Mercurial > repos > chemteam > gmx_makendx
changeset 6:d9eb276dfa32 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
| author | chemteam |
|---|---|
| date | Wed, 20 May 2020 12:59:41 -0400 |
| parents | c119d1b9941b |
| children | b3ae940ed305 |
| files | macros.xml makendx.xml test-data/1AKI.pdb test-data/complex.gro test-data/complex.top test-data/em.edr test-data/em.gro test-data/em.tpr test-data/em.trr test-data/index.ndx test-data/init.pdb test-data/ions.mdp test-data/ions.tpr test-data/md.mdp test-data/md_0_1.cpt test-data/md_0_1.edr test-data/md_0_1.gro test-data/md_0_1.ndx test-data/md_0_1.pdb test-data/md_0_1.tabular test-data/md_0_1.tpr test-data/md_0_1.trr test-data/md_0_1.xtc test-data/md_0_1.xvg test-data/minim.mdp test-data/newbox.gro test-data/newbox.pdb test-data/npt.cpt test-data/npt.edr test-data/npt.gro test-data/npt.mdp test-data/npt.pdb test-data/npt.tpr test-data/npt.trr test-data/npt.xtc test-data/nvt.cpt test-data/nvt.edr test-data/nvt.gro test-data/nvt.mdp test-data/nvt.pdb test-data/nvt.tpr test-data/nvt.trr test-data/nvt.xtc test-data/outp.edr test-data/outp.tabular test-data/outp.xvg test-data/posre_cl.itp test-data/posres.itp test-data/processed.gro test-data/solv.gro test-data/solv_ions.gro test-data/str_ions.gro test-data/topol.top test-data/topol_solv.top test-data/trjcat.xtc test-data/trjconv.xtc |
| diffstat | 56 files changed, 7414 insertions(+), 433270 deletions(-) [+] |
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--- a/macros.xml Fri May 08 07:37:22 2020 -0400 +++ b/macros.xml Wed May 20 12:59:41 2020 -0400 @@ -1,8 +1,8 @@ <macros> - <token name="@VERSION@">2019.1.5</token> + <token name="@TOOL_VERSION@">2020.2</token> <xml name="requirements"> <requirements> - <requirement type="package" version="2019.1">gromacs</requirement> + <requirement type="package" version="@TOOL_VERSION@">gromacs</requirement> </requirements> </xml> <xml name="citations">
--- a/makendx.xml Fri May 08 07:37:22 2020 -0400 +++ b/makendx.xml Wed May 20 12:59:41 2020 -0400 @@ -1,7 +1,8 @@ -<tool id="gmx_makendx" name="Create GROMACS index files" version="@VERSION@"> +<tool id="gmx_makendx" name="Create GROMACS index files" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> <description>using make_ndx</description> <macros> <import>macros.xml</import> + <token name="@GALAXY_VERSION@">0</token> </macros> <expand macro="requirements" /> @@ -35,12 +36,12 @@ </outputs> <tests> <test> - <param name="input_file" value="md_0_1.gro" ftype="gro"/> - <param name="sel" value="! 1 & 14" /> - <output name="ndx" file="md_0_1.ndx"> + <param name="input_file" value="str_ions.gro" ftype="gro"/> + <param name="sel" value="! 1 & 13" /> + <output name="ndx"> <assert_contents> - <has_line line="[ !Protein_&_non-Water ]"/> - <has_text text="38369 38370 38371 38372 38373 38374 38375 38376"/> + <has_line line="[ !Protein_&_CL ]"/> + <has_text text=" 93 94"/> </assert_contents> </output> </test>
