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USER MOD reduce.4.9.210817 H: found=419, std=549, add=0, rem=0, adj=19 HEADER IMMUNOGLOBULIN BINDING PROTEIN 15-MAY-91 2GB1 TITLE A NOVEL, HIGHLY STABLE FOLD OF THE IMMUNOGLOBULIN BINDING DOMAIN OF TITLE 2 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 3 09-MAR-22 2GB1 1 REMARK 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,M.WHITLOW, JRNL AUTH 2 P.T.WINGFIELD,G.M.CLORE JRNL TITL A NOVEL, HIGHLY STABLE FOLD OF THE IMMUNOGLOBULIN BINDING JRNL TITL 2 DOMAIN OF STREPTOCOCCAL PROTEIN G. JRNL REF SCIENCE V. 253 657 1991 JRNL REFN ISSN 0036-8075 JRNL PMID 1871600 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : 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. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000178123. 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 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 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. = 8.6 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 69:sc= 1.06 USER MOD Set 1.2: A 51 THR OG1 : rot 75:sc= 2.11 USER MOD Single : A 1 MET N :NH3+ -172:sc= 1.2 (180deg=1.14) USER MOD Single : A 2 THR OG1 : rot -170:sc= 1.1 USER MOD Single : A 3 TYR OH : rot -6:sc= 0.0428 USER MOD Single : A 4 LYS NZ :NH3+ -163:sc= 0.541 (180deg=0.0725) USER MOD Single : A 8 ASN : amide:sc= 0.548 X(o=0.55,f=0.24) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -170:sc= 0.464 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 179:sc= 0.671 USER MOD Single : A 17 THR OG1 : rot -170:sc= 0.513 USER MOD Single : A 18 THR OG1 : rot 136:sc= 2.16 USER MOD Single : A 25 THR OG1 : rot -41:sc= 1.33 USER MOD Single : A 28 LYS NZ :NH3+ 126:sc= 0.724 (180deg=0.46) USER MOD Single : A 31 LYS NZ :NH3+ 153:sc= 0.571 (180deg=0.209) USER MOD Single : A 32 GLN : amide:sc= 0.395 K(o=0.4,f=-1.2!) USER MOD Single : A 33 TYR OH : rot 11:sc= 0.0537 USER MOD Single : A 35 ASN : amide:sc= 0.405 K(o=0.4,f=-1!) USER MOD Single : A 37 ASN : amide:sc= 3.25 K(o=3.2,f=1.3) USER MOD Single : A 44 THR OG1 : rot 26:sc= 1.74 USER MOD Single : A 45 TYR OH : rot 60:sc= 0.889 USER MOD Single : A 50 LYS NZ :NH3+ -166:sc= 0.557 (180deg=0.352) USER MOD Single : A 53 THR OG1 : rot -17:sc= 2.91 USER MOD Single : A 55 THR OG1 : rot 179:sc= 1.95 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 9 H1 MET A 1 -15.003 0.709 4.648 1.00 1.80 H std ATOM 10 H2 MET A 1 -13.901 0.945 5.566 1.00 1.82 H std ATOM 11 H3 MET A 1 -14.063 1.787 4.393 1.00 1.78 H std ATOM 12 HA MET A 1 -13.481 -0.884 4.198 1.00 0.43 H std ATOM 13 HB2 MET A 1 -13.370 1.079 2.144 1.00 1.75 H std ATOM 14 HB3 MET A 1 -13.010 -0.444 1.931 1.00 1.81 H std ATOM 15 HG2 MET A 1 -15.095 -0.646 1.321 1.00 2.08 H std ATOM 16 HG3 MET A 1 -15.381 -0.699 2.858 1.00 1.91 H std ATOM 17 HE1 MET A 1 -17.488 -0.632 1.774 1.00 3.17 H std ATOM 18 HE2 MET A 1 -18.269 