479 1.00 2.27 C ATOM 1312 NE ARG A 917 -8.427 12.595 -2.065 1.00 2.89 N ATOM 1313 CZ ARG A 917 -8.833 13.200 -2.589 1.00 3.50 C ATOM 1314 NH1 ARG A 917 -8.557 12.997 -3.535 1.00 3.71 N ATOM 1315 NH2 ARG A 917 -9.514 14.009 -2.169 1.00 4.11 N ATOM 0 H ARG A 917 -7.568 8.937 -1.591 1.00 0.70 H new ATOM 0 HA ARG A 917 -5.766 9.571 -3.811 1.00 0.79 H new ATOM 0 HB2 ARG A 917 -5.661 11.932 -2.756 1.00 0.90 H new ATOM 0 HB3 ARG A 917 -6.959 11.570 -3.877 1.00 0.90 H new ATOM 0 HG2 ARG A 917 -7.818 10.885 -1.287 1.00 1.12 H new ATOM 0 HG3 ARG A 917 -7.295 12.555 -1.370 1.00 1.12 H new ATOM 0 HD2 ARG A 917 -6.988 12.008 -3.263 1.00 2.27 H new ATOM 0 HD3 ARG A 917 -8.190 10.806 -2.836 1.00 2.27 H new ATOM 0 HE ARG A 917 -8.593 12.649 -1.060 1.00 2.89 H new ATOM 0 HH11 ARG A 917 -7.927 12.218 -3.726 1.00 3.71 H new ATOM 0 HH12 ARG A 917 -8.908 13.570 -4.303 1.00 3.71 H new ATOM 0 HH21 ARG A 917 -9.681 14.064 -1.164 1.00 4.11 H new ATOM 0 HH22 ARG A 917 -9.958 14.679 -2.797 1.00 4.11 H new ATOM 1329 N LEU A 918 -3.963 9.241 -2.157 1.00 0.60 N ATOM 1330 CA LEU A 918 -2.887 8.968 -1.229 1.00 0.55 C ATOM 1331 C LEU A 918 -2.890 10.001 -0.117 1.00 0.60 C ATOM 1332 O LEU A 918 -2.848 11.196 -0.381 1.00 0.67 O ATOM 1333 CB LEU A 918 -1.557 8.982 -1.974 1.00 0.55 C ATOM 1334 CG LEU A 918 -1.372 7.663 -2.710 1.00 0.52 C ATOM 1335 CD1 LEU A 918 -2.283 6.621 -2.148 1.00 0.53 C ATOM 1336 CD2 LEU A 918 -1.683 7.841 -4.152 1.00 0.60 C ATOM 0 H LEU A 918 -3.702 9.124 -3.136 1.00 0.60 H new ATOM 0 HA LEU A 918 -3.029 7.983 -0.784 1.00 0.55 H new ATOM 0 HB2 LEU A 918 -1.533 9.811 -2.681 1.00 0.55 H new ATOM 0 HB3 LEU A 918 -0.737 9.137 -1.273 1.00 0.55 H new ATOM 0 HG LEU A 918 -0.337 7.345 -2.588 1.00 0.52 H new ATOM 0 HD11 LEU A 918 -2.139 5.684 -2.685 1.00 0.53 H new ATOM 0 HD12 LEU A 918 -2.058 6.472 -1.092 1.00 0.53 H new ATOM 0 HD13 LEU A 918 -3.318 6.946 -2.256 1.00 0.53 H new ATOM 0 HD21 LEU A 918 -1.549 6.893 -4.673 1.00 0.60 H new ATOM 0 HD22 LEU A 918 -2.715 8.173 -4.263 1.00 0.60 H new ATOM 0 HD23 LEU A 918 -1.014 8.588 -4.579 1.00 0.60 H new ATOM 1348 N VAL A 919 -2.941 9.538 1.130 1.00 0.57 N ATOM 1349 CA VAL A 919 -2.950 10.421 2.274 1.00 0.63 C ATOM 1350 C VAL A 919 -1.553 10.504 2.869 1.00 0.63 C ATOM 1351 O VAL A 919 -0.581 10.107 2.235 1.00 0.60 O ATOM 1352 CB VAL A 919 -3.949 9.906 3.302 1.00 0.63 C ATOM 1353 CG1 VAL A 919 -5.026 9.094 2.610 1.00 0.60 C ATOM 1354 CG2 