--- a/test-data/1AKI.pdb Fri May 08 07:37:22 2020 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1436 +0,0 @@ -HEADER HYDROLASE 19-MAY-97 1AKI -TITLE THE STRUCTURE OF THE ORTHORHOMBIC FORM OF HEN EGG-WHITE -TITLE 2 LYSOZYME AT 1.5 ANGSTROMS RESOLUTION -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: LYSOZYME; -COMPND 3 CHAIN: A; -COMPND 4 EC: 3.2.1.17 -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; -SOURCE 3 ORGANISM_COMMON: CHICKEN; -SOURCE 4 ORGANISM_TAXID: 9031; -SOURCE 5 CELL: EGG -KEYWDS HYDROLASE, GLYCOSIDASE -EXPDTA X-RAY DIFFRACTION -AUTHOR D.CARTER,J.HE,J.R.RUBLE,B.WRIGHT -REVDAT 2 24-FEB-09 1AKI 1 VERSN -REVDAT 1 19-NOV-97 1AKI 0 -JRNL AUTH P.J.ARTYMIUK,C.C.F.BLAKE,D.W.RICE,K.S.WILSON -JRNL TITL THE STRUCTURES OF THE MONOCLINIC AND ORTHORHOMBIC -JRNL TITL 2 FORMS OF HEN EGG-WHITE LYSOZYME AT 6 ANGSTROMS -JRNL TITL 3 RESOLUTION -JRNL REF ACTA CRYSTALLOGR.,SECT.B V. 38 778 1982 -JRNL REFN ISSN 0108-7681 -REMARK 1 -REMARK 2 -REMARK 2 RESOLUTION. 1.50 ANGSTROMS. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : GPRLSA, X-PLOR -REMARK 3 AUTHORS : FUREY -REMARK 3 -REMARK 3 DATA USED IN REFINEMENT. -REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50 -REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10.00 -REMARK 3 DATA CUTOFF (SIGMA(F)) : 1.000 -REMARK 3 COMPLETENESS FOR RANGE (%) : 91.1 -REMARK 3 NUMBER OF REFLECTIONS : 16327 -REMARK 3 -REMARK 3 FIT TO DATA USED IN REFINEMENT. -REMARK 3 CROSS-VALIDATION METHOD : NULL -REMARK 3 FREE R VALUE TEST SET SELECTION : NULL -REMARK 3 R VALUE (WORKING + TEST SET) : NULL -REMARK 3 R VALUE (WORKING SET) : 0.212 -REMARK 3 FREE R VALUE : NULL -REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT : NULL -REMARK 3 -REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA. -REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL -REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL -REMARK 3 FREE R VALUE (NO CUTOFF) : NULL -REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL -REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL -REMARK 3 -REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. -REMARK 3 PROTEIN ATOMS : 1001 -REMARK 3 NUCLEIC ACID ATOMS : 0 -REMARK 3 HETEROGEN ATOMS : 0 -REMARK 3 SOLVENT ATOMS : 78 -REMARK 3 -REMARK 3 B VALUES. -REMARK 3 FROM WILSON PLOT (A**2) : NULL -REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL -REMARK 3 OVERALL ANISOTROPIC B VALUE. -REMARK 3 B11 (A**2) : NULL -REMARK 3 B22 (A**2) : NULL -REMARK 3 B33 (A**2) : NULL -REMARK 3 B12 (A**2) : NULL -REMARK 3 B13 (A**2) : NULL -REMARK 3 B23 (A**2) : NULL -REMARK 3 -REMARK 3 ESTIMATED COORDINATE ERROR. -REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL -REMARK 3 ESD FROM SIGMAA (A) : NULL -REMARK 3 LOW RESOLUTION CUTOFF (A) : 10.00 -REMARK 3 -REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. -REMARK 3 DISTANCE RESTRAINTS. RMS SIGMA -REMARK 3 BOND LENGTH (A) : 0.009 ; 0.010 -REMARK 3 ANGLE DISTANCE (A) : 0.003 ; 0.025 -REMARK 3 INTRAPLANAR 1-4 DISTANCE (A) : 0.024 ; 0.020 -REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL -REMARK 3 -REMARK 3 PLANE RESTRAINT (A) : 0.033 ; 0.030 -REMARK 3 CHIRAL-CENTER RESTRAINT (A**3) : 0.212 ; 0.200 -REMARK 3 -REMARK 3 NON-BONDED CONTACT RESTRAINTS. -REMARK 3 SINGLE TORSION (A) : 0.183 ; 0.300 -REMARK 3 MULTIPLE TORSION (A) : 0.159 ; 0.300 -REMARK 3 H-BOND (X...Y) (A) : 0.299 ; 0.300 -REMARK 3 H-BOND (X-H...Y) (A) : NULL ; NULL -REMARK 3 -REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS. -REMARK 3 SPECIFIED (DEGREES) : NULL ; NULL -REMARK 3 PLANAR (DEGREES) : 7.900 ; 5.000 -REMARK 3 STAGGERED (DEGREES) : 17.800; 15.000 -REMARK 3 TRANSVERSE (DEGREES) : 18.900; 15.000 -REMARK 3 -REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA -REMARK 3 MAIN-CHAIN BOND (A**2) : 2.500 ; 3.000 -REMARK 3 MAIN-CHAIN ANGLE (A**2) : 2.900 ; 4.000 -REMARK 3 SIDE-CHAIN BOND (A**2) : 3.200 ; 4.000 -REMARK 3 SIDE-CHAIN ANGLE (A**2) : 3.600 ; 3.000 -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: NULL -REMARK 4 -REMARK 4 1AKI COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 -REMARK 100 -REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. -REMARK 200 -REMARK 200 EXPERIMENTAL DETAILS -REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION -REMARK 200 DATE OF DATA COLLECTION : NOV-95 -REMARK 200 TEMPERATURE (KELVIN) : 298 -REMARK 200 PH : 4.48 -REMARK 200 NUMBER OF CRYSTALS USED : 1 -REMARK 200 -REMARK 200 SYNCHROTRON (Y/N) : N -REMARK 200 RADIATION SOURCE : ROTATING ANODE -REMARK 200 BEAMLINE : NULL -REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RUH2R -REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M -REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 -REMARK 200 MONOCHROMATOR : GRAPHITE(002) -REMARK 200 OPTICS : NULL -REMARK 200 -REMARK 200 DETECTOR TYPE : IMAGE PLATE -REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS IIC -REMARK 200 INTENSITY-INTEGRATION SOFTWARE : RIGAKU -REMARK 200 DATA SCALING SOFTWARE : BIOTEX -REMARK 200 -REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 20571 -REMARK 200 RESOLUTION RANGE HIGH (A) : 1.500 -REMARK 200 RESOLUTION RANGE LOW (A) : 15.000 -REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000 -REMARK 200 -REMARK 200 OVERALL. -REMARK 200 COMPLETENESS FOR RANGE (%) : 91.1 -REMARK 200 DATA REDUNDANCY : 3.100 -REMARK 200 R MERGE (I) : 0.04400 -REMARK 200 R SYM (I) : NULL -REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 11.7000 -REMARK 200 -REMARK 200 IN THE HIGHEST RESOLUTION SHELL. -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL -REMARK 200 COMPLETENESS FOR SHELL (%) : NULL -REMARK 200 DATA REDUNDANCY IN SHELL : NULL -REMARK 200 R MERGE FOR SHELL (I) : NULL -REMARK 200 R SYM FOR SHELL (I) : NULL -REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL -REMARK 200 -REMARK 200 DIFFRACTION PROTOCOL: NULL -REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT -REMARK 200 SOFTWARE USED: X-PLOR -REMARK 200 STARTING MODEL: PDB ENTRY 2LZH -REMARK 200 -REMARK 200 REMARK: NULL -REMARK 280 -REMARK 280 CRYSTAL -REMARK 280 SOLVENT CONTENT, VS (%): 42.84 -REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.15 -REMARK 280 -REMARK 280 CRYSTALLIZATION CONDITIONS: PH 4.48 -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY -REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 -REMARK 290 -REMARK 290 SYMOP SYMMETRY -REMARK 290 NNNMMM OPERATOR -REMARK 290 1555 X,Y,Z -REMARK 290 2555 -X+1/2,-Y,Z+1/2 -REMARK 290 3555 -X,Y+1/2,-Z+1/2 -REMARK 290 4555 X+1/2,-Y+1/2,-Z -REMARK 290 -REMARK 290 WHERE NNN -> OPERATOR NUMBER -REMARK 290 MMM -> TRANSLATION VECTOR -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS -REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM -REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY -REMARK 290 RELATED MOLECULES. -REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 