0.478 2.592 1.00 3.21 H std ATOM 19 HE3 MET A 1 -18.167 0.580 1.015 1.00 3.33 H std 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 27 H THR A 2 -11.496 -1.398 4.868 1.00 0.23 H std ATOM 28 HA THR A 2 -9.368 0.399 4.632 1.00 0.19 H std ATOM 29 HB THR A 2 -9.611 -1.324 6.904 1.00 0.20 H std ATOM 30 HG1 THR A 2 -10.229 0.639 7.822 1.00 0.31 H std ATOM 31 HG21 THR A 2 -7.448 -0.108 6.200 1.00 1.04 H std ATOM 32 HG22 THR A 2 -8.140 1.066 7.003 1.00 1.00 H std ATOM 33 HG23 THR A 2 -7.797 -0.296 7.730 1.00 1.02 H std 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 46 H TYR A 3 -7.880 -0.420 3.252 1.00 0.10 H std ATOM 47 HA TYR A 3 -7.670 -3.147 2.825 1.00 0.08 H std ATOM 48 HB2 TYR A 3 -6.190 -1.250 1.327 1.00 0.08 H std ATOM 49 HB3 TYR A 3 -6.582 -2.711 0.868 1.00 0.08 H std ATOM 50 HD1 TYR A 3 -8.101 0.444 1.544 1.00 0.12 H std ATOM 51 HD2 TYR A 3 -8.621 -3.047 -0.318 1.00 0.11 H std ATOM 52 HE1 TYR A 3 -10.033 1.246 0.577 1.00 0.15 H std ATOM 53 HE2 TYR A 3 -10.548 -2.244 -1.290 1.00 0.14 H std ATOM 54 HH TYR A 3 -11.804 0.823 -0.712 1.00 0.19 H std 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 64 H LYS A 4 -5.506 -4.158 2.744 1.00 0.10 H std ATOM 65 HA LYS A 4 -3.805 -3.245 4.767 1.00 0.10 H std ATOM 66 HB2 LYS A 4 -4.927 -5.514 4.810 1.00 0.12 H std ATOM 67 HB3 LYS A 4 -3.665 -5.927 3.956 1.00 0.12 H std ATOM 68 HG2 LYS A 4 -2.426 -4.777 5.850 1.00 0.23 H std ATOM 69 HG3 LYS A 4 -3.725 -5.188 6.656 1.00 0.23 H std ATOM 70 HD2 LYS A 4 -3.354 -7.464 5.840 1.00 1.21 H std ATOM 71 HD3 LYS A 4 -1.942 -6.974 5.334 1.00 1.19 H std ATOM 72 HE2 LYS A 4 -1.076 -7.103 7.347 1.00 1.73 H std ATOM 73 HE3 LYS A 4 -2.313 -6.377 8.008 1.00 1.85 H std ATOM 74 HZ1 LYS A 4 -1.979 -9.039 7.667 1.00 2.43 H std ATOM 75 HZ2 LYS A 4 -2.539 -8.362 8.824 1.00 2.47 H std ATOM 76 HZ3 LYS A 4 -3.347 -8.551 7.631 1.00 2.37 H std 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 85 H LEU A 5 -1.929 -2.390 4.050 1.00 0.11 H std ATOM 86 HA LEU A 5 -0.916 -2.944 1.553 1.00 0.11 H std ATOM 87 HB2 LEU A 5 -0.763 -0.713 2.085 1.00 0.11 H std ATOM 88 HB3 LEU A 5 -0.137 -1.026 3.499 1.00 0.11 H std ATOM 89 HG LEU A 5 1.899 -1.733 2.392 1.00 0.13 H std ATOM 90 HD11 LEU A 5 0.554 -0.813 0.057 1.00 0.13 H std ATOM 91 HD12 LEU A 5 2.101 -1.141 0.075 1.00 1.00 H std ATOM 92 HD13 LEU A 5 1.044 -2.299 0.283 1.00 0.13 H std ATOM 93 HD21 LEU A 5 1.539 0.578 3.132 1.00 0.13 H std ATOM 94 HD22 LEU A 5 2.705 0.376 2.084 1.00 1.01 H std ATOM 95 HD23 LEU A 5 1.299 0.919 1.605 1.00 1.01 H std 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 104 H ILE A 6 1.025 -4.012 1.123 1.00 0.11 H std ATOM 105 HA ILE A 6 2.452 -5.156 3.217 1.00 0.13 H std ATOM 106 HB ILE A 6 1.798 -6.433 0.763 1.00 0.16 H std ATOM 107 HG12 ILE A 6 1.335 -7.567 3.312 1.00 0.30 H std ATOM 108 HG13 ILE A 6 0.312 -6.482 2.795 1.00 0.30 H std ATOM 109 HG21 ILE A 6 3.752 -7.203 