USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 419 hydrogens (0 hets) HEADER IMMUNOGLOBULIN BINDING PROTEIN 15-MAY-91 2GB1 TITLE A NOVEL, HIGHLY STABLE FOLD OF THE IMMUNOGLOBULIN BINDING TITLE 2 DOMAIN OF STREPTOCOCCAL PROTEIN G COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN G; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS SP. 'GROUP G'; SOURCE 3 ORGANISM_TAXID: 1320 KEYWDS IMMUNOGLOBULIN BINDING PROTEIN EXPDTA SOLUTION NMR AUTHOR A.M.GRONENBORN,G.M.CLORE REVDAT 2 24-FEB-09 2GB1 1 VERSN REVDAT 1 15-APR-93 2GB1 0 JRNL AUTH A.M.GRONENBORN,D.R.FILPULA,N.Z.ESSIG,A.ACHARI, JRNL AUTH 2 M.WHITLOW,P.T.WINGFIELD,G.M.CLORE JRNL TITL A NOVEL, HIGHLY STABLE FOLD OF THE IMMUNOGLOBULIN JRNL TITL 2 BINDING DOMAIN OF STREPTOCOCCAL PROTEIN G. JRNL REF SCIENCE V. 253 657 1991 JRNL REFN ISSN 0036-8075 JRNL PMID 1871600 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISGEO, X-PLOR REMARK 3 AUTHORS : HAVEL,WUTHRICH (DISGEO), BRUNGER (X-PLOR) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 DETAILS OF THE STRUCTURE DETERMINATION AND ALL STRUCTURAL REMARK 3 STATISTICS ARE GIVEN IN THE PAPER CITED ON THE JRNL RECORDS REMARK 3 ABOVE (I.E. AGREEMENT WITH EXPERIMENTAL RESTRAINTS, REMARK 3 DEVIATIONS FROM IDEALITY FOR BOND LENGTHS, ANGLES, PLANES REMARK 3 AND CHIRALITY, NON-BONDED CONTACTS, ATOMIC RMS DIFFERENCES REMARK 3 BETWEEN THE CALCULATED STRUCTURES). THE STRUCTURES ARE REMARK 3 BASED ON 854 INTERPROTON DISTANCE RESTRAINTS DERIVED FROM REMARK 3 NOE MEASUREMENTS; 60 HYDROGEN-BONDING DISTANCE RESTRAINTS REMARK 3 FOR 30 HYDROGEN-BONDS IDENTIFIED ON THE BASIS OF THE NOE REMARK 3 AND AMIDE PROTON EXCHANGE DATA, AS WELL AS THE INITIAL REMARK 3 STRUCTURE CALCULATIONS; AND 54 PHI AND 51 PSI BACKBONE REMARK 3 TORSION ANGLE RESTRAINTS AND 39 CHI1 SIDE CHAIN TORSION REMARK 3 ANGLE RESTRAINTS DERIVED FROM COUPLING CONSTANTS AND NOE REMARK 3 DATA. THE LATTER ARE OBTAINED USING THE CONFORMATIONAL REMARK 3 GRID SEARCH PROGRAM STEREOSEARCH [NILGES, M., CLORE, G.M. REMARK 3 & GRONENBORN, A.M. (1990) BIOPOLYMERS 29, 813-822. REMARK 3 THE METHOD USED TO DETERMINE THE STRUCTURES IS THE HYBRID REMARK 3 METRIC MATRIX DISTANCE GEOMETRY-DYNAMICAL SIMULATED REMARK 3 ANNEALING METHOD [NILGES, M., CLORE, G.M. & GRONENBORN, REMARK 3 A.M. FEBS LETT. 229, 317-324 (1988)]. REMARK 3 REMARK 3 A TOTAL OF 60 STRUCTURES WERE CALCULATED. THE COORDINATES REMARK 3 OF THE RESTRAINED MINIMIZED STRUCTURE ARE PRESENTED IN REMARK 3 PROTEIN DATA BANK ENTRY 2GB1. THIS WAS OBTAINED BY REMARK 3 AVERAGING THE COORDINATES OF THE INDIVIDUAL STRUCTURES AND REMARK 3 SUBJECTING THE RESULTING COORDINATES TO RESTRAINED REMARK 3 MINIMIZATION. THE 60 STRUCTURES ARE PRESENTED IN PROTEIN REMARK 3 DATA BANK ENTRY 1GB1. REMARK 3 REMARK 3 THE QUANTITY PRESENTED IN THE B VALUE FIELD (COLUMNS 61 - REMARK 3 66 OF THE ATOM AND HETATM RECORDS BELOW) REPRESENTS THE REMARK 3 ATOMIC RMS DEVIATION OF THE INDIVIDUAL STRUCTURES ABOUT THE REMARK 3 MEAN COORDINATE POSITIONS. REMARK 4 REMARK 4 2GB1 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: 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 TRP A 43 CG TRP A 43 CD2 -0.102 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 LYS A 10 CD - CE - NZ ANGL. DEV. = 19.6 DEGREES REMARK 500 LYS A 13 CD - CE - NZ ANGL. DEV. = 19.5 DEGREES REMARK 500 TRP A 43 CG - CD1 - NE1 ANGL. DEV. = -6.2 DEGREES REMARK 500 TRP A 43 CD1 - NE1 - CE2 ANGL. DEV. = 5.5 DEGREES REMARK 500 TRP A 43 NE1 - CE2 - CZ2 ANGL. DEV. = 8.5 DEGREES REMARK 500 TRP A 43 NE1 - CE2 - CD2 ANGL. DEV. = -6.7 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 GLU A 15 130.90 -175.48 REMARK 500 ASP A 36 4.51 -66.75 REMARK 500 ASP A 46 77.49 -108.06 REMARK 500 ASP A 47 1.17 -66.77 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1GB1 RELATED DB: PDB DBREF 2GB1 A 2 56 UNP P06654 SPG1_STRSG 228 282 SEQRES 1 A 56 MET THR TYR LYS LEU ILE LEU ASN GLY LYS THR LEU LYS SEQRES 2 A 56 GLY GLU THR THR THR GLU ALA VAL ASP ALA ALA THR ALA SEQRES 3 A 56 GLU LYS VAL PHE LYS GLN TYR ALA ASN ASP ASN GLY VAL SEQRES 4 A 56 ASP GLY GLU TRP THR TYR ASP ASP ALA THR LYS THR PHE SEQRES 5 A 56 THR VAL THR GLU HELIX 1 1 ASP A 22 ASP A 36 1 15 SHEET 1 A 2 THR A 2 LEU A 7 0 SHEET 2 A 2 GLY A 14 GLU A 19 -1 O GLY A 14 N LEU A 7 SHEET 1 B 2 GLU A 42 ASP A 46 0 SHEET 2 B 2 THR A 51 THR A 55 -1 N THR A 51 O ASP A 46 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 Set 1.1: A 49 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -111:sc= 0.284 (180deg=-0.125) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.439 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0992 X(o=-0.099,f=-0.34) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0595 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.109 USER MOD Single : A 17 THR OG1 : rot -8:sc= 0.383! USER MOD Single : A 18 THR OG1 : rot 130:sc= -0.2 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0511 K(o=-0.051,f=-1.7!) USER MOD Single : A 37 ASN : amide:sc= 0.101 X(o=0.1,f=0) USER MOD Single : A 44 THR OG1 : rot 16:sc= -0.526 USER MOD Single : A 45 TYR OH : rot 40:sc= 0.599 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -22:sc= 0.3 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.422 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.152 0.961 4.712 1.00 1.26 N ATOM 2 CA MET A 1 -13.296 0.028 3.924 1.00 0.43 C ATOM 3 C MET A 1 -11.822 0.338 4.193 1.00 0.41 C ATOM 4 O MET A 1 -11.358 1.432 3.941 1.00 0.68 O ATOM 5 CB MET A 1 -13.571 0.173 2.426 1.00 1.24 C ATOM 6 CG MET A 1 -15.046 -0.135 2.144 1.00 1.63 C ATOM 7 SD MET A 1 -16.174 1.270 1.982 1.00 2.41 S ATOM 8 CE MET A 1 -17.702 0.313 1.823 1.00 2.91 C ATOM 0 H1 MET A 1 -14.642 0.433 5.462 1.00 1.26 H new ATOM 0 H2 MET A 1 -13.558 1.700 5.140 1.00 1.26 H new ATOM 0 H3 MET A 1 -14.854 1.402 4.084 1.00 1.26 H new ATOM 0 HA MET A 1 -13.528 -0.993 4.228 1.00 0.43 H new ATOM 0 HB2 MET A 1 -13.331 1.184 2.098 1.00 1.24 H new ATOM 0 HB3 MET A 1 -12.932 -0.506 1.861 1.00 1.24 H new ATOM 0 HG2 MET A 1 -15.099 -0.717 1.224 1.00 1.63 H new ATOM 0 HG3 MET A 1 -15.416 -0.773 2.946 1.00 1.63 H new ATOM 0 HE1 MET A 1 -18.547 0.992 1.710 1.00 2.91 H new ATOM 0 HE2 MET A 1 -17.637 -0.334 0.948 1.00 2.91 H new ATOM 0 HE3 MET A 1 -17.844 -0.297 2.715 1.00 2.91 H new ATOM 20 N THR A 2 -11.121 -0.642 4.703 1.00 0.23 N ATOM 21 CA THR A 2 -9.669 -0.447 4.998 1.00 0.19 C ATOM 22 C THR A 2 -8.861 -1.586 4.373 1.00 0.15 C ATOM 23 O THR A 2 -9.036 -2.736 4.724 1.00 0.20 O ATOM 24 CB THR A 2 -9.462 -0.447 6.516 1.00 0.20 C ATOM 25 OG1 THR A 2 -10.399 0.505 7.010 1.00 0.31 O ATOM 26 CG2 THR A 2 -8.090 0.103 6.896 1.00 0.23 C ATOM 0 H THR A 2 -11.490 -1.566 4.927 1.00 0.23 H new ATOM 0 HA THR A 2 -9.334 0.503 4.580 1.00 0.19 H new ATOM 0 HB THR A 2 -9.566 -1.460 