VAL A 919 -3.230 9.033 4.309 1.00 0.60 C ATOM 0 H VAL A 919 -2.977 8.546 1.366 1.00 0.57 H new ATOM 0 HA VAL A 919 -3.251 11.422 1.967 1.00 0.63 H new ATOM 0 HB VAL A 919 -4.409 10.753 3.812 1.00 0.63 H new ATOM 0 HG11 VAL A 919 -5.738 8.728 3.350 1.00 0.60 H new ATOM 0 HG12 VAL A 919 -5.546 9.721 1.886 1.00 0.60 H new ATOM 0 HG13 VAL A 919 -4.570 8.248 2.096 1.00 0.60 H new ATOM 0 HG21 VAL A 919 -3.944 8.664 5.045 1.00 0.60 H new ATOM 0 HG22 VAL A 919 -2.769 8.189 3.796 1.00 0.60 H new ATOM 0 HG23 VAL A 919 -2.459 9.617 4.812 1.00 0.60 H new ATOM 1364 N ALA A 920 -1.456 11.021 4.093 1.00 0.67 N ATOM 1365 CA ALA A 920 -0.181 11.154 4.766 1.00 0.68 C ATOM 1366 C ALA A 920 0.355 9.780 5.128 1.00 0.62 C ATOM 1367 O ALA A 920 -0.224 9.086 5.959 1.00 0.62 O ATOM 1368 CB ALA A 920 -0.355 12.012 6.012 1.00 0.76 C ATOM 0 H ALA A 920 -2.254 11.354 4.634 1.00 0.67 H new ATOM 0 HA ALA A 920 0.537 11.638 4.104 1.00 0.68 H new ATOM 0 HB1 ALA A 920 0.604 12.114 6.521 1.00 0.76 H new ATOM 0 HB2 ALA A 920 -0.721 12.998 5.726 1.00 0.76 H new ATOM 0 HB3 ALA A 920 -1.073 11.539 6.682 1.00 0.76 H new ATOM 1374 N PRO A 921 1.465 9.387 4.502 1.00 0.58 N ATOM 1375 CA PRO A 921 2.117 8.117 4.720 1.00 0.53 C ATOM 1376 C PRO A 921 2.800 8.120 6.077 1.00 0.57 C ATOM 1377 O PRO A 921 3.540 9.046 6.398 1.00 0.62 O ATOM 1378 CB PRO A 921 3.140 8.004 3.594 1.00 0.49 C ATOM 1379 CG PRO A 921 3.502 9.460 3.318 1.00 0.55 C ATOM 1380 CD PRO A 921 2.172 10.178 3.520 1.00 0.59 C ATOM 0 HA PRO A 921 1.422 7.278 4.716 1.00 0.53 H new ATOM 0 HB2 PRO A 921 4.010 7.421 3.895 1.00 0.49 H new ATOM 0 HB3 PRO A 921 2.720 7.518 2.713 1.00 0.49 H new ATOM 0 HG2 PRO A 921 4.267 9.824 4.003 1.00 0.55 H new ATOM 0 HG3 PRO A 921 3.887 9.597 2.308 1.00 0.55 H new ATOM 0 HD2 PRO A 921 2.324 11.199 3.871 1.00 0.59 H new ATOM 0 HD3 PRO A 921 1.612 10.241 2.587 1.00 0.59 H new ATOM 1388 N CYS A 922 2.549 7.082 6.873 1.00 0.56 N ATOM 1389 CA CYS A 922 3.136 6.966 8.189 1.00 0.62 C ATOM 1390 C CYS A 922 3.128 6.246 8.696 1.00 1.32 C ATOM 1391 O CYS A 922 3.360 5.921 9.442 1.00 1.82 O ATOM 1392 CB CYS A 922 2.921 7.466 8.856 1.00 1.60 C ATOM 1393 SG CYS A 922 3.403 7.623 9.807 1.00 2.29 S ATOM 0 H CYS A 922 1.936 6.307 6.618 1.00 0.56 H new ATOM 0 HA CYS A 922 4.028 7.176 7.599 1.00 0.62 H new ATOM 0 HB2 CYS A 922 2.840 8.465 8.428 1.00 1.60 H new ATOM 0 HB3 CYS A 922 1.911 7.148 9.116 1.00 1.60 H new TER 1399 CYS A 922 END