2.672 1.00 0.36 H std ATOM 110 HG22 ILE A 6 3.140 -8.276 1.684 1.00 1.15 H std ATOM 111 HG23 ILE A 6 3.975 -7.062 1.112 1.00 1.07 H std ATOM 112 HD11 ILE A 6 -0.066 -7.842 0.846 1.00 1.07 H std ATOM 113 HD12 ILE A 6 0.845 -8.961 1.496 1.00 1.07 H std ATOM 114 HD13 ILE A 6 -0.527 -8.567 2.173 1.00 1.05 H std 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 123 H LEU A 7 4.264 -3.907 3.281 1.00 0.11 H std ATOM 124 HA LEU A 7 5.479 -2.863 1.069 1.00 0.12 H std ATOM 125 HB2 LEU A 7 6.205 -2.697 3.798 1.00 0.16 H std ATOM 126 HB3 LEU A 7 7.113 -2.049 2.677 1.00 0.16 H std ATOM 127 HG LEU A 7 4.431 -1.313 2.549 1.00 0.17 H std ATOM 128 HD11 LEU A 7 6.019 -0.579 4.775 1.00 1.02 H std ATOM 129 HD12 LEU A 7 4.861 0.388 4.295 1.00 1.04 H std ATOM 130 HD13 LEU A 7 4.515 -1.068 4.810 1.00 1.05 H std ATOM 131 HD21 LEU A 7 6.305 -0.406 1.214 1.00 1.06 H std ATOM 132 HD22 LEU A 7 5.259 0.651 1.755 1.00 1.05 H std ATOM 133 HD23 LEU A 7 6.641 0.455 2.499 1.00 1.01 H std 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 142 H ASN A 8 6.711 -4.089 -0.234 1.00 0.10 H std ATOM 143 HA ASN A 8 8.299 -6.129 0.784 1.00 0.11 H std ATOM 144 HB2 ASN A 8 6.837 -5.935 -1.533 1.00 0.12 H std ATOM 145 HB3 ASN A 8 8.312 -6.399 -1.857 1.00 0.12 H std ATOM 146 HD21 ASN A 8 5.614 -7.807 -1.603 1.00 0.17 H std ATOM 147 HD22 ASN A 8 5.919 -9.061 -0.858 1.00 0.17 H std 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 152 H GLY A 9 9.166 -3.504 1.008 1.00 0.14 H std ATOM 153 HA2 GLY A 9 10.855 -2.604 -0.829 1.00 0.18 H std ATOM 154 HA3 GLY A 9 11.008 -2.231 0.700 1.00 0.18 H std 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 164 H LYS A 10 13.010 -2.979 -1.259 1.00 0.24 H std ATOM 165 HA LYS A 10 14.072 -5.396 -0.879 1.00 0.30 H std ATOM 166 HB2 LYS A 10 14.877 -3.190 -2.221 1.00 0.38 H std ATOM 167 HB3 LYS A 10 16.116 -3.752 -1.417 1.00 0.38 H std ATOM 168 HG2 LYS A 10 15.934 -5.818 -2.468 1.00 1.83 H std ATOM 169 HG3 LYS A 10 14.571 -5.396 -3.150 1.00 1.80 H std ATOM 170 HD2 LYS A 10 15.601 -4.005 -4.612 1.00 1.87 H std ATOM 171 HD3 LYS A 10 16.906 -3.913 -3.725 1.00 1.88 H std ATOM 172 HE2 LYS A 10 17.567 -5.446 -4.243 1.00 2.69 H std ATOM 173 HE3 LYS A 10 16.473 -5.121 -5.567 1.00 2.69 H std ATOM 174 HZ1 LYS A 10 17.844 -5.074 -6.430 1.00 3.13 H std ATOM 175 HZ2 LYS A 10 18.728 -5.497 -5.356 1.00 3.06 H std ATOM 176 HZ3 LYS A 10 18.035 -6.489 -6.160 1.00 3.00 H std 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 184 H THR A 11 15.233 -2.514 0.525 1.00 0.41 H std ATOM 185 HA THR A 11 16.591 -3.832 2.528 1.00 0.53 H std ATOM 186 HB THR A 11 17.304 -1.489 3.073 1.00 0.71 H std ATOM 187 HG1 THR A 11 16.918 -0.280 1.213 1.00 1.11 H std ATOM 188 HG21 THR A 11 18.672 -3.056 1.724 1.00 1.36 H std ATOM 189 HG22 THR A 11 18.061 -2.326 0.461 1.00 1.38 H std ATOM 190 HG23 THR A 11 18.970 -1.523 1.477 1.00 1.43 H std 