6.905 1.00 0.20 H new ATOM 0 HG1 THR A 2 -10.326 0.560 7.986 1.00 0.31 H new ATOM 0 HG21 THR A 2 -7.979 0.088 7.980 1.00 0.23 H new ATOM 0 HG22 THR A 2 -7.313 -0.513 6.443 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.996 1.128 6.536 1.00 0.23 H new ATOM 34 N TYR A 3 -7.990 -1.247 3.462 1.00 0.10 N ATOM 35 CA TYR A 3 -7.173 -2.314 2.811 1.00 0.08 C ATOM 36 C TYR A 3 -5.864 -2.502 3.578 1.00 0.09 C ATOM 37 O TYR A 3 -5.487 -1.663 4.367 1.00 0.18 O ATOM 38 CB TYR A 3 -6.881 -1.930 1.359 1.00 0.08 C ATOM 39 CG TYR A 3 -8.162 -1.388 0.715 1.00 0.09 C ATOM 40 CD1 TYR A 3 -8.594 -0.102 0.975 1.00 0.12 C ATOM 41 CD2 TYR A 3 -8.903 -2.180 -0.135 1.00 0.11 C ATOM 42 CE1 TYR A 3 -9.749 0.380 0.392 1.00 0.15 C ATOM 43 CE2 TYR A 3 -10.057 -1.699 -0.718 1.00 0.14 C ATOM 44 CZ TYR A 3 -10.490 -0.415 -0.457 1.00 0.15 C ATOM 45 OH TYR A 3 -11.645 0.066 -1.038 1.00 0.19 O ATOM 0 H TYR A 3 -7.809 -0.295 3.143 1.00 0.10 H new ATOM 0 HA TYR A 3 -7.729 -3.251 2.824 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.093 -1.177 1.320 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -6.520 -2.797 0.806 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -8.024 0.531 1.639 1.00 0.12 H new ATOM 0 HD2 TYR A 3 -8.577 -3.188 -0.347 1.00 0.11 H new ATOM 0 HE1 TYR A 3 -10.075 1.388 0.603 1.00 0.15 H new ATOM 0 HE2 TYR A 3 -10.626 -2.332 -1.383 1.00 0.14 H new ATOM 0 HH TYR A 3 -12.038 -0.628 -1.607 1.00 0.19 H new ATOM 55 N LYS A 4 -5.204 -3.598 3.323 1.00 0.10 N ATOM 56 CA LYS A 4 -3.922 -3.881 4.044 1.00 0.10 C ATOM 57 C LYS A 4 -2.734 -3.794 3.085 1.00 0.10 C ATOM 58 O LYS A 4 -2.647 -4.537 2.142 1.00 0.11 O ATOM 59 CB LYS A 4 -4.003 -5.297 4.612 1.00 0.12 C ATOM 60 CG LYS A 4 -3.169 -5.399 5.890 1.00 0.23 C ATOM 61 CD LYS A 4 -2.632 -6.837 6.002 1.00 0.45 C ATOM 62 CE LYS A 4 -2.044 -7.084 7.401 1.00 1.22 C ATOM 63 NZ LYS A 4 -2.526 -8.390 7.935 1.00 1.98 N ATOM 0 H LYS A 4 -5.492 -4.309 2.651 1.00 0.10 H new ATOM 0 HA LYS A 4 -3.780 -3.147 4.838 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -5.041 -5.553 4.824 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -3.642 -6.014 3.875 1.00 0.12 H new ATOM 0 HG2 LYS A 4 -2.344 -4.687 5.863 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -3.776 -5.151 6.761 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -3.435 -7.548 5.808 1.00 0.45 H new ATOM 0 HD3 LYS A 4 -1.867 -7.006 5.244 1.00 0.45 H new ATOM 0 HE2 LYS A 4 -0.955 -7.082 7.352 1.00 1.22 H new ATOM 0 HE3 LYS A 4 -2.335 -6.277 8.074 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 -2.123 -8.548 8.881 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 -3.564 -8.377 7.998 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 -2.227 -9.157 7.299 1.00 1.98 H new ATOM 77 N LEU A 5 -1.839 -2.896 3.360 1.00 0.11 N ATOM 78 CA LEU A 5 -0.651 -2.752 2.466 1.00 0.11 C ATOM 79 C LEU A 5 0.458 -3.716 2.906 1.00 0.11 C ATOM 80 O LEU A 5 0.605 -4.000 4.076 1.00 0.12 O ATOM 81 CB LEU A 5 -0.149 -1.290 2.566 1.00 0.11 C ATOM 82 CG LEU A 5 1.275 -1.121 1.971 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.240 -1.366 0.462 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.746 0.317 2.221 1.00 0.13 C ATOM 0 H LEU A 5 -1.871 -2.258 4.155 1.00 0.11 H new ATOM 0 HA LEU A 5 -0.924 -2.989 1.438 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.842 -0.632 2.041 1.00 0.11 H new ATOM 0 HB3 LEU A 5 -0.144 -0.979 3.611 1.00 0.11 H new ATOM 0 HG LEU A 5 1.951 -1.835 2.442 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.242 -1.246 0.051 1.00 0.13 H new ATOM 0 HD12 LEU A 5 0.886 -2.378 0.266 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.567 -0.649 -0.008 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.746 0.449 1.808 1.00 0.13 H new ATOM 0 HD22 LEU A 5 1.059 1.014 1.740 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.768 0.511 3.293 1.00 0.13 H new ATOM 96 N ILE A 6 1.201 -4.204 1.943 1.00 0.11 N ATOM 97 CA ILE A 6 2.338 -5.105 2.255 1.00 0.13 C ATOM 98 C ILE A 6 3.607 -4.526 1.623 1.00 0.10 C ATOM 99 O ILE A 6 3.809 -4.624 0.429 1.00 0.10 O ATOM 100 CB ILE A 6 2.067 -6.500 1.693 1.00 0.16 C ATOM 101 CG1 ILE A 6 0.952 -7.157 2.521 1.00 0.30 C ATOM 102 CG2 ILE A 6 3.348 -7.336 1.800 1.00 0.36 C ATOM 103 CD1 ILE A 6 0.238 -8.228 1.683 1.00 0.33 C ATOM 0 H ILE A 6 1.063 -4.012 0.951 1.00 0.11 H new ATOM 0 HA ILE A 6 2.463 -5.184 3.335 1.00 0.13 H new ATOM 0 HB ILE A 6 1.760 -6.436 0.649 1.00 0.16 H new ATOM 0 HG12 ILE A 6 1.372 -7.607 3.420 1.00 0.30 H new ATOM 0 HG13 ILE A 6 0.237 -6.402 2.847 1.00 0.30 H new ATOM 0 HG21 ILE A 6 3.166 -8.334 1.401 1.00 0.36 H new ATOM 0 HG22 ILE A 6 4.144 -6.857 1.229 1.00 0.36 H new ATOM 0 HG23 ILE A 6 3.647 -7.412 2.846 1.00 0.36 H new ATOM 0 HD11 ILE A 6 -0.551 -8.689 2.277 1.00 0.33 H new ATOM 0 HD12 ILE A 6 -0.198 -7.766 0.797 1.00 0.33 H new ATOM 0 HD13 ILE A 6 0.955 -8.990 1.379 1.00 0.33 H new ATOM 115 N LEU A 7 4.435 -3.938 2.439 1.00 0.11 N ATOM 116 CA LEU A 7 5.682 -3.321 1.900 1.00 0.12 C ATOM 117 C LEU A 7 6.752 -4.379 1.640 1.00 0.11 C ATOM 118 O LEU A 7 7.236 -5.013 2.556 1.00 0.14 O ATOM 119 CB LEU A 7 6.207 -2.305 2.911 1.00 0.16 C ATOM 120 CG LEU A 7 5.304 -1.074 2.897 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.162 -0.534 4.322 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.934 0.003 2.012 1.00 0.25 C ATOM 0 H LEU A 7 4.306 -3.857 3.448 1.00 0.11 H new ATOM 0 HA LEU A 7 5.450 -2.832 0.954 1.00 0.12 H new ATOM 0 HB2 LEU A 7 6.229 -2.744 3.908 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.231 -2.023 2.664 1.00 0.16 H new ATOM 0 HG LEU A 7 4.323 -1.344 2.507 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.518 0.345 4.315 1.00 0.25 H new ATOM 0 HD12 LEU A 7 4.723 -1.301 4.960 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.144 -0.261 4.707 1.00 0.25 H new ATOM 0 HD21 LEU A 7 5.293 0.884 1.999 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.913 0.273 2.408 1.00 0.25 H new ATOM 0 HD23 LEU A 7 6.046 -0.379 0.997 1.00 0.25 H new ATOM 134 N ASN A 8 7.093 -4.546 0.387 1.00 0.10 N ATOM 135 CA ASN A 8 8.137 -5.541 0.030 1.00 0.11 C ATOM 136 C ASN A 8 9.434 -4.805 -0.331 1.00 0.12 C ATOM 137 O ASN A 8 10.174 -5.212 -1.205 1.00 0.14 O ATOM 138 CB ASN A 8 7.631 -6.354 -1.167 1.00 0.12 C ATOM 139 CG ASN A 8 7.275 -7.760 -0.716 1.00 0.15 C ATOM 140 OD1 ASN A 8 8.020 -8.412 -0.011 1.00 0.18 O ATOM 141 ND2 ASN A 8 6.141 -8.267 -1.103 1.00 0.17 N ATOM 0 H ASN A 8 6.692 -4.035 -0.399 1.00 0.10 H new ATOM 0 HA ASN A 8 8.339 -6.209 0.867 1.00 0.11 H new ATOM 0 HB2 ASN A 8 6.758 -5.870 -1.605 1.00 0.12 H new ATOM 0 HB3 ASN A 8 8.396 -6.393 -1.942 1.00 0.12 H new ATOM 0 HD21 ASN A 8 5.879 -9.210 -0.815 1.00 0.17 H new ATOM 0 HD22 ASN A 8 5.514 -7.722 -1.695 1.00 0.17 H new ATOM 148 N GLY A 9 9.692 -3.742 0.370 