29.53100 -REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 15.25850 -REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 34.22550 -REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 15.25850 -REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 29.53100 -REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 34.22550 -REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 -REMARK 290 -REMARK 290 REMARK: NULL -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: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT -REMARK 500 -REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. -REMARK 500 -REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE -REMARK 500 NH2 ARG A 45 NH2 ARG A 68 2.16 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: CLOSE CONTACTS -REMARK 500 -REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC -REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 -REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A -REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 -REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE -REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. -REMARK 500 -REMARK 500 DISTANCE CUTOFF: -REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS -REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS -REMARK 500 -REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE -REMARK 500 OD1 ASN A 19 ND2 ASN A 39 1556 2.09 -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 ARG A 14 NE - CZ - NH1 ANGL. DEV. = -4.2 DEGREES -REMARK 500 ASP A 18 CB - CG - OD1 ANGL. DEV. = 6.1 DEGREES -REMARK 500 ARG A 21 CD - NE - CZ ANGL. DEV. = 13.6 DEGREES -REMARK 500 ARG A 21 NE - CZ - NH2 ANGL. DEV. = 5.1 DEGREES -REMARK 500 ARG A 45 NE - CZ - NH1 ANGL. DEV. = 4.6 DEGREES -REMARK 500 ARG A 45 NE - CZ - NH2 ANGL. DEV. = -5.7 DEGREES -REMARK 500 ASP A 66 CB - CG - OD1 ANGL. DEV. = 6.6 DEGREES -REMARK 500 ASP A 66 CB - CG - OD2 ANGL. DEV. = -7.2 DEGREES -REMARK 500 ARG A 68 NE - CZ - NH1 ANGL. DEV. = 8.8 DEGREES -REMARK 500 ARG A 68 NE - CZ - NH2 ANGL. DEV. = -6.5 DEGREES -REMARK 500 ARG A 73 NE - CZ - NH2 ANGL. DEV. = -4.4 DEGREES -REMARK 500 ASP A 87 CB - CG - OD1 ANGL. DEV. = 8.6 DEGREES -REMARK 500 ARG A 112 NE - CZ - NH1 ANGL. DEV. = 4.4 DEGREES -REMARK 500 ARG A 125 NE - CZ - NH2 ANGL. DEV. = -5.0 DEGREES -REMARK 500 ARG A 128 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: PLANAR GROUPS -REMARK 500 -REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL -REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE -REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN -REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS -REMARK 500 AN RMSD GREATER THAN THIS VALUE -REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 M RES CSSEQI RMS TYPE -REMARK 500 ARG A 14 0.12 SIDE_CHAIN -REMARK 500 ARG A 21 0.21 SIDE_CHAIN -REMARK 500 ARG A 68 0.15 SIDE_CHAIN -REMARK 500 ARG A 73 0.25 SIDE_CHAIN -REMARK 500 ARG A 112 0.15 SIDE_CHAIN -REMARK 500 ARG A 114 0.13 SIDE_CHAIN -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY -REMARK 500 -REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY -REMARK 500 TORSION, C(I) - CA(I) - N(I+1) - O(I), GREATER -REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; -REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; -REMARK 