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 199 H LEU A 12 13.581 -3.085 2.342 1.00 0.33 H std ATOM 200 HA LEU A 12 13.131 -2.934 5.049 1.00 0.30 H std ATOM 201 HB2 LEU A 12 13.409 -0.633 4.240 1.00 0.35 H std ATOM 202 HB3 LEU A 12 11.989 -0.813 3.571 1.00 0.35 H std ATOM 203 HG LEU A 12 11.311 -1.519 5.897 1.00 0.46 H std ATOM 204 HD11 LEU A 12 13.746 -1.104 6.501 1.00 1.18 H std ATOM 205 HD12 LEU A 12 13.216 0.368 6.733 1.00 1.00 H std ATOM 206 HD13 LEU A 12 12.618 -0.830 7.575 1.00 1.23 H std ATOM 207 HD21 LEU A 12 11.532 1.128 4.928 1.00 1.12 H std ATOM 208 HD22 LEU A 12 10.202 0.288 5.093 1.00 1.14 H std ATOM 209 HD23 LEU A 12 10.919 0.894 6.366 1.00 1.17 H std 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 219 H LYS A 13 11.251 -3.906 5.651 1.00 0.20 H std ATOM 220 HA LYS A 13 9.201 -4.339 3.806 1.00 0.18 H std ATOM 221 HB2 LYS A 13 10.273 -6.376 5.477 1.00 0.20 H std ATOM 222 HB3 LYS A 13 8.930 -6.569 4.669 1.00 0.20 H std ATOM 223 HG2 LYS A 13 10.006 -6.603 2.673 1.00 0.28 H std ATOM 224 HG3 LYS A 13 11.291 -5.897 3.264 1.00 0.28 H std ATOM 225 HD2 LYS A 13 11.846 -7.846 4.452 1.00 1.39 H std ATOM 226 HD3 LYS A 13 10.531 -8.554 3.939 1.00 1.61 H std ATOM 227 HE2 LYS A 13 11.372 -9.140 2.595 1.00 1.82 H std ATOM 228 HE3 LYS A 13 12.719 -8.101 3.001 1.00 1.85 H std ATOM 229 HZ1 LYS A 13 12.710 -10.178 2.808 1.00 2.39 H std ATOM 230 HZ2 LYS A 13 12.829 -9.813 1.406 1.00 2.49 H std ATOM 231 HZ3 LYS A 13 13.740 -9.244 2.385 1.00 2.46 H std 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 236 H GLY A 14 7.098 -4.294 4.666 1.00 0.19 H std ATOM 237 HA2 GLY A 14 6.536 -4.289 7.316 1.00 0.24 H std ATOM 238 HA3 GLY A 14 6.483 -2.818 6.739 1.00 0.24 H std 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 248 H GLU A 15 4.205 -2.926 7.405 1.00 0.19 H std ATOM 249 HA GLU A 15 2.468 -3.337 5.417 1.00 0.18 H std ATOM 250 HB2 GLU A 15 1.238 -5.180 6.356 1.00 0.23 H std ATOM 251 HB3 GLU A 15 2.666 -5.613 5.838 1.00 0.23 H std ATOM 252 HG2 GLU A 15 3.478 -5.339 8.106 1.00 1.00 H std ATOM 253 HG3 GLU A 15 1.974 -5.139 8.559 1.00 0.43 H std 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 261 H THR A 16 0.746 -2.019 5.767 1.00 0.16 H std ATOM 262 HA THR A 16 -0.240 -1.545 8.303 1.00 0.17 H std ATOM 263 HB THR A 16 1.311 0.220 8.166 1.00 0.18 H std ATOM 264 HG1 THR A 16 -0.198 1.810 8.312 1.00 1.02 H std ATOM 265 HG21 THR A 16 0.497 0.336 5.539 1.00 1.07 H std ATOM 266 HG22 THR A 16 0.384 1.764 6.210 1.00 1.02 H std ATOM 267 HG23 THR A 16 1.779 1.022 6.160 1.00 1.09 H std 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 275 H THR A 17 -2.387 -0.709 8.342 1.00 0.15 H std ATOM 276 HA THR A 17 -3.828 -0.984 5.975 1.00 0.14 H std ATOM 277 HB THR A 17 -5.639 -1.700 7.193 1.00 0.16 H std ATOM 278 HG1 THR A 17 -5.589 -1.136 9.373 1.00 0.19 H std ATOM 279 HG21 THR A 17 -3.442 -3.000 7.714 1.00 1.07 H std ATOM 280 HG22 THR A 17 -3.864 -2.553 9.172 1.00 0.20 H std ATOM 281 HG23 THR A 17 -4.835 -3.455 8.309 1.00 1.01 H std 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 289 H THR A 18 -5.002 0.694 5.131 1.00 0.13 H std ATOM 290 HA THR A 18 -5.209 3.102 6.540 1.00 0.16 H std ATOM 291 HB THR A 18 -3.617 3.107 4.598 1.00 0.19 H std ATOM 292 HG1 THR A 18 -3.942 5.120 4.821 1.00 0.23 H std ATOM 293 HG21 THR A 18 -5.532 2.290 3.138 1.00 0.18 H std ATOM 294 HG22 THR A 18 -5.914 3.823 3.116 1.00 0.18 H std ATOM 295 HG23 THR A 18 -4.522 3.347 2.535 1.00 0.18 H std 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 305 H GLU A 19 -7.078 4.370 6.193 1.00 0.17 H std ATOM 306 HA GLU A 19 -9.337 3.011 5.351 1.00 0.19 H std ATOM 307 HB2 GLU A 19 -8.993 4.708 7.356 1.00 0.27 H std ATOM 308 HB3 GLU A 19 -9.918 5.489 6.339 1.00 0.27 H std ATOM 309 HG2 GLU A 19 -11.440 3.656 6.351 1.00 1.66 H std ATOM 310 HG3 GLU A 19 -10.531 2.929 7.423 1.00 1.69 H std 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 316 H ALA A 20 -10.061 3.287 3.312 1.00 0.20 H std ATOM 317 HA ALA A 20 -9.945 5.767 2.059 1.00 0.24 H std ATOM 318 HB1 ALA A 20 -8.823 3.409 1.005 1.00 1.07 H std ATOM 319 HB2 ALA A 20 -9.357 4.499 -0.009 1.00 1.03 H std ATOM 320 HB3 ALA A 20 -8.186 4.855 0.993 1.00 1.01 H std 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 328 H VAL A 21 -11.655 6.219 0.644 1.00 0.27 H std ATOM 329 HA VAL A 21 -13.927 4.700 0.891 1.00 0.33 H std ATOM 330 HB VAL A 21 -14.132 7.059 0.977 1.00 0.39 H std ATOM 331 HG11 VAL A 21 -12.579 7.021 -1.176 1.00 1.08 H std ATOM 332 HG12 VAL A 21 -13.967 7.566 -1.706 1.00 1.07 H std ATOM 333 HG13 VAL A 21 -13.209 8.327 -0.547 1.00 1.14 H std ATOM 334 HG21 VAL A 21 -16.041 5.802 0.304 1.00 1.14 H std ATOM 335 HG22 VAL A 21 -16.050 7.232 -0.370 1.00 1.15 H std ATOM 336 HG23 VAL A 21 -15.600 5.968 -1.206 1.00 1.10 H std 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 345 H ASP A 22 -11.631 5.089 -1.475 1.00 0.23 H std ATOM 346 HA ASP A 22 -12.806 3.217 -3.141 1.00 0.24 H std ATOM 347 HB2 ASP A 22 -12.480 4.568 -5.084 1.00 0.27 H std ATOM 348 HB3 ASP A 22 -13.540 5.210 -4.101 1.00 0.27 H std 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 354 H ALA A 23 -11.257 2.609 -4.980 1.00 0.19 H std ATOM 355 HA ALA A 23 -8.869 1.795 -3.989 1.00 0.18 H std ATOM 356 HB1 ALA A 23 -9.917 1.553 -6.610 1.00 1.05 H std ATOM 357 HB2 ALA A 23 -8.495 0.970 -6.242 1.00 1.05 H std ATOM 358 HB3 ALA A 23 -9.791 0.389 -5.546 1.00 1.01 H std 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 364 H ALA A 24 -9.677 4.373 -5.992 1.00 0.22 H std ATOM 365 HA ALA A 24 -7.281 5.105 -6.937 1.00 0.24 H std ATOM 366 HB1 ALA A 24 -9.591 6.039 -7.465 1.00 1.09 H std ATOM 367 HB2 ALA A 24 -9.099 7.178 -6.484 1.00 1.01 H std ATOM 368 HB3 ALA A 24 -8.292 6.874 -7.810 1.00 1.03 H std 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 376 H THR A 25 -8.903 6.762 -4.440 1.00 0.20 H std ATOM 377 HA THR A 25 -6.902 8.178 -3.447 1.00 0.21 H std ATOM 378 HB THR A 25 -9.236 8.494 -2.797 1.00 0.25 H std ATOM 379 HG1 THR A 25 -7.202 8.531 -1.116 1.00 1.01 H std ATOM 380 HG21 THR A 25 -9.335 6.134 -1.900 1.00 1.00 H std ATOM 381 HG22 THR A 25 -8.646 6.770 -0.626 1.00 1.10 H std ATOM 382 HG23 THR A 25 -10.080 7.259 -1.075 1.00 1.12 H std 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 388 H ALA A 26 -7.537 4.950 -2.921 1.00 0.12 H std ATOM 389 HA ALA A 26 -6.016 4.518 -0.724 1.00 0.12 H std ATOM 390 HB1 ALA A 26 -7.712 2.962 -1.552 1.00 1.02 H std ATOM 391 HB2 ALA A 26 -6.616 2.463 -2.577 1.00 1.00 H std ATOM 392 HB3 ALA A 26 -6.385 2.281 -1.024 1.00 1.00 H std 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 402 H GLU A 27 -5.300 4.413 -4.013 1.00 0.13 H std ATOM 403 HA GLU A 27 -2.844 3.355 -3.991 1.00 0.17 H std ATOM 404 HB2 GLU A 27 -4.106 4.984 -5.926 1.00 0.21 H std ATOM 405 HB3 GLU A 27 -2.606 4.533 -6.139 1.00 0.21 H std ATOM 406 HG2 GLU A 27 -3.300 2.254 -6.019 1.00 0.30 H std ATOM 407 HG3 GLU A 27 -4.801 2.736 -5.881 1.00 0.30 H std 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 417 H LYS A 28 -3.681 6.683 -3.968 1.00 0.17 H std ATOM 418 HA LYS A 28 -1.132 7.603 -3.676 1.00 0.21 H std ATOM 419 HB2 LYS A 28 -2.853 9.564 -2.957 1.00 1.06 H std ATOM 420 HB3 LYS A 28 -1.958 9.517 -4.257 1.00 1.10 H std ATOM 421 HG2 LYS A 28 -3.638 8.190 -5.320 1.00 1.96 H std ATOM 422 HG3 LYS A 28 -4.545 8.356 -4.040 1.00 1.95 H std ATOM 423 HD2 LYS A 28 -3.732 10.824 -4.973 1.00 1.47 H std ATOM 424 HD3 LYS A 28 -4.520 10.046 -6.098 1.00 1.61 H std ATOM 425 HE2 LYS A 28 -6.439 10.029 -4.898 1.00 2.40 H std ATOM 426 HE3 LYS A 28 -5.686 10.294 -3.531 1.00 2.44 H std ATOM 427 HZ1 LYS A 28 -6.543 12.240 -4.010 1.00 3.00 H std ATOM 428 HZ2 LYS A 28 -5.193 12.418 -4.516 1.00 3.03 H std ATOM 429 HZ3 LYS A 28 -6.283 12.140 -5.437 1.00 3.05 H std 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 437 H VAL A 29 -3.651 7.151 -1.458 1.00 0.18 H std ATOM 438 HA VAL A 29 -2.709 8.273 0.750 1.00 0.18 H std ATOM 439 HB VAL A 29 -4.399 6.008 0.536 1.00 0.18 H std ATOM 440 HG11 VAL A 29 -3.373 7.181 2.888 1.00 1.05 H std ATOM 441 HG12 VAL A 29 -4.820 6.546 2.945 1.00 1.02 H std ATOM 442 HG13 VAL A 29 -3.570 5.638 2.604 1.00 1.02 H std ATOM 443 HG21 VAL A 29 -5.051 8.434 0.074 1.00 1.04 H std ATOM 444 HG22 VAL A 29 -6.104 7.432 0.700 1.00 1.01 H std ATOM 445 HG23 VAL A 29 -5.299 8.422 1.635 1.00 1.02 H std 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 457 H PHE A 30 -2.294 4.984 -0.062 1.00 0.10 H std ATOM 458 HA PHE A 30 -0.499 4.330 1.826 1.00 0.09 H std ATOM 459 HB2 PHE A 30 -1.311 3.018 -0.525 1.00 0.10 H std ATOM 460 HB3 PHE A 30 0.015 2.496 0.159 1.00 0.10 H std ATOM 461 HD1 PHE A 30 -0.334 2.196 2.841 1.00 0.09 H std ATOM 462 HD2 PHE A 30 -3.247 1.835 0.118 1.00 0.10 