1.00 0.14 N ATOM 149 CA GLY A 9 10.920 -2.963 0.070 1.00 0.18 C ATOM 150 C GLY A 9 12.144 -3.871 0.156 1.00 0.20 C ATOM 151 O GLY A 9 12.210 -4.757 0.986 1.00 0.24 O ATOM 0 H GLY A 9 9.114 -3.381 1.129 1.00 0.14 H new ATOM 0 HA2 GLY A 9 10.850 -2.526 -0.926 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.019 -2.137 0.774 1.00 0.18 H new ATOM 155 N LYS A 10 13.089 -3.629 -0.701 1.00 0.24 N ATOM 156 CA LYS A 10 14.315 -4.474 -0.703 1.00 0.30 C ATOM 157 C LYS A 10 15.023 -4.386 0.649 1.00 0.34 C ATOM 158 O LYS A 10 15.218 -5.381 1.317 1.00 0.52 O ATOM 159 CB LYS A 10 15.255 -3.979 -1.802 1.00 0.38 C ATOM 160 CG LYS A 10 15.438 -5.078 -2.852 1.00 1.13 C ATOM 161 CD LYS A 10 16.207 -4.505 -4.043 1.00 1.51 C ATOM 162 CE LYS A 10 16.830 -5.653 -4.839 1.00 2.19 C ATOM 163 NZ LYS A 10 17.974 -5.681 -5.792 1.00 2.71 N ATOM 0 H LYS A 10 13.069 -2.886 -1.399 1.00 0.24 H new ATOM 0 HA LYS A 10 14.036 -5.512 -0.885 1.00 0.30 H new ATOM 0 HB2 LYS A 10 14.847 -3.082 -2.267 1.00 0.38 H new ATOM 0 HB3 LYS A 10 16.220 -3.706 -1.374 1.00 0.38 H new ATOM 0 HG2 LYS A 10 15.980 -5.921 -2.424 1.00 1.13 H new ATOM 0 HG3 LYS A 10 14.468 -5.454 -3.176 1.00 1.13 H new ATOM 0 HD2 LYS A 10 15.537 -3.927 -4.679 1.00 1.51 H new ATOM 0 HD3 LYS A 10 16.984 -3.824 -3.696 1.00 1.51 H new ATOM 0 HE2 LYS A 10 17.095 -6.391 -4.081 1.00 2.19 H new ATOM 0 HE3 LYS A 10 15.997 -6.066 -5.409 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 18.111 -6.651 -6.142 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 17.774 -5.049 -6.593 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 18.837 -5.363 -5.307 1.00 2.71 H new ATOM 177 N THR A 11 15.391 -3.196 1.024 1.00 0.41 N ATOM 178 CA THR A 11 16.093 -3.026 2.321 1.00 0.53 C ATOM 179 C THR A 11 15.087 -2.749 3.444 1.00 0.44 C ATOM 180 O THR A 11 15.468 -2.437 4.554 1.00 0.49 O ATOM 181 CB THR A 11 17.063 -1.851 2.206 1.00 0.71 C ATOM 182 OG1 THR A 11 16.373 -0.886 1.417 1.00 0.78 O ATOM 183 CG2 THR A 11 18.302 -2.222 1.395 1.00 0.92 C ATOM 0 H THR A 11 15.237 -2.339 0.492 1.00 0.41 H new ATOM 0 HA THR A 11 16.635 -3.942 2.558 1.00 0.53 H new ATOM 0 HB THR A 11 17.366 -1.522 3.200 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.938 -0.094 1.300 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.968 -1.362 1.335 1.00 0.92 H new ATOM 0 HG22 THR A 11 18.820 -3.049 1.880 1.00 0.92 H new ATOM 0 HG23 THR A 11 18.003 -2.520 0.390 1.00 0.92 H new ATOM 191 N LEU A 12 13.821 -2.868 3.139 1.00 0.33 N ATOM 192 CA LEU A 12 12.799 -2.608 4.198 1.00 0.30 C ATOM 193 C LEU A 12 11.475 -3.310 3.872 1.00 0.30 C ATOM 194 O LEU A 12 11.027 -3.305 2.748 1.00 0.60 O ATOM 195 CB LEU A 12 12.562 -1.101 4.299 1.00 0.35 C ATOM 196 CG LEU A 12 11.889 -0.784 5.637 1.00 0.46 C ATOM 197 CD1 LEU A 12 12.964 -0.568 6.707 1.00 0.53 C ATOM 198 CD2 LEU A 12 11.061 0.496 5.493 1.00 0.55 C ATOM 0 H LEU A 12 13.455 -3.128 2.223 1.00 0.33 H new ATOM 0 HA LEU A 12 13.169 -3.000 5.145 1.00 0.30 H new ATOM 0 HB2 LEU A 12 13.508 -0.566 4.219 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.934 -0.764 3.474 1.00 0.35 H new ATOM 0 HG LEU A 12 11.243 -1.612 5.927 1.00 0.46 H new ATOM 0 HD11 LEU A 12 12.488 -0.342 7.661 1.00 0.53 H new ATOM 0 HD12 LEU A 12 13.565 -1.472 6.807 1.00 0.53 H new ATOM 0 HD13 LEU A 12 13.605 0.264 6.416 1.00 0.53 H new ATOM 0 HD21 LEU A 12 10.579 0.727 6.443 1.00 0.55 H new ATOM 0 HD22 LEU A 12 11.713 1.321 5.207 1.00 0.55 H new ATOM 0 HD23 LEU A 12 10.300 0.353 4.726 1.00 0.55 H new ATOM 210 N LYS A 13 10.887 -3.910 4.872 1.00 0.20 N ATOM 211 CA LYS A 13 9.579 -4.606 4.659 1.00 0.18 C ATOM 212 C LYS A 13 8.617 -4.221 5.786 1.00 0.21 C ATOM 213 O LYS A 13 9.031 -4.010 6.909 1.00 0.29 O ATOM 214 CB LYS A 13 9.791 -6.122 4.674 1.00 0.20 C ATOM 215 CG LYS A 13 10.594 -6.547 3.442 1.00 0.28 C ATOM 216 CD LYS A 13 11.224 -7.915 3.711 1.00 0.81 C ATOM 217 CE LYS A 13 11.965 -8.384 2.460 1.00 1.32 C ATOM 218 NZ LYS A 13 12.905 -9.519 2.243 1.00 2.02 N ATOM 0 H LYS A 13 11.251 -3.950 5.824 1.00 0.20 H new ATOM 0 HA LYS A 13 9.163 -4.309 3.696 1.00 0.18 H new ATOM 0 HB2 LYS A 13 10.318 -6.415 5.582 1.00 0.20 H new ATOM 0 HB3 LYS A 13 8.828 -6.633 4.685 1.00 0.20 H new ATOM 0 HG2 LYS A 13 9.945 -6.596 2.567 1.00 0.28 H new ATOM 0 HG3 LYS A 13 11.368 -5.811 3.224 1.00 0.28 H new ATOM 0 HD2 LYS A 13 11.913 -7.852 4.553 1.00 0.81 H new ATOM 0 HD3 LYS A 13 10.453 -8.636 3.983 1.00 0.81 H new ATOM 0 HE2 LYS A 13 11.175 -8.547 1.726 1.00 1.32 H new ATOM 0 HE3 LYS A 13 12.525 -7.507 2.136 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 13.214 -9.529 1.250 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 13.733 -9.407 2.862 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 12.425 -10.415 2.465 1.00 2.02 H new ATOM 232 N GLY A 14 7.359 -4.135 5.470 1.00 0.19 N ATOM 233 CA GLY A 14 6.374 -3.757 6.521 1.00 0.24 C ATOM 234 C GLY A 14 4.946 -3.999 6.036 1.00 0.20 C ATOM 235 O GLY A 14 4.726 -4.686 5.059 1.00 0.19 O ATOM 0 H GLY A 14 6.971 -4.307 4.542 1.00 0.19 H new ATOM 0 HA2 GLY A 14 6.559 -4.337 7.425 1.00 0.24 H new ATOM 0 HA3 GLY A 14 6.501 -2.707 6.784 1.00 0.24 H new ATOM 239 N GLU A 15 4.004 -3.421 6.731 1.00 0.19 N ATOM 240 CA GLU A 15 2.583 -3.604 6.342 1.00 0.18 C ATOM 241 C GLU A 15 1.686 -2.742 7.236 1.00 0.18 C ATOM 242 O GLU A 15 1.813 -2.755 8.443 1.00 0.24 O ATOM 243 CB GLU A 15 2.193 -5.080 6.497 1.00 0.23 C ATOM 244 CG GLU A 15 2.555 -5.562 7.907 1.00 0.43 C ATOM 245 CD GLU A 15 2.376 -7.080 7.982 1.00 0.86 C ATOM 246 OE1 GLU A 15 1.344 -7.527 7.511 1.00 1.51 O ATOM 247 OE2 GLU A 15 3.281 -7.706 8.507 1.00 1.68 O ATOM 0 H GLU A 15 4.160 -2.832 7.549 1.00 0.19 H new ATOM 0 HA GLU A 15 2.454 -3.301 5.303 1.00 0.18 H new ATOM 0 HB2 GLU A 15 1.124 -5.205 6.322 1.00 0.23 H new ATOM 0 HB3 GLU A 15 2.710 -5.684 5.751 1.00 0.23 H new ATOM 0 HG2 GLU A 15 3.585 -5.293 8.143 1.00 0.43 H new ATOM 0 HG3 GLU A 15 1.921 -5.072 8.646 1.00 0.43 H new ATOM 254 N THR A 16 0.804 -2.006 6.625 1.00 0.16 N ATOM 255 CA THR A 16 -0.108 -1.143 7.430 1.00 0.17 C ATOM 256 C THR A 16 -1.458 -1.016 6.723 1.00 0.16 C ATOM 257 O THR A 16 -1.538 -1.132 5.516 1.00 0.25 O ATOM 258 CB THR A 16 0.522 0.244 7.602 1.00 0.18 C ATOM 259 OG1 THR A 16 -0.507 1.039 8.185 1.00 0.34 O ATOM 260 CG2 THR A 16 0.822 0.900 6.258 1.00 0.30 C ATOM 0 H THR A 16 0.673 -1.962 5.614 1.00 0.16 H new ATOM 0 HA THR A 16 -0.262 -1.594 8.410 1.00 0.17 H new ATOM 0 HB THR A 16 1.444 0.162 8.177 1.00 0.18 H new ATOM 0 HG1 THR A 16 -0.175 1.950 8.328 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.267 1.881 6.423 1.00 0.30 H new ATOM 0 HG22 THR A 16 1.517 0.276 5.696 1.00 0.30 H new ATOM 0 HG23 THR A 16 -0.104 1.012 5.693 1.00 0.30 H new ATOM 268 N THR A 17 -2.490 -0.784 7.492 1.00 0.15 N ATOM 269 CA THR A 17 -3.848 -0.651 6.886 1.00 