500 I=INSERTION CODE). -REMARK 500 -REMARK 500 M RES CSSEQI ANGLE -REMARK 500 ARG A 128 10.17 -REMARK 500 -REMARK 500 REMARK: NULL -DBREF 1AKI A 1 129 UNP P00698 LYSC_CHICK 19 147 -SEQRES 1 A 129 LYS VAL PHE GLY ARG CYS GLU LEU ALA ALA ALA MET LYS -SEQRES 2 A 129 ARG HIS GLY LEU ASP ASN TYR ARG GLY TYR SER LEU GLY -SEQRES 3 A 129 ASN TRP VAL CYS ALA ALA LYS PHE GLU SER ASN PHE ASN -SEQRES 4 A 129 THR GLN ALA THR ASN ARG ASN THR ASP GLY SER THR ASP -SEQRES 5 A 129 TYR GLY ILE LEU GLN ILE ASN SER ARG TRP TRP CYS ASN -SEQRES 6 A 129 ASP GLY ARG THR PRO GLY SER ARG ASN LEU CYS ASN ILE -SEQRES 7 A 129 PRO CYS SER ALA LEU LEU SER SER ASP ILE THR ALA SER -SEQRES 8 A 129 VAL ASN CYS ALA LYS LYS ILE VAL SER ASP GLY ASN GLY -SEQRES 9 A 129 MET ASN ALA TRP VAL ALA TRP ARG ASN ARG CYS LYS GLY -SEQRES 10 A 129 THR ASP VAL GLN ALA TRP ILE ARG GLY CYS ARG LEU -FORMUL 2 HOH *78(H2 O) -HELIX 1 1 ARG A 5 ARG A 14 1 10 -HELIX 2 2 TYR A 20 GLY A 22 5 3 -HELIX 3 3 LEU A 25 SER A 36 1 12 -HELIX 4 4 CYS A 80 LEU A 84 5 5 -HELIX 5 5 THR A 89 ASP A 101 1 13 -HELIX 6 6 GLY A 104 ALA A 107 5 4 -HELIX 7 7 VAL A 109 ARG A 114 1 6 -HELIX 8 8 VAL A 120 TRP A 123 5 4 -SHEET 1 A 2 THR A 43 ARG A 45 0 -SHEET 2 A 2 THR A 51 TYR A 53 -1 N ASP A 52 O ASN A 44 -SSBOND 1 CYS A 6 CYS A 127 1555 1555 1.97 -SSBOND 2 CYS A 30 CYS A 115 1555 1555 2.00 -SSBOND 3 CYS A 64 CYS A 80 1555 1555 1.99 -SSBOND 4 CYS A 76 CYS A 94 1555 1555 2.02 -CRYST1 59.062 68.451 30.517 90.00 90.00 90.00 P 21 21 21 4 -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 0.016931 0.000000 0.000000 0.00000 -SCALE2 0.000000 0.014609 0.000000 0.00000 -SCALE3 0.000000 0.000000 0.032769 0.00000 -ATOM 1 N LYS A 1 35.365 22.342 -11.980 1.00 22.28 N -ATOM 2 CA LYS A 1 35.892 21.073 -11.427 1.00 21.12 C -ATOM 3 C LYS A 1 34.741 20.264 -10.844 1.00 16.85 C -ATOM 4 O LYS A 1 33.945 20.813 -10.081 1.00 18.94 O -ATOM 5 CB LYS A 1 36.872 21.435 -10.306 1.00 20.78 C -ATOM 6 CG LYS A 1 37.453 20.248 -9.565 1.00 18.47 C -ATOM 7 CD LYS A 1 38.688 20.649 -8.775 1.00 20.32 C -ATOM 8 CE LYS A 1 39.057 19.508 -7.837 1.00 24.76 C -ATOM 9 NZ LYS A 1 40.423 19.771 -7.299 1.00 28.27 N -ATOM 10 N VAL A 2 34.739 18.961 -11.042 1.00 19.96 N -ATOM 11 CA VAL A 2 33.903 17.998 -10.333 1.00 18.10 C -ATOM 12 C VAL A 2 34.800 17.312 -9.294 1.00 19.39 C -ATOM 13 O VAL A 2 35.759 16.605 -9.665 1.00 22.14 O -ATOM 14 CB VAL A 2 33.140 17.034 -11.232 1.00 16.81 C -ATOM 15 CG1 VAL A 2 32.251 16.084 -10.434 1.00 21.92 C -ATOM 16 CG2 VAL A 2 32.294 17.714 -12.290 1.00 19.46 C -ATOM 17 N PHE A 3 34.491 17.546 -8.038 1.00 19.89 N -ATOM 18 CA PHE A 3 35.185 16.903 -6.918 1.00 17.43 C -ATOM 19 C PHE A 3 34.742 15.441 -6.771 1.00 15.70 C -ATOM 20 O PHE A 3 33.525 15.162 -6.862 1.00 18.52 O -ATOM 21 CB PHE A 3 34.967 17.632 -5.594 1.00 17.94 C -ATOM 22 CG PHE A 3 35.944 18.737 -5.375 1.00 16.78 C -ATOM 23 CD1 PHE A 3 35.666 20.050 -5.798 1.00 15.97 C -ATOM 24 CD2 PHE A 3 37.000 18.557 -4.473 1.00 19.95 C -ATOM 25 CE1 PHE A 3 36.577 21.076 -5.568 1.00 17.32 C -ATOM 26 CE2 PHE A 3 37.869 19.589 -4.157 1.00 17.65 C -ATOM 27 CZ PHE A 3 37.636 20.873 -4.666 1.00 17.91 C -ATOM 28 N GLY A 4 35.724 14.639 -6.331 1.00 16.79 N -ATOM 29 CA GLY A 4 35.366 13.280 -5.870 1.00 16.34 