H std ATOM 463 HE1 PHE A 30 -1.610 1.005 4.352 1.00 0.10 H std ATOM 464 HE2 PHE A 30 -4.500 0.627 1.627 1.00 0.10 H std ATOM 465 HZ PHE A 30 -3.674 0.187 3.730 1.00 0.10 H std 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 475 H LYS A 31 0.020 5.219 -1.413 1.00 0.10 H std ATOM 476 HA LYS A 31 2.643 5.082 -1.661 1.00 0.12 H std ATOM 477 HB2 LYS A 31 1.148 5.703 -3.453 1.00 0.13 H std ATOM 478 HB3 LYS A 31 1.143 7.169 -2.858 1.00 0.13 H std ATOM 479 HG2 LYS A 31 3.479 7.314 -3.198 1.00 0.21 H std ATOM 480 HG3 LYS A 31 3.479 5.853 -3.805 1.00 0.21 H std ATOM 481 HD2 LYS A 31 2.287 6.527 -5.652 1.00 1.39 H std ATOM 482 HD3 LYS A 31 1.919 7.911 -4.985 1.00 1.37 H std ATOM 483 HE2 LYS A 31 4.248 8.504 -5.077 1.00 1.75 H std ATOM 484 HE3 LYS A 31 4.512 7.178 -5.895 1.00 1.96 H std ATOM 485 HZ1 LYS A 31 3.502 7.999 -7.636 1.00 2.56 H std ATOM 486 HZ2 LYS A 31 2.702 8.947 -6.879 1.00 2.56 H std ATOM 487 HZ3 LYS A 31 4.110 9.215 -7.122 1.00 2.40 H std 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 497 H GLN A 32 0.867 7.641 -0.334 1.00 0.13 H std ATOM 498 HA GLN A 32 2.781 9.410 0.210 1.00 0.16 H std ATOM 499 HB2 GLN A 32 0.438 9.902 0.455 1.00 0.19 H std ATOM 500 HB3 GLN A 32 0.454 9.090 1.811 1.00 0.19 H std ATOM 501 HG2 GLN A 32 2.119 10.624 2.636 1.00 0.28 H std ATOM 502 HG3 GLN A 32 1.920 11.480 1.320 1.00 0.28 H std ATOM 503 HE21 GLN A 32 1.277 13.104 3.170 1.00 2.16 H std ATOM 504 HE22 GLN A 32 -0.168 13.167 3.528 1.00 2.33 H std 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 517 H TYR A 33 1.763 6.762 2.033 1.00 0.14 H std ATOM 518 HA TYR A 33 3.283 7.113 4.241 1.00 0.15 H std ATOM 519 HB2 TYR A 33 1.429 5.671 4.381 1.00 0.17 H std ATOM 520 HB3 TYR A 33 2.101 4.685 3.342 1.00 0.17 H std ATOM 521 HD1 TYR A 33 4.177 3.462 4.033 1.00 0.22 H std ATOM 522 HD2 TYR A 33 2.053 5.530 6.709 1.00 0.21 H std ATOM 523 HE1 TYR A 33 5.280 2.384 5.739 1.00 0.25 H std ATOM 524 HE2 TYR A 33 3.157 4.449 8.419 1.00 0.24 H std ATOM 525 HH TYR A 33 5.643 2.237 7.946 1.00 0.30 H std 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 531 H ALA A 34 3.711 4.816 1.764 1.00 0.15 H std ATOM 532 HA ALA A 34 6.075 3.808 2.253 1.00 0.18 H std ATOM 533 HB1 ALA A 34 4.562 3.944 -0.023 1.00 1.01 H std ATOM 534 HB2 ALA A 34 6.102 3.991 -0.381 1.00 1.03 H std ATOM 535 HB3 ALA A 34 5.512 2.762 0.423 1.00 1.03 H std 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 544 H ASN A 35 5.496 6.765 0.713 1.00 0.20 H std ATOM 545 HA ASN A 35 7.925 7.508 -0.061 1.00 0.25 H std ATOM 546 HB2 ASN A 35 5.896 8.742 -0.568 1.00 0.29 H std ATOM 547 HB3 ASN A 35 6.025 9.399 0.865 1.00 0.29 H std ATOM 548 HD21 ASN A 35 6.438 11.544 -0.052 1.00 1.97 H std ATOM 549 HD22 ASN A 35 7.733 11.887 -0.703 1.00 1.33 H std 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 558 H ASP A 36 6.507 7.957 2.983 1.00 0.26 H std ATOM 559 HA ASP A 36 8.474 9.330 