0.14 C ATOM 270 C THR A 17 -4.288 0.816 6.882 1.00 0.15 C ATOM 271 O THR A 17 -4.083 1.527 7.846 1.00 0.21 O ATOM 272 CB THR A 17 -4.842 -1.481 7.701 1.00 0.16 C ATOM 273 OG1 THR A 17 -5.153 -0.668 8.829 1.00 0.19 O ATOM 274 CG2 THR A 17 -4.187 -2.734 8.275 1.00 0.20 C ATOM 0 H THR A 17 -2.452 -0.682 8.506 1.00 0.15 H new ATOM 0 HA THR A 17 -3.818 -1.010 5.857 1.00 0.14 H new ATOM 0 HB THR A 17 -5.688 -1.768 7.077 1.00 0.16 H new ATOM 0 HG1 THR A 17 -4.564 0.115 8.840 1.00 0.19 H new ATOM 0 HG21 THR A 17 -4.922 -3.299 8.848 1.00 0.20 H new ATOM 0 HG22 THR A 17 -3.808 -3.352 7.461 1.00 0.20 H new ATOM 0 HG23 THR A 17 -3.362 -2.447 8.927 1.00 0.20 H new ATOM 282 N THR A 18 -4.883 1.233 5.790 1.00 0.13 N ATOM 283 CA THR A 18 -5.350 2.653 5.692 1.00 0.16 C ATOM 284 C THR A 18 -6.842 2.699 5.340 1.00 0.14 C ATOM 285 O THR A 18 -7.367 1.793 4.713 1.00 0.12 O ATOM 286 CB THR A 18 -4.550 3.372 4.602 1.00 0.19 C ATOM 287 OG1 THR A 18 -4.695 4.757 4.901 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.186 3.192 3.225 1.00 0.18 C ATOM 0 H THR A 18 -5.065 0.657 4.968 1.00 0.13 H new ATOM 0 HA THR A 18 -5.198 3.145 6.653 1.00 0.16 H new ATOM 0 HB THR A 18 -3.528 2.994 4.582 1.00 0.19 H new ATOM 0 HG1 THR A 18 -3.813 5.184 4.908 1.00 0.23 H new ATOM 0 HG21 THR A 18 -4.590 3.716 2.478 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.226 2.131 2.978 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.197 3.600 3.235 1.00 0.18 H new ATOM 296 N GLU A 19 -7.489 3.756 5.753 1.00 0.17 N ATOM 297 CA GLU A 19 -8.945 3.892 5.458 1.00 0.19 C ATOM 298 C GLU A 19 -9.150 4.702 4.173 1.00 0.20 C ATOM 299 O GLU A 19 -8.734 5.840 4.084 1.00 0.28 O ATOM 300 CB GLU A 19 -9.623 4.610 6.625 1.00 0.27 C ATOM 301 CG GLU A 19 -10.828 3.791 7.091 1.00 1.13 C ATOM 302 CD GLU A 19 -11.547 4.544 8.212 1.00 1.66 C ATOM 303 OE1 GLU A 19 -10.968 4.601 9.284 1.00 2.16 O ATOM 304 OE2 GLU A 19 -12.635 5.019 7.932 1.00 2.22 O ATOM 0 H GLU A 19 -7.076 4.526 6.278 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.380 2.902 5.324 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -8.918 4.740 7.446 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -9.942 5.606 6.318 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -11.509 3.618 6.258 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -10.503 2.813 7.445 1.00 1.13 H new ATOM 311 N ALA A 20 -9.786 4.095 3.208 1.00 0.20 N ATOM 312 CA ALA A 20 -10.035 4.811 1.920 1.00 0.24 C ATOM 313 C ALA A 20 -11.449 4.505 1.415 1.00 0.28 C ATOM 314 O ALA A 20 -11.960 3.421 1.616 1.00 0.39 O ATOM 315 CB ALA A 20 -9.009 4.353 0.885 1.00 0.25 C ATOM 0 H ALA A 20 -10.143 3.140 3.253 1.00 0.20 H new ATOM 0 HA ALA A 20 -9.942 5.885 2.079 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -9.186 4.872 -0.057 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -8.005 4.581 1.242 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.103 3.278 0.730 1.00 0.25 H new ATOM 321 N VAL A 21 -12.052 5.467 0.771 1.00 0.27 N ATOM 322 CA VAL A 21 -13.437 5.248 0.258 1.00 0.33 C ATOM 323 C VAL A 21 -13.405 4.538 -1.104 1.00 0.29 C ATOM 324 O VAL A 21 -14.371 3.919 -1.502 1.00 0.38 O ATOM 325 CB VAL A 21 -14.139 6.602 0.121 1.00 0.39 C ATOM 326 CG1 VAL A 21 -13.408 7.455 -0.921 1.00 0.48 C ATOM 327 CG2 VAL A 21 -15.587 6.381 -0.328 1.00 0.55 C ATOM 0 H VAL A 21 -11.652 6.386 0.579 1.00 0.27 H new ATOM 0 HA VAL A 21 -13.981 4.616 0.960 1.00 0.33 H new ATOM 0 HB VAL A 21 -14.129 7.115 1.083 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -13.908 8.419 -1.018 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -12.377 7.612 -0.604 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -13.418 6.942 -1.883 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -16.088 7.344 -0.426 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -15.595 5.868 -1.290 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -16.109 5.774 0.412 1.00 0.55 H new ATOM 337 N ASP A 22 -12.297 4.643 -1.788 1.00 0.23 N ATOM 338 CA ASP A 22 -12.201 3.975 -3.121 1.00 0.24 C ATOM 339 C ASP A 22 -10.767 3.482 -3.375 1.00 0.20 C ATOM 340 O ASP A 22 -9.865 3.757 -2.608 1.00 0.26 O ATOM 341 CB ASP A 22 -12.607 4.968 -4.210 1.00 0.27 C ATOM 342 CG ASP A 22 -11.745 6.220 -4.097 1.00 0.40 C ATOM 343 OD1 ASP A 22 -10.549 6.038 -3.973 1.00 0.98 O ATOM 344 OD2 ASP A 22 -12.331 7.289 -4.142 1.00 1.16 O ATOM 0 H ASP A 22 -11.466 5.153 -1.489 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.870 3.114 -3.137 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -12.485 4.516 -5.194 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -13.661 5.227 -4.107 1.00 0.27 H new ATOM 349 N ALA A 23 -10.594 2.767 -4.455 1.00 0.19 N ATOM 350 CA ALA A 23 -9.237 2.226 -4.777 1.00 0.18 C ATOM 351 C ALA A 23 -8.287 3.342 -5.231 1.00 0.19 C ATOM 352 O ALA A 23 -7.095 3.271 -5.006 1.00 0.26 O ATOM 353 CB ALA A 23 -9.372 1.192 -5.893 1.00 0.23 C ATOM 0 H ALA A 23 -11.327 2.534 -5.125 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.820 1.770 -3.879 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.389 0.790 -6.137 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -10.023 0.383 -5.562 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.800 1.664 -6.777 1.00 0.23 H new ATOM 359 N ALA A 24 -8.828 4.348 -5.860 1.00 0.22 N ATOM 360 CA ALA A 24 -7.956 5.461 -6.338 1.00 0.24 C ATOM 361 C ALA A 24 -7.269 6.147 -5.153 1.00 0.22 C ATOM 362 O ALA A 24 -6.060 6.112 -5.025 1.00 0.27 O ATOM 363 CB ALA A 24 -8.811 6.479 -7.092 1.00 0.29 C ATOM 0 H ALA A 24 -9.823 4.449 -6.063 1.00 0.22 H new ATOM 0 HA ALA A 24 -7.190 5.056 -6.999 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -8.180 7.295 -7.444 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -9.286 5.994 -7.945 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -9.578 6.875 -6.426 1.00 0.29 H new ATOM 369 N THR A 25 -8.053 6.755 -4.312 1.00 0.20 N ATOM 370 CA THR A 25 -7.460 7.449 -3.135 1.00 0.21 C ATOM 371 C THR A 25 -6.604 6.484 -2.314 1.00 0.17 C ATOM 372 O THR A 25 -5.707 6.900 -1.608 1.00 0.23 O ATOM 373 CB THR A 25 -8.576 8.021 -2.267 1.00 0.25 C ATOM 374 OG1 THR A 25 -7.914 8.902 -1.364 1.00 0.44 O ATOM 375 CG2 THR A 25 -9.216 6.951 -1.390 1.00 0.36 C ATOM 0 H THR A 25 -9.069 6.803 -4.385 1.00 0.20 H new ATOM 0 HA THR A 25 -6.821 8.258 -3.489 1.00 0.21 H new ATOM 0 HB THR A 25 -9.341 8.473 -2.898 1.00 0.25 H new ATOM 0 HG1 THR A 25 -8.573 9.314 -0.767 1.00 0.44 H new ATOM 0 HG21 THR A 25 -10.006 7.399 -0.787 1.00 0.36 H new ATOM 0 HG22 THR A 25 -9.640 6.169 -2.021 1.00 0.36 H new ATOM 0 HG23 THR A 25 -8.461 6.518 -0.734 1.00 0.36 H new ATOM 383 N ALA A 26 -6.891 5.215 -2.418 1.00 0.12 N ATOM 384 CA ALA A 26 -6.080 4.229 -1.648 1.00 0.12 C ATOM 385 C ALA A 26 -4.673 4.133 -2.247 1.00 0.13 C ATOM 