C -ATOM 30 C GLY A 4 34.924 13.420 -4.415 1.00 11.91 C -ATOM 31 O GLY A 4 35.303 14.403 -3.781 1.00 16.23 O -ATOM 32 N ARG A 5 34.053 12.538 -3.973 1.00 14.65 N -ATOM 33 CA ARG A 5 33.565 12.538 -2.588 1.00 15.91 C -ATOM 34 C ARG A 5 34.665 12.734 -1.556 1.00 15.38 C -ATOM 35 O ARG A 5 34.669 13.651 -0.704 1.00 13.15 O -ATOM 36 CB ARG A 5 32.765 11.262 -2.331 1.00 17.38 C -ATOM 37 CG ARG A 5 32.213 11.203 -0.920 1.00 13.79 C -ATOM 38 CD ARG A 5 31.375 10.001 -0.722 1.00 15.84 C -ATOM 39 NE ARG A 5 32.059 8.749 -0.958 1.00 18.74 N -ATOM 40 CZ ARG A 5 32.733 8.011 -0.097 1.00 15.19 C -ATOM 41 NH1 ARG A 5 32.836 8.332 1.187 1.00 17.50 N -ATOM 42 NH2 ARG A 5 33.245 6.836 -0.526 1.00 23.44 N -ATOM 43 N CYS A 6 35.674 11.853 -1.612 1.00 14.07 N -ATOM 44 CA CYS A 6 36.781 11.870 -0.654 1.00 14.62 C -ATOM 45 C CYS A 6 37.747 13.050 -0.777 1.00 10.99 C -ATOM 46 O CYS A 6 38.148 13.609 0.264 1.00 16.34 O -ATOM 47 CB CYS A 6 37.491 10.532 -0.621 1.00 16.90 C -ATOM 48 SG CYS A 6 36.540 9.205 0.140 1.00 18.61 S -ATOM 49 N GLU A 7 37.861 13.481 -2.019 1.00 14.24 N -ATOM 50 CA GLU A 7 38.685 14.686 -2.311 1.00 13.83 C -ATOM 51 C GLU A 7 38.049 15.926 -1.658 1.00 14.86 C -ATOM 52 O GLU A 7 38.744 16.729 -1.011 1.00 15.01 O -ATOM 53 CB GLU A 7 38.784 14.846 -3.818 1.00 14.85 C -ATOM 54 CG GLU A 7 39.540 16.051 -4.379 1.00 18.50 C -ATOM 55 CD GLU A 7 39.576 16.242 -5.870 1.00 20.16 C -ATOM 56 OE1 GLU A 7 38.672 15.644 -6.491 1.00 26.20 O -ATOM 57 OE2 GLU A 7 40.415 16.953 -6.381 1.00 25.49 O -ATOM 58 N LEU A 8 36.743 16.049 -1.819 1.00 15.18 N -ATOM 59 CA LEU A 8 35.964 17.158 -1.255 1.00 12.72 C -ATOM 60 C LEU A 8 36.051 17.132 0.266 1.00 9.45 C -ATOM 61 O LEU A 8 36.159 18.166 0.920 1.00 13.45 O -ATOM 62 CB LEU A 8 34.528 17.172 -1.811 1.00 14.31 C -ATOM 63 CG LEU A 8 33.718 18.354 -1.305 1.00 15.95 C -ATOM 64 CD1 LEU A 8 34.297 19.656 -1.841 1.00 16.56 C -ATOM 65 CD2 LEU A 8 32.246 18.143 -1.596 1.00 15.88 C -ATOM 66 N ALA A 9 35.754 15.980 0.828 1.00 14.24 N -ATOM 67 CA ALA A 9 35.838 15.757 2.284 1.00 13.25 C -ATOM 68 C ALA A 9 37.144 16.314 2.840 1.00 12.89 C -ATOM 69 O ALA A 9 37.151 16.978 3.897 1.00 14.78 O -ATOM 70 CB ALA A 9 35.656 14.287 2.623 1.00 13.89 C -ATOM 71 N ALA A 10 38.272 15.983 2.204 1.00 12.54 N -ATOM 72 CA ALA A 10 39.610 16.431 2.616 1.00 16.58 C -ATOM 73 C ALA A 10 39.736 17.944 2.459 1.00 15.35 C -ATOM 74 O ALA A 10 40.193 18.499 3.469 1.00 17.40 O -ATOM 75 CB ALA A 10 40.708 15.706 1.842 1.00 15.49 C -ATOM 76 N ALA A 11 39.227 18.519 1.385 1.00 13.54 N -ATOM 77 CA ALA A 11 39.264 19.982 1.223 1.00 15.23 C -ATOM 78 C ALA A 11 38.491 20.702 2.321 1.00 15.68 C -ATOM 79 O ALA A 11 38.946 21.658 2.953 1.00 16.87 O -ATOM 80 CB ALA A 11 38.869 20.421 -0.175 1.00 14.12 C -ATOM 81 N MET A 12 37.288 20.214 2.590 1.00 15.47 N -ATOM 82 CA MET A 12 36.398 20.781 3.612 1.00 13.69 C -ATOM 83 C MET A 12 36.990 20.715 5.007 1.00 12.55 C -ATOM 84 O MET A 12 36.906 21.637 5.840 1.00 17.69 O -ATOM 85 CB MET A 12 34.993 20.213 3.515 1.00 11.18 C -ATOM 86 CG MET A 12 34.320 20.724 2.265 1.00 15.06 C -ATOM 87 SD MET A 12 32.634 19.986 2.235 1.00 17.81 S -ATOM 88 CE MET A 12 31.788 21.135 1.138 1.00 18.08 C -ATOM 89 N LYS A 13 37.688 19.628 5.314 1.00 12.42 N -ATOM 90 CA LYS A 13 38.387 19.385 6.579 1.00 14.58 C -ATOM 