4.208 1.00 0.30 H std ATOM 560 HB2 ASP A 36 6.290 7.894 5.279 1.00 0.38 H std ATOM 561 HB3 ASP A 36 7.371 8.502 6.261 1.00 0.38 H std 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 570 H ASN A 37 8.745 6.456 3.043 1.00 0.33 H std ATOM 571 HA ASN A 37 10.645 5.509 4.862 1.00 0.40 H std ATOM 572 HB2 ASN A 37 8.759 3.918 3.462 1.00 0.43 H std ATOM 573 HB3 ASN A 37 9.996 3.273 4.207 1.00 0.43 H std ATOM 574 HD21 ASN A 37 7.140 5.044 4.852 1.00 0.59 H std ATOM 575 HD22 ASN A 37 7.001 4.685 6.291 1.00 0.59 H std 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 580 H GLY A 38 9.900 5.872 1.625 1.00 0.32 H std ATOM 581 HA2 GLY A 38 11.458 6.265 -0.044 1.00 0.38 H std ATOM 582 HA3 GLY A 38 12.525 5.479 0.819 1.00 0.38 H std 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 590 H VAL A 39 9.449 4.320 0.052 1.00 0.24 H std ATOM 591 HA VAL A 39 10.468 2.201 -1.470 1.00 0.22 H std ATOM 592 HB VAL A 39 8.145 2.055 0.161 1.00 0.23 H std ATOM 593 HG11 VAL A 39 9.427 0.026 -1.368 1.00 1.06 H std ATOM 594 HG12 VAL A 39 8.281 -0.299 -0.327 1.00 1.04 H std ATOM 595 HG13 VAL A 39 7.958 0.558 -1.617 1.00 1.02 H std ATOM 596 HG21 VAL A 39 10.772 1.099 0.662 1.00 1.10 H std ATOM 597 HG22 VAL A 39 9.948 2.073 1.596 1.00 1.04 H std ATOM 598 HG23 VAL A 39 9.537 0.550 1.482 1.00 1.04 H std 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 607 H ASP A 40 10.171 3.274 -3.468 1.00 0.27 H std ATOM 608 HA ASP A 40 7.553 3.440 -4.418 1.00 0.29 H std ATOM 609 HB2 ASP A 40 9.528 5.435 -4.828 1.00 0.39 H std ATOM 610 HB3 ASP A 40 8.191 5.406 -5.672 1.00 0.39 H std 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 615 H GLY A 41 7.245 2.240 -6.214 1.00 0.20 H std ATOM 616 HA2 GLY A 41 8.865 2.106 -8.347 1.00 0.22 H std ATOM 617 HA3 GLY A 41 9.080 0.801 -7.478 1.00 0.22 H std 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 627 H GLU A 42 7.535 -0.814 -7.548 1.00 0.13 H std ATOM 628 HA GLU A 42 5.483 -0.595 -9.418 1.00 0.15 H std ATOM 629 HB2 GLU A 42 6.292 -3.066 -8.330 1.00 0.21 H std ATOM 630 HB3 GLU A 42 5.578 -2.840 -9.722 1.00 0.21 H std ATOM 631 HG2 GLU A 42 7.689 -1.553 -10.246 1.00 0.31 H std ATOM 632 HG3 GLU A 42 8.306 -2.492 -9.132 1.00 1.01 H std 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 647 H TRP A 43 3.353 -0.766 -8.831 1.00 0.13 H std ATOM 648 HA TRP A 43 2.697 -1.304 -6.164 1.00 0.11 H std ATOM 649 HB2 TRP A 43 1.686 0.738 -7.823 1.00 0.12 H std ATOM 650 HB3 TRP A 43 0.827 0.263 -6.580 1.00 0.12 H std ATOM 651 HD1 TRP A 43 4.223 1.545 -7.205 1.00 0.13 H std ATOM 652 HE1 TRP A 43 4.961 2.758 -5.293 1.00 0.13 H std ATOM 653 HE3 TRP A 43 0.504 0.755 -4.316 1.00 0.11 H std ATOM 654 HZ2 TRP A 43 3.985 3.258 -2.596 1.00 0.12 H std ATOM 655 HZ3 TRP A 43 0.418 1.513 -2.149 1.00 0.11 H std ATOM 656 HH2 TRP A 43 2.152 2.760 -1.283 1.00 0.12 H std ATOM 657 N THR A 44 0.860 -2.864 -6.577 1.00 0.10 N ATOM 658 CA