386 O ALA A 26 -3.707 3.929 -1.540 1.00 0.18 O ATOM 387 CB ALA A 26 -6.759 2.862 -1.705 1.00 0.12 C ATOM 0 H ALA A 26 -7.638 4.823 -2.992 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.003 4.554 -0.611 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -6.168 2.139 -1.143 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.756 2.933 -1.270 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.838 2.538 -2.743 1.00 0.12 H new ATOM 393 N GLU A 27 -4.591 4.281 -3.544 1.00 0.13 N ATOM 394 CA GLU A 27 -3.260 4.204 -4.207 1.00 0.17 C ATOM 395 C GLU A 27 -2.350 5.348 -3.733 1.00 0.18 C ATOM 396 O GLU A 27 -1.207 5.121 -3.388 1.00 0.27 O ATOM 397 CB GLU A 27 -3.450 4.299 -5.722 1.00 0.21 C ATOM 398 CG GLU A 27 -3.933 2.949 -6.258 1.00 0.30 C ATOM 399 CD GLU A 27 -4.048 3.023 -7.782 1.00 0.31 C ATOM 400 OE1 GLU A 27 -3.035 3.332 -8.388 1.00 1.03 O ATOM 401 OE2 GLU A 27 -5.143 2.767 -8.255 1.00 1.06 O ATOM 0 H GLU A 27 -5.382 4.450 -4.166 1.00 0.13 H new ATOM 0 HA GLU A 27 -2.790 3.256 -3.946 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -4.174 5.078 -5.961 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -2.511 4.578 -6.201 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -3.237 2.161 -5.972 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -4.899 2.695 -5.821 1.00 0.30 H new ATOM 408 N LYS A 28 -2.867 6.554 -3.724 1.00 0.17 N ATOM 409 CA LYS A 28 -2.011 7.699 -3.277 1.00 0.21 C ATOM 410 C LYS A 28 -1.865 7.707 -1.749 1.00 0.19 C ATOM 411 O LYS A 28 -0.810 8.013 -1.230 1.00 0.23 O ATOM 412 CB LYS A 28 -2.616 9.033 -3.734 1.00 0.28 C ATOM 413 CG LYS A 28 -3.863 8.780 -4.584 1.00 1.25 C ATOM 414 CD LYS A 28 -4.384 10.126 -5.141 1.00 1.32 C ATOM 415 CE LYS A 28 -5.711 10.512 -4.476 1.00 1.98 C ATOM 416 NZ LYS A 28 -5.957 11.975 -4.625 1.00 2.67 N ATOM 0 H LYS A 28 -3.820 6.792 -3.999 1.00 0.17 H new ATOM 0 HA LYS A 28 -1.027 7.574 -3.728 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -2.875 9.640 -2.867 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -1.882 9.596 -4.310 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -3.627 8.101 -5.403 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -4.635 8.299 -3.984 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -3.644 10.907 -4.968 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -4.521 10.050 -6.220 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -6.529 9.951 -4.928 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -5.687 10.246 -3.419 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -6.859 12.223 -4.170 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -5.184 12.505 -4.174 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -6.000 12.219 -5.635 1.00 2.67 H new ATOM 430 N VAL A 29 -2.922 7.372 -1.059 1.00 0.18 N ATOM 431 CA VAL A 29 -2.843 7.366 0.433 1.00 0.18 C ATOM 432 C VAL A 29 -1.675 6.493 0.894 1.00 0.15 C ATOM 433 O VAL A 29 -0.815 6.940 1.628 1.00 0.18 O ATOM 434 CB VAL A 29 -4.151 6.820 1.005 1.00 0.18 C ATOM 435 CG1 VAL A 29 -3.962 6.519 2.494 1.00 0.20 C ATOM 436 CG2 VAL A 29 -5.250 7.871 0.838 1.00 0.23 C ATOM 0 H VAL A 29 -3.824 7.106 -1.454 1.00 0.18 H new ATOM 0 HA VAL A 29 -2.683 8.384 0.789 1.00 0.18 H new ATOM 0 HB VAL A 29 -4.432 5.908 0.478 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -4.892 6.129 2.907 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.171 5.779 2.618 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -3.688 7.434 3.018 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -6.186 7.487 1.244 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -4.969 8.779 1.371 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -5.380 8.097 -0.220 1.00 0.23 H new ATOM 446 N PHE A 30 -1.666 5.266 0.454 1.00 0.10 N ATOM 447 CA PHE A 30 -0.555 4.359 0.858 1.00 0.09 C ATOM 448 C PHE A 30 0.769 4.880 0.289 1.00 0.10 C ATOM 449 O PHE A 30 1.769 4.919 0.973 1.00 0.15 O ATOM 450 CB PHE A 30 -0.826 2.954 0.313 1.00 0.10 C ATOM 451 CG PHE A 30 -1.661 2.151 1.321 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.178 1.893 2.595 1.00 0.09 C ATOM 453 CD2 PHE A 30 -2.910 1.669 0.969 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.936 1.167 3.496 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.660 0.944 1.871 1.00 0.10 C ATOM 456 CZ PHE A 30 -3.173 0.692 3.131 1.00 0.10 C ATOM 0 H PHE A 30 -2.370 4.855 -0.160 1.00 0.10 H new ATOM 0 HA PHE A 30 -0.491 4.325 1.946 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -1.354 3.020 -0.638 1.00 0.10 H new ATOM 0 HB3 PHE A 30 0.117 2.442 0.120 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.205 2.261 2.885 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.300 1.862 -0.019 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.555 0.973 4.488 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.633 0.573 1.586 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.762 0.121 3.834 1.00 0.10 H new ATOM 466 N LYS A 31 0.746 5.268 -0.955 1.00 0.10 N ATOM 467 CA LYS A 31 1.993 5.797 -1.574 1.00 0.12 C ATOM 468 C LYS A 31 2.573 6.905 -0.693 1.00 0.13 C ATOM 469 O LYS A 31 3.770 6.991 -0.504 1.00 0.16 O ATOM 470 CB LYS A 31 1.663 6.356 -2.953 1.00 0.13 C ATOM 471 CG LYS A 31 2.961 6.666 -3.701 1.00 0.21 C ATOM 472 CD LYS A 31 2.612 7.238 -5.078 1.00 0.67 C ATOM 473 CE LYS A 31 3.860 7.869 -5.699 1.00 1.32 C ATOM 474 NZ LYS A 31 3.508 8.579 -6.961 1.00 2.07 N ATOM 0 H LYS A 31 -0.072 5.243 -1.564 1.00 0.10 H new ATOM 0 HA LYS A 31 2.727 4.997 -1.668 1.00 0.12 H new ATOM 0 HB2 LYS A 31 1.069 5.636 -3.516 1.00 0.13 H new ATOM 0 HB3 LYS A 31 1.061 7.260 -2.856 1.00 0.13 H new ATOM 0 HG2 LYS A 31 3.561 7.380 -3.137 1.00 0.21 H new ATOM 0 HG3 LYS A 31 3.560 5.762 -3.809 1.00 0.21 H new ATOM 0 HD2 LYS A 31 2.230 6.449 -5.725 1.00 0.67 H new ATOM 0 HD3 LYS A 31 1.822 7.984 -4.985 1.00 0.67 H new ATOM 0 HE2 LYS A 31 4.311 8.568 -4.995 1.00 1.32 H new ATOM 0 HE3 LYS A 31 4.603 7.098 -5.903 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 4.365 9.002 -7.372 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 3.098 7.903 -7.637 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 2.816 9.328 -6.757 1.00 2.07 H new ATOM 488 N GLN A 32 1.707 7.730 -0.171 1.00 0.13 N ATOM 489 CA GLN A 32 2.188 8.829 0.712 1.00 0.16 C ATOM 490 C GLN A 32 2.944 8.235 1.903 1.00 0.16 C ATOM 491 O GLN A 32 3.925 8.788 2.359 1.00 0.19 O ATOM 492 CB GLN A 32 0.986 9.634 1.209 1.00 0.19 C ATOM 493 CG GLN A 32 1.486 10.880 1.947 1.00 0.28 C ATOM 494 CD GLN A 32 0.299 11.597 2.592 1.00 1.02 C ATOM 495 OE1 GLN A 32 -0.814 11.109 2.584 1.00 1.84 O ATOM 496 NE2 GLN A 32 0.491 12.754 3.162 1.00 1.77 N ATOM 0 H GLN A 32 0.698 7.692 -0.316 1.00 0.13 H new ATOM 0 HA GLN A 32 2.859 9.483 0.155 1.00 0.16 H new ATOM 0 HB2 GLN A 32 0.354 9.923 0.369 1.00 