91 C LYS A 13 39.460 20.467 6.731 1.00 14.55 C -ATOM 92 O LYS A 13 39.507 21.137 7.776 1.00 16.49 O -ATOM 93 CB LYS A 13 38.934 17.952 6.572 1.00 15.36 C -ATOM 94 CG LYS A 13 39.742 17.555 7.798 1.00 20.46 C -ATOM 95 CD LYS A 13 38.973 16.777 8.834 1.00 23.53 C -ATOM 96 CE LYS A 13 39.293 15.305 8.751 1.00 26.37 C -ATOM 97 NZ LYS A 13 38.077 14.461 8.946 1.00 30.88 N -ATOM 98 N ARG A 14 40.267 20.629 5.688 1.00 18.91 N -ATOM 99 CA ARG A 14 41.387 21.577 5.713 1.00 17.66 C -ATOM 100 C ARG A 14 40.927 23.017 5.881 1.00 16.78 C -ATOM 101 O ARG A 14 41.557 23.834 6.584 1.00 20.06 O -ATOM 102 CB ARG A 14 42.388 21.351 4.601 1.00 20.89 C -ATOM 103 CG ARG A 14 42.173 22.079 3.289 1.00 25.07 C -ATOM 104 CD ARG A 14 43.444 22.075 2.490 1.00 23.98 C -ATOM 105 NE ARG A 14 43.687 20.710 2.012 1.00 31.92 N -ATOM 106 CZ ARG A 14 43.098 20.255 0.892 1.00 26.04 C -ATOM 107 NH1 ARG A 14 42.695 21.186 0.018 1.00 33.46 N -ATOM 108 NH2 ARG A 14 42.949 18.957 0.689 1.00 25.91 N -ATOM 109 N HIS A 15 39.681 23.247 5.463 1.00 17.84 N -ATOM 110 CA HIS A 15 39.075 24.591 5.526 1.00 15.99 C -ATOM 111 C HIS A 15 38.310 24.861 6.814 1.00 17.70 C -ATOM 112 O HIS A 15 37.608 25.875 6.952 1.00 22.68 O -ATOM 113 CB HIS A 15 38.223 24.918 4.285 1.00 19.19 C -ATOM 114 CG HIS A 15 39.085 25.388 3.171 1.00 20.14 C -ATOM 115 ND1 HIS A 15 39.457 24.635 2.091 1.00 24.53 N -ATOM 116 CD2 HIS A 15 39.739 26.570 2.993 1.00 24.44 C -ATOM 117 CE1 HIS A 15 40.211 25.312 1.258 1.00 20.68 C -ATOM 118 NE2 HIS A 15 40.524 26.419 1.889 1.00 27.34 N -ATOM 119 N GLY A 16 38.296 23.927 7.720 1.00 17.50 N -ATOM 120 CA GLY A 16 37.765 24.025 9.072 1.00 18.71 C -ATOM 121 C GLY A 16 36.264 23.799 9.210 1.00 18.40 C -ATOM 122 O GLY A 16 35.646 24.400 10.127 1.00 21.57 O -ATOM 123 N LEU A 17 35.665 23.073 8.274 1.00 17.56 N -ATOM 124 CA LEU A 17 34.238 22.795 8.298 1.00 15.38 C -ATOM 125 C LEU A 17 33.845 21.682 9.266 1.00 18.28 C -ATOM 126 O LEU A 17 32.643 21.594 9.552 1.00 18.24 O -ATOM 127 CB LEU A 17 33.648 22.647 6.901 1.00 15.02 C -ATOM 128 CG LEU A 17 33.451 23.889 6.060 1.00 16.08 C -ATOM 129 CD1 LEU A 17 32.933 23.420 4.705 1.00 13.83 C -ATOM 130 CD2 LEU A 17 32.556 24.946 6.679 1.00 18.60 C -ATOM 131 N ASP A 18 34.785 20.814 9.605 1.00 16.36 N -ATOM 132 CA ASP A 18 34.492 19.722 10.526 1.00 16.25 C -ATOM 133 C ASP A 18 34.015 20.222 11.901 1.00 17.32 C -ATOM 134 O ASP A 18 34.826 20.778 12.658 1.00 20.27 O -ATOM 135 CB ASP A 18 35.557 18.633 10.598 1.00 19.37 C -ATOM 136 CG ASP A 18 35.017 17.408 11.311 1.00 20.25 C -ATOM 137 OD1 ASP A 18 33.805 17.154 11.455 1.00 21.00 O -ATOM 138 OD2 ASP A 18 35.925 16.603 11.662 1.00 27.06 O -ATOM 139 N ASN A 19 32.746 19.990 12.205 1.00 18.55 N -ATOM 140 CA ASN A 19 32.123 20.431 13.448 1.00 17.19 C -ATOM 141 C ASN A 19 31.854 21.941 13.497 1.00 16.61 C -ATOM 142 O ASN A 19 31.426 22.398 14.573 1.00 18.56 O -ATOM 143 CB ASN A 19 32.767 20.004 14.770 1.00 18.92 C -ATOM 144 CG ASN A 19 32.162 20.512 16.064 1.00 24.64 C -ATOM 145 OD1 ASN A 19 30.967 20.273 16.355 1.00 32.53 O -ATOM 146 ND2 ASN A 19 32.847 21.361 16.852 1.00 24.14 N -ATOM 147 N TYR A 20 31.969 22.650 12.406 1.00 16.84 N -ATOM 148 CA TYR A 20 31.707 24.099 12.411 1.00 15.54 C -ATOM 149 C TYR A 20 30.231 24.343 12.759 1.00 15.81 C -ATOM 150 O TYR A 20 29.288 