0.19 H new ATOM 0 HB3 GLN A 32 0.374 9.024 1.873 1.00 0.19 H new ATOM 0 HG2 GLN A 32 2.213 10.598 2.709 1.00 0.28 H new ATOM 0 HG3 GLN A 32 1.995 11.548 1.252 1.00 0.28 H new ATOM 0 HE21 GLN A 32 1.423 13.169 3.172 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -0.290 13.244 3.598 1.00 1.77 H new ATOM 505 N TYR A 33 2.466 7.116 2.380 1.00 0.14 N ATOM 506 CA TYR A 33 3.147 6.462 3.535 1.00 0.15 C ATOM 507 C TYR A 33 4.501 5.903 3.088 1.00 0.16 C ATOM 508 O TYR A 33 5.533 6.255 3.627 1.00 0.19 O ATOM 509 CB TYR A 33 2.272 5.320 4.055 1.00 0.17 C ATOM 510 CG TYR A 33 3.001 4.607 5.193 1.00 0.19 C ATOM 511 CD1 TYR A 33 3.969 3.664 4.917 1.00 0.22 C ATOM 512 CD2 TYR A 33 2.703 4.895 6.510 1.00 0.21 C ATOM 513 CE1 TYR A 33 4.630 3.018 5.940 1.00 0.25 C ATOM 514 CE2 TYR A 33 3.366 4.248 7.535 1.00 0.24 C ATOM 515 CZ TYR A 33 4.334 3.304 7.256 1.00 0.26 C ATOM 516 OH TYR A 33 4.996 2.656 8.280 1.00 0.30 O ATOM 0 H TYR A 33 1.642 6.631 2.024 1.00 0.14 H new ATOM 0 HA TYR A 33 3.304 7.195 4.326 1.00 0.15 H new ATOM 0 HB2 TYR A 33 1.316 5.709 4.407 1.00 0.17 H new ATOM 0 HB3 TYR A 33 2.054 4.618 3.250 1.00 0.17 H new ATOM 0 HD1 TYR A 33 4.211 3.430 3.891 1.00 0.22 H new ATOM 0 HD2 TYR A 33 1.947 5.631 6.740 1.00 0.21 H new ATOM 0 HE1 TYR A 33 5.386 2.282 5.709 1.00 0.25 H new ATOM 0 HE2 TYR A 33 3.125 4.482 8.561 1.00 0.24 H new ATOM 0 HH TYR A 33 4.663 2.981 9.142 1.00 0.30 H new ATOM 526 N ALA A 34 4.464 5.042 2.112 1.00 0.15 N ATOM 527 CA ALA A 34 5.735 4.444 1.604 1.00 0.18 C ATOM 528 C ALA A 34 6.780 5.540 1.369 1.00 0.20 C ATOM 529 O ALA A 34 7.952 5.348 1.625 1.00 0.25 O ATOM 530 CB ALA A 34 5.453 3.721 0.288 1.00 0.20 C ATOM 0 H ALA A 34 3.615 4.725 1.644 1.00 0.15 H new ATOM 0 HA ALA A 34 6.122 3.741 2.342 1.00 0.18 H new ATOM 0 HB1 ALA A 34 6.376 3.281 -0.090 1.00 0.20 H new ATOM 0 HB2 ALA A 34 4.718 2.934 0.456 1.00 0.20 H new ATOM 0 HB3 ALA A 34 5.064 4.431 -0.441 1.00 0.20 H new ATOM 536 N ASN A 35 6.334 6.666 0.881 1.00 0.20 N ATOM 537 CA ASN A 35 7.291 7.781 0.621 1.00 0.25 C ATOM 538 C ASN A 35 8.049 8.138 1.902 1.00 0.26 C ATOM 539 O ASN A 35 9.237 8.397 1.873 1.00 0.33 O ATOM 540 CB ASN A 35 6.518 9.004 0.129 1.00 0.29 C ATOM 541 CG ASN A 35 7.502 10.032 -0.432 1.00 0.48 C ATOM 542 OD1 ASN A 35 8.563 9.691 -0.913 1.00 1.11 O ATOM 543 ND2 ASN A 35 7.189 11.298 -0.391 1.00 1.23 N ATOM 0 H ASN A 35 5.359 6.862 0.653 1.00 0.20 H new ATOM 0 HA ASN A 35 8.008 7.466 -0.137 1.00 0.25 H new ATOM 0 HB2 ASN A 35 5.803 8.711 -0.639 1.00 0.29 H new ATOM 0 HB3 ASN A 35 5.946 9.440 0.948 1.00 0.29 H new ATOM 0 HD21 ASN A 35 7.834 11.995 -0.762 1.00 1.23 H new ATOM 0 HD22 ASN A 35 6.299 11.590 0.012 1.00 1.23 H new ATOM 550 N ASP A 36 7.346 8.145 3.003 1.00 0.26 N ATOM 551 CA ASP A 36 8.013 8.481 4.295 1.00 0.30 C ATOM 552 C ASP A 36 9.023 7.390 4.666 1.00 0.32 C ATOM 553 O ASP A 36 9.616 7.427 5.726 1.00 0.45 O ATOM 554 CB ASP A 36 6.954 8.593 5.390 1.00 0.38 C ATOM 555 CG ASP A 36 6.272 9.959 5.297 1.00 0.58 C ATOM 556 OD1 ASP A 36 6.480 10.600 4.279 1.00 1.29 O ATOM 557 OD2 ASP A 36 5.580 10.285 6.247 1.00 1.19 O ATOM 0 H ASP A 36 6.350 7.935 3.065 1.00 0.26 H new ATOM 0 HA ASP A 36 8.541 9.429 4.193 1.00 0.30 H new ATOM 0 HB2 ASP A 36 6.217 7.798 5.281 1.00 0.38 H new ATOM 0 HB3 ASP A 36 7.414 8.469 6.370 1.00 0.38 H new ATOM 562 N ASN A 37 9.190 6.441 3.779 1.00 0.33 N ATOM 563 CA ASN A 37 10.155 5.328 4.045 1.00 0.40 C ATOM 564 C ASN A 37 11.144 5.201 2.881 1.00 0.42 C ATOM 565 O ASN A 37 12.267 4.772 3.062 1.00 0.59 O ATOM 566 CB ASN A 37 9.380 4.022 4.200 1.00 0.43 C ATOM 567 CG ASN A 37 8.600 4.049 5.516 1.00 0.48 C ATOM 568 OD1 ASN A 37 9.033 3.512 6.518 1.00 0.64 O ATOM 569 ND2 ASN A 37 7.450 4.662 5.558 1.00 0.59 N ATOM 0 H ASN A 37 8.702 6.388 2.885 1.00 0.33 H new ATOM 0 HA ASN A 37 10.710 5.541 4.959 1.00 0.40 H new ATOM 0 HB2 ASN A 37 8.696 3.890 3.361 1.00 0.43 H new ATOM 0 HB3 ASN A 37 10.066 3.175 4.188 1.00 0.43 H new ATOM 0 HD21 ASN A 37 6.918 4.690 6.428 1.00 0.59 H new ATOM 0 HD22 ASN A 37 7.082 5.114 4.721 1.00 0.59 H new ATOM 576 N GLY A 38 10.703 5.577 1.710 1.00 0.32 N ATOM 577 CA GLY A 38 11.601 5.491 0.523 1.00 0.38 C ATOM 578 C GLY A 38 11.312 4.220 -0.281 1.00 0.39 C ATOM 579 O GLY A 38 12.215 3.608 -0.818 1.00 0.72 O ATOM 0 H GLY A 38 9.767 5.937 1.525 1.00 0.32 H new ATOM 0 HA2 GLY A 38 11.461 6.368 -0.110 1.00 0.38 H new ATOM 0 HA3 GLY A 38 12.642 5.494 0.847 1.00 0.38 H new ATOM 583 N VAL A 39 10.054 3.855 -0.345 1.00 0.24 N ATOM 584 CA VAL A 39 9.672 2.625 -1.112 1.00 0.22 C ATOM 585 C VAL A 39 8.735 2.995 -2.266 1.00 0.25 C ATOM 586 O VAL A 39 7.530 3.003 -2.110 1.00 0.40 O ATOM 587 CB VAL A 39 8.961 1.651 -0.174 1.00 0.23 C ATOM 588 CG1 VAL A 39 8.627 0.369 -0.940 1.00 0.26 C ATOM 589 CG2 VAL A 39 9.887 1.313 0.996 1.00 0.32 C ATOM 0 H VAL A 39 9.280 4.351 0.097 1.00 0.24 H new ATOM 0 HA VAL A 39 10.571 2.161 -1.519 1.00 0.22 H new ATOM 0 HB VAL A 39 8.044 2.104 0.202 1.00 0.23 H new ATOM 0 HG11 VAL A 39 8.119 -0.330 -0.275 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.977 0.607 -1.782 1.00 0.26 H new ATOM 0 HG13 VAL A 39 9.547 -0.084 -1.309 1.00 0.26 H new ATOM 0 HG21 VAL A 39 9.384 0.618 1.669 1.00 0.32 H new ATOM 0 HG22 VAL A 39 10.800 0.854 0.617 1.00 0.32 H new ATOM 0 HG23 VAL A 39 10.137 2.225 1.537 1.00 0.32 H new ATOM 599 N ASP A 40 9.314 3.293 -3.403 1.00 0.27 N ATOM 600 CA ASP A 40 8.480 3.669 -4.587 1.00 0.29 C ATOM 601 C ASP A 40 8.966 2.923 -5.835 1.00 0.26 C ATOM 602 O ASP A 40 10.132 2.968 -6.174 1.00 0.36 O ATOM 603 CB ASP A 40 8.594 5.174 -4.821 1.00 0.39 C ATOM 604 CG ASP A 40 7.869 5.920 -3.699 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.291 5.230 -2.875 1.00 1.33 O ATOM 606 OD2 ASP A 40 7.934 7.138 -3.729 1.00 1.21 O ATOM 0 H ASP A 40 10.321 3.292 -3.562 1.00 0.27 H new ATOM 0 HA ASP A 40 7.442 3.398 -4.395 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.643 5.470 -4.851 1.00 0.39 H new ATOM 0 HB3 ASP A 40 8.161 5.437 -5.786 1.00 0.39 H new ATOM 611 N GLY A 41 8.060 2.250 -6.489 1.00 0.20 N ATOM 612 CA GLY A 41 8.449 1.498 -7.716 1.00 0.22 C ATOM 613 C GLY A 41 7.216 0.864 -8.362 1.00 0.18 C ATOM 614 O GLY A 41 6.495 1.512 -9.095 1.00 0.26 O ATOM 0 H GLY A 41 7.075 2.188 -6.230 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.934 2.170 -8.424 1.00 0.22 H new ATOM 0 HA3 GLY A 41 9.174 0.724 -7.462 1.00 0.22 H new ATOM 618 N GLU A 42 7.001 -0.392 -8.074 1.00 0.13 N ATOM 619 CA GLU A 42 5.817 -1.093 -8.656 1.00 0.15 C ATOM 620 C GLU A 42 4.720 -1.210 -7.601 1.00 0.14 C ATOM 621 O GLU A 42 4.996 -1.524 -6.461 1.00 0.18 O ATOM 622 CB GLU A 42 6.235 -2.484 -9.104 1.00 0.21 C ATOM 623 CG GLU A 42 7.599 -2.405 -9.791 1.00 0.31 C ATOM 624 CD GLU A 42 7.717 -3.537 -10.813 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.332 -4.637 -10.450 1.00 1.98 O ATOM 626 OE2 GLU A 42 8.187 -3.239 -11.899 1.00 2.07 O ATOM 0 H GLU A 42 7.589 -0.961 -7.465 1.00 0.13 H new ATOM 0 HA GLU A 42 5.439 -0.527 -9.507 1.00 0.15 H new ATOM 0 HB2 GLU A 42 6.285 -3.155 -8.246 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.494 -2.896 -9.788 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.715 -1.440 -10.285 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.396 -2.482 -9.052 1.00 0.31 H new ATOM 633 N TRP A 43 3.501 -0.969 -8.009 1.00 0.13 N ATOM 634 CA TRP A 43 2.365 -1.045 -7.038 1.00 0.11 C ATOM 635 C TRP A 43 1.324 -2.064 -7.504 1.00 0.11 C ATOM 636 O TRP A 43 0.970 -2.104 -8.667 1.00 0.13 O ATOM 637 CB TRP A 43 1.725 0.335 -6.941 1.00 0.12 C ATOM 638 CG TRP A 43 2.594 1.207 -6.033 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.774 1.689 -6.403 1.00 0.13 C ATOM 640 CD2 TRP A 43 2.312 1.548 -4.779 1.00 0.12 C ATOM 641 NE1 TRP A 43 4.207 2.345 -5.318 1.00 0.13 N ATOM 642 CE2 TRP A 43 3.348 2.303 -4.247 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.211 1.257 -3.980 1.00 0.11 C ATOM 644 CZ2 TRP A 43 3.285 2.756 -2.946 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.156 1.713 -2.679 1.00 0.11 C ATOM 646 CH2 TRP A 43 2.190 2.461 -2.163 1.00 0.12 C ATOM 0 H TRP A 43 3.242 -0.724 -8.965 1.00 0.13 H new ATOM 0 HA TRP A 43 2.738 -1.362 -6.064 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.640 0.784 -7.930 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.715 0.257 -6.539 1.00 0.12 H new ATOM 0 HD1 TRP A 43 4.269 1.578 -7.356 1.00 0.13 H new ATOM 0 HE1 TRP A 43 5.101 2.835 -5.290 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.396 0.672 -4.380 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 4.095 3.343 -2.540 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.299 1.482 -2.064 1.00 0.11 H new ATOM 0 HH2 TRP A 43 2.143 2.817 -1.144 1.00 0.12 H new ATOM 657 N THR A 44 0.860 -2.864 -6.577 1.00 0.10 N ATOM 658 CA THR A 44 -0.167 -3.897 -6.929 1.00 0.10 C ATOM 659 C THR A 44 -1.417 -3.736 -6.051 1.00 0.11 C ATOM 660 O THR A 44 -1.392 -3.062 -5.040 1.00 0.22 O ATOM 661 CB THR A 44 0.434 -5.291 -6.713 1.00 0.12 C ATOM 662 OG1 THR A 44 1.059 -5.222 -5.437 1.00 0.22 O ATOM 663 CG2 THR A 44 1.565 -5.577 -7.698 1.00 0.22 C ATOM 0 H THR A 44 1.144 -2.849 -5.598 1.00 0.10 H new ATOM 0 HA THR A 44 -0.457 -3.770 -7.972 1.00 0.10 H new ATOM 0 HB THR A 44 -0.342 -6.049 -6.822 1.00 0.12 H new ATOM 0 HG1 THR A 44 0.733 -4.433 -4.955 1.00 0.22 H new ATOM 0 HG21 THR A 44 1.965 -6.574 -7.513 1.00 0.22 H new ATOM 0 HG22 THR A 44 1.182 -5.523 -8.717 1.00 0.22 H new ATOM 0 HG23 THR A 44 2.356 -4.839 -7.568 1.00 0.22 H new ATOM 671 N TYR A 45 -2.483 -4.363 -6.468 1.00 0.09 N ATOM 672 CA TYR A 45 -3.762 -4.276 -5.696 1.00 0.09 C ATOM 673 C TYR A 45 -4.399 -5.669 -5.627 1.00 0.10 C ATOM 674 O TYR A 45 -4.573 -6.322 -6.638 1.00 0.10 O ATOM 675 CB TYR A 45 -4.701 -3.295 -6.431 1.00 0.10 C ATOM 676 CG TYR A 45 -5.858 -2.799 -5.517 1.00 0.10 C ATOM 677 CD1 TYR A 45 -6.717 -3.679 -4.864 1.00 0.10 C ATOM 678 CD2 TYR A 45 -6.056 -1.444 -5.345 1.00 0.10 C ATOM 679 CE1 TYR A 45 -7.733 -3.199 -4.061 1.00 0.11 C ATOM 680 CE2 TYR A 45 -7.076 -0.972 -4.545 1.00 0.11 C ATOM 681 CZ TYR A 45 -7.919 -1.845 -3.897 1.00 0.11 C ATOM 682 OH TYR A 45 -8.936 -1.372 -3.094 1.00 0.12 O ATOM 0 H TYR A 45 -2.526 -4.934 -7.312 1.00 0.09 H new ATOM 0 HA TYR A 45 -3.581 -3.921 -4.681 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -4.126 -2.439 -6.784 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -5.119 -3.784 -7.311 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -6.588 -4.744 -4.986 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.403 -0.743 -5.844 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -8.388 -3.893 -3.556 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.214 0.093 -4.426 1.00 0.11 H new ATOM 0 HH TYR A 45 -9.007 -1.931 -2.292 1.00 0.12 H new ATOM 692 N ASP A 46 -4.731 -6.090 -4.433 1.00 0.10 N ATOM 693 CA ASP A 46 -5.366 -7.437 -4.268 1.00 0.12 C ATOM 694 C ASP A 46 -6.852 -7.281 -3.913 1.00 0.13 C ATOM 695 O ASP A 46 -7.242 -7.435 -2.773 1.00 0.19 O ATOM 696 CB ASP A 46 -4.651 -8.187 -3.146 1.00 0.13 C ATOM 697 CG ASP A 46 -4.923 -9.686 -3.285 1.00 0.17 C ATOM 698 OD1 ASP A 46 -5.941 -10.000 -3.878 1.00 0.21 O ATOM 699 OD2 ASP A 46 -4.095 -10.433 -2.789 1.00 0.24 O ATOM 0 H ASP A 46 -4.592 -5.565 -3.570 1.00 0.10 H new ATOM 0 HA ASP A 46 -5.283 -7.993 -5.202 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -3.579 -7.995 -3.190 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -4.999 -7.831 -2.176 1.00 0.13 H new ATOM 704 N ASP A 47 -7.649 -6.981 -4.900 1.00 0.17 N ATOM 705 CA ASP A 47 -9.109 -6.810 -4.634 1.00 0.20 C ATOM 706 C ASP A 47 -9.737 -8.147 -4.225 1.00 0.22 C ATOM 707 O ASP A 47 -10.926 -8.229 -3.984 1.00 0.31 O ATOM 708 CB ASP A 47 -9.791 -6.294 -5.899 1.00 0.26 C ATOM 709 CG ASP A 47 -11.289 -6.128 -5.634 1.00 0.43 C ATOM 710 OD1 ASP A 47 -11.598 -5.667 -4.549 1.00 1.16 O ATOM 711 OD2 ASP A 47 -12.038 -6.471 -6.534 1.00 1.14 O ATOM 0 H ASP A 47 -7.360 -6.848 -5.869 1.00 0.17 H new ATOM 0 HA ASP A 47 -9.242 -6.097 -3.821 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -9.355 -5.341 -6.198 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -9.631 -6.990 -6.722 1.00 0.26 H new ATOM 716 N ALA A 48 -8.925 -9.166 -4.155 1.00 0.21 N ATOM 717 CA ALA A 48 -9.462 -10.504 -3.768 1.00 0.23 C ATOM 718 C ALA A 48 -9.648 -10.586 -2.247 1.00 0.22 C ATOM 719 O ALA A 48 -10.559 -11.232 -1.768 1.00 0.30 O ATOM 720 CB ALA A 48 -8.482 -11.586 -4.218 1.00 0.29 C ATOM 0 H ALA A 48 -7.924 -9.133 -4.346 1.00 0.21 H new ATOM 0 HA ALA A 48 -10.429 -10.652 -4.249 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -8.868 -12.566 -3.938 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -8.360 -11.539 -5.300 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -7.517 -11.426 -3.737 1.00 0.29 H new ATOM 726 N THR A 49 -8.779 -9.924 -1.525 1.00 0.19 N ATOM 727 CA THR A 49 -8.885 -9.951 -0.032 1.00 0.21 C ATOM 728 C THR A 49 -8.669 -8.546 0.543 1.00 0.18 C ATOM 729 O THR A 49 -8.332 -8.391 1.700 1.00 0.20 O ATOM 730 CB THR A 49 -7.816 -10.896 0.527 1.00 0.26 C ATOM 731 OG1 THR A 49 -6.605 -10.487 -0.101 1.00 0.38 O ATOM 732 CG2 THR A 49 -8.041 -12.334 0.069 1.00 0.42 C ATOM 0 H THR A 49 -8.008 -9.371 -1.899 1.00 0.19 H new ATOM 0 HA THR A 49 -9.879 -10.298 0.250 1.00 0.21 H new ATOM 0 HB THR A 49 -7.821 -10.858 1.616 1.00 0.26 H new ATOM 0 HG1 THR A 49 -5.867 -11.051 0.212 1.00 0.38 H new ATOM 0 HG21 THR A 49 -7.263 -12.974 0.485 1.00 0.42 H new ATOM 0 HG22 THR A 49 -9.017 -12.677 0.413 1.00 0.42 H new ATOM 0 HG23 THR A 49 -8.004 -12.379 -1.019 1.00 0.42 H new ATOM 740 N LYS A 50 -8.863 -7.553 -0.281 1.00 0.15 N ATOM 741 CA LYS A 50 -8.673 -6.154 0.203 1.00 0.14 C ATOM 742 C LYS A 50 -7.292 -6.011 0.844 1.00 0.13 C ATOM 743 O LYS A 50 -7.177 -5.682 2.009 1.00 0.16 O ATOM 744 CB LYS A 50 -9.751 -5.817 1.230 1.00 0.18 C ATOM 745 CG LYS A 50 -11.129 -5.961 0.582 1.00 0.29 C ATOM 746 CD LYS A 50 -12.198 -5.506 1.578 1.00 0.81 C ATOM 747 CE LYS A 50 -13.574 -5.614 0.921 1.00 1.46 C ATOM 748 NZ LYS A 50 -14.455 -6.522 1.707 1.00 2.16 N ATOM 0 H LYS A 50 -9.142 -7.646 -1.258 1.00 0.15 H new ATOM 0 HA LYS A 50 -8.750 -5.469 -0.641 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -9.670 -6.481 2.091 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -9.614 -4.800 1.598 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -11.182 -5.362 -0.327 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -11.302 -6.997 0.291 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -12.161 -6.122 2.476 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -12.009 -4.478 1.888 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -14.029 -4.626 0.851 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -13.470 -5.990 -0.097 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -15.386 -6.585 1.248 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -14.026 -7.468 1.752 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -14.569 -6.147 2.670 1.00 2.16 H new ATOM 762 N THR A 51 -6.281 -6.263 0.065 1.00 0.11 N ATOM 763 CA THR A 51 -4.889 -6.162 0.598 1.00 0.11 C ATOM 764 C THR A 51 -3.986 -5.468 -0.440 1.00 0.09 C ATOM 765 O THR A 51 -3.756 -5.993 -1.510 1.00 0.09 O ATOM 766 CB THR A 51 -4.384 -7.592 0.882 1.00 0.13 C ATOM 767 OG1 THR A 51 -5.130 -8.012 2.018 1.00 0.28 O ATOM 768 CG2 THR A 51 -2.920 -7.636 1.332 1.00 0.23 C ATOM 0 H THR A 51 -6.353 -6.534 -0.916 1.00 0.11 H new ATOM 0 HA THR A 51 -4.869 -5.573 1.515 1.00 0.11 H new ATOM 0 HB THR A 51 -4.487 -8.192 -0.022 1.00 0.13 H new ATOM 0 HG1 THR A 51 -4.866 -8.923 2.264 1.00 0.28 H new ATOM 0 HG21 THR A 51 -2.627 -8.670 1.515 1.00 0.23 H new ATOM 0 HG22 THR A 51 -2.287 -7.212 0.553 1.00 0.23 H new ATOM 0 HG23 THR A 51 -2.804 -7.058 2.249 1.00 0.23 H new ATOM 776 N PHE A 52 -3.492 -4.302 -0.099 1.00 0.07 N ATOM 777 CA PHE A 52 -2.612 -3.587 -1.056 1.00 0.07 C ATOM 778 C PHE A 52 -1.210 -4.186 -0.984 1.00 0.07 C ATOM 779 O PHE A 52 -0.873 -4.856 -0.027 1.00 0.09 O ATOM 780 CB PHE A 52 -2.538 -2.118 -0.675 1.00 0.07 C ATOM 781 CG PHE A 52 -3.244 -1.271 -1.736 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.576 -0.848 -2.875 1.00 0.08 C ATOM 783 CD2 PHE A 52 -4.560 -0.919 -1.568 1.00 0.08 C ATOM 784 CE1 PHE A 52 -3.231 -0.077 -3.819 1.00 0.09 C ATOM 785 CE2 PHE A 52 -5.206 -0.146 -2.498 1.00 0.09 C ATOM 786 CZ PHE A 52 -4.543 0.280 -3.621 1.00 0.09 C ATOM 0 H PHE A 52 -3.660 -3.826 0.787 1.00 0.07 H new ATOM 0 HA PHE A 52 -3.012 -3.686 -2.065 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -3.004 -1.961 0.298 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -1.497 -1.809 -0.583 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.542 -1.121 -3.026 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -5.094 -1.255 -0.691 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -2.712 0.244 -4.710 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -6.239 0.128 -2.346 1.00 0.09 H new ATOM 0 HZ PHE A 52 -5.052 0.895 -4.348 1.00 0.09 H new ATOM 796 N THR A 53 -0.418 -3.943 -1.981 1.00 0.07 N ATOM 797 CA THR A 53 0.960 -4.492 -1.948 1.00 0.08 C ATOM 798 C THR A 53 1.862 -3.707 -2.896 1.00 0.09 C ATOM 799 O THR A 53 1.480 -3.394 -4.002 1.00 0.13 O ATOM 800 CB THR A 53 0.918 -5.962 -2.364 1.00 0.10 C ATOM 801 OG1 THR A 53 0.129 -6.597 -1.363 1.00 0.14 O ATOM 802 CG2 THR A 53 2.295 -6.619 -2.267 1.00 0.12 C ATOM 0 H THR A 53 -0.658 -3.396 -2.808 1.00 0.07 H new ATOM 0 HA THR A 53 1.362 -4.407 -0.939 1.00 0.08 H new ATOM 0 HB THR A 53 0.550 -6.047 -3.386 1.00 0.10 H new ATOM 0 HG1 THR A 53 0.130 -6.050 -0.550 1.00 0.14 H new ATOM 0 HG21 THR A 53 2.222 -7.663 -2.571 1.00 0.12 H new ATOM 0 HG22 THR A 53 2.994 -6.098 -2.922 1.00 0.12 H new ATOM 0 HG23 THR A 53 2.652 -6.565 -1.239 1.00 0.12 H new ATOM 810 N VAL A 54 3.040 -3.402 -2.431 1.00 0.09 N ATOM 811 CA VAL A 54 3.999 -2.641 -3.279 1.00 0.10 C ATOM 812 C VAL A 54 5.385 -3.272 -3.142 1.00 0.11 C ATOM 813 O VAL A 54 5.709 -3.833 -2.113 1.00 0.11 O ATOM 814 CB VAL A 54 4.040 -1.187 -2.798 1.00 0.10 C ATOM 815 CG1 VAL A 54 4.685 -1.143 -1.422 1.00 0.12 C ATOM 816 CG2 VAL A 54 4.870 -0.339 -3.763 1.00 0.12 C ATOM 0 H VAL A 54 3.381 -3.646 -1.501 1.00 0.09 H new ATOM 0 HA VAL A 54 3.688 -2.668 -4.323 1.00 0.10 H new ATOM 0 HB VAL A 54 3.025 -0.792 -2.755 1.00 0.10 H new ATOM 0 HG11 VAL A 54 4.720 -0.112 -1.069 1.00 0.12 H new ATOM 0 HG12 VAL A 54 4.100 -1.745 -0.727 1.00 0.12 H new ATOM 0 HG13 VAL A 54 5.698 -1.540 -1.482 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.893 0.693 -3.413 1.00 0.12 H new ATOM 0 HG22 VAL A 54 5.887 -0.730 -3.809 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.422 -0.375 -4.756 1.00 0.12 H new ATOM 826 N THR A 55 6.170 -3.174 -4.172 1.00 0.12 N ATOM 827 CA THR A 55 7.534 -3.776 -4.109 1.00 0.14 C ATOM 828 C THR A 55 8.542 -2.902 -4.867 1.00 0.14 C ATOM 829 O THR A 55 8.412 -2.690 -6.057 1.00 0.18 O ATOM 830 CB THR A 55 7.490 -5.167 -4.742 1.00 0.18 C ATOM 831 OG1 THR A 55 6.509 -5.876 -3.992 1.00 0.29 O ATOM 832 CG2 THR A 55 8.793 -5.928 -4.522 1.00 0.21 C ATOM 0 H THR A 55 5.934 -2.709 -5.049 1.00 0.12 H new ATOM 0 HA THR A 55 7.847 -3.845 -3.067 1.00 0.14 H new ATOM 0 HB THR A 55 7.298 -5.081 -5.812 1.00 0.18 H new ATOM 0 HG1 THR A 55 6.423 -6.786 -4.344 1.00 0.29 H new ATOM 0 HG21 THR A 55 8.723 -6.912 -4.986 1.00 0.21 H new ATOM 0 HG22 THR A 55 9.618 -5.374 -4.969 1.00 0.21 H new ATOM 0 HG23 THR A 55 8.971 -6.043 -3.453 1.00 0.21 H new ATOM 840 N GLU A 56 9.527 -2.414 -4.161 1.00 0.13 N ATOM 841 CA GLU A 56 10.556 -1.553 -4.826 1.00 0.15 C ATOM 842 C GLU A 56 11.341 -2.385 -5.849 1.00 0.18 C ATOM 843 O GLU A 56 10.965 -3.536 -6.012 1.00 1.10 O ATOM 844 CB GLU A 56 11.523 -1.014 -3.746 1.00 0.18 C ATOM 845 CG GLU A 56 11.803 0.499 -3.928 1.00 0.22 C ATOM 846 CD GLU A 56 13.017 0.687 -4.841 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.854 0.428 -6.021 1.00 1.84 O ATOM 848 OE2 GLU A 56 14.040 1.082 -4.304 1.00 1.95 O ATOM 849 OXT GLU A 56 12.267 -1.825 -6.408 1.00 1.12 O ATOM 0 H GLU A 56 9.666 -2.570 -3.163 1.00 0.13 H new ATOM 0 HA GLU A 56 10.071 -0.723 -5.340 1.00 0.15 H new ATOM 0 HB2 GLU A 56 11.098 -1.189 -2.758 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.462 -1.565 -3.791 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.931 0.992 -4.358 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.987 0.965 -2.960 1.00 0.22 H new TER 856 GLU A 56 END