23.874 12.118 1.00 16.89 O -ATOM 151 CB TYR A 20 32.070 24.736 11.066 1.00 18.16 C -ATOM 152 CG TYR A 20 32.061 26.250 11.144 1.00 20.28 C -ATOM 153 CD1 TYR A 20 33.141 26.886 11.760 1.00 21.42 C -ATOM 154 CD2 TYR A 20 30.979 27.004 10.691 1.00 20.44 C -ATOM 155 CE1 TYR A 20 33.206 28.277 11.794 1.00 22.24 C -ATOM 156 CE2 TYR A 20 31.018 28.399 10.779 1.00 21.36 C -ATOM 157 CZ TYR A 20 32.102 29.017 11.383 1.00 19.38 C -ATOM 158 OH TYR A 20 32.136 30.371 11.525 1.00 26.77 O -ATOM 159 N ARG A 21 30.088 25.142 13.803 1.00 18.43 N -ATOM 160 CA ARG A 21 28.774 25.553 14.319 1.00 15.68 C -ATOM 161 C ARG A 21 27.964 24.312 14.623 1.00 15.17 C -ATOM 162 O ARG A 21 26.733 24.333 14.606 1.00 18.36 O -ATOM 163 CB ARG A 21 28.014 26.565 13.453 1.00 19.21 C -ATOM 164 CG ARG A 21 28.507 27.995 13.535 1.00 21.50 C -ATOM 165 CD ARG A 21 28.110 28.755 14.765 1.00 25.00 C -ATOM 166 NE ARG A 21 29.319 29.321 15.324 1.00 30.37 N -ATOM 167 CZ ARG A 21 30.215 30.234 14.978 1.00 29.02 C -ATOM 168 NH1 ARG A 21 31.501 29.856 14.846 1.00 29.04 N -ATOM 169 NH2 ARG A 21 29.938 31.437 14.495 1.00 31.89 N -ATOM 170 N GLY A 22 28.689 23.250 14.998 1.00 17.81 N -ATOM 171 CA GLY A 22 28.103 22.021 15.519 1.00 17.72 C -ATOM 172 C GLY A 22 27.748 21.018 14.436 1.00 18.89 C -ATOM 173 O GLY A 22 27.085 20.022 14.784 1.00 23.26 O -ATOM 174 N TYR A 23 28.209 21.230 13.216 1.00 18.20 N -ATOM 175 CA TYR A 23 27.887 20.318 12.111 1.00 15.42 C -ATOM 176 C TYR A 23 29.124 19.533 11.628 1.00 16.30 C -ATOM 177 O TYR A 23 30.045 20.191 11.139 1.00 16.66 O -ATOM 178 CB TYR A 23 27.351 21.107 10.913 1.00 15.82 C -ATOM 179 CG TYR A 23 26.001 21.745 11.127 1.00 15.96 C -ATOM 180 CD1 TYR A 23 24.846 20.962 11.139 1.00 14.81 C -ATOM 181 CD2 TYR A 23 25.897 23.096 11.458 1.00 16.60 C -ATOM 182 CE1 TYR A 23 23.600 21.518 11.422 1.00 17.08 C -ATOM 183 CE2 TYR A 23 24.647 23.673 11.726 1.00 19.34 C -ATOM 184 CZ TYR A 23 23.518 22.881 11.701 1.00 19.21 C -ATOM 185 OH TYR A 23 22.289 23.438 11.912 1.00 25.61 O -ATOM 186 N SER A 24 29.029 18.223 11.810 1.00 15.35 N -ATOM 187 CA SER A 24 30.143 17.347 11.414 1.00 16.89 C -ATOM 188 C SER A 24 30.359 17.379 9.895 1.00 15.61 C -ATOM 189 O SER A 24 29.442 17.687 9.139 1.00 13.88 O -ATOM 190 CB SER A 24 29.922 15.934 11.907 1.00 17.54 C -ATOM 191 OG SER A 24 28.799 15.336 11.308 1.00 19.85 O -ATOM 192 N LEU A 25 31.593 17.028 9.540 1.00 16.08 N -ATOM 193 CA LEU A 25 32.035 17.092 8.138 1.00 13.16 C -ATOM 194 C LEU A 25 31.030 16.437 7.183 1.00 13.39 C -ATOM 195 O LEU A 25 30.874 16.924 6.056 1.00 15.34 O -ATOM 196 CB LEU A 25 33.410 16.409 8.084 1.00 13.47 C -ATOM 197 CG LEU A 25 34.015 16.477 6.689 1.00 12.91 C -ATOM 198 CD1 LEU A 25 34.174 17.929 6.289 1.00 13.04 C -ATOM 199 CD2 LEU A 25 35.398 15.810 6.752 1.00 14.54 C -ATOM 200 N GLY A 26 30.501 15.280 7.576 1.00 13.10 N -ATOM 201 CA GLY A 26 29.539 14.561 6.756 1.00 13.88 C -ATOM 202 C GLY A 26 28.338 15.378 6.277 1.00 12.12 C -ATOM 203 O GLY A 26 27.886 15.250 5.120 1.00 13.13 O -ATOM 204 N ASN A 27 27.905 16.281 7.161 1.00 12.16 N -ATOM 205 CA ASN A 27 26.827 17.227 6.857 1.00 14.74 C -ATOM 206 C ASN A 27 27.164 18.015 5.597 1.00 15.43 C -ATOM 207 O ASN A 27 26.317 18.208 4.720 1.00 15.27 O -ATOM 208 CB ASN A 27 26.484 18.126 8.054 1.00 12.34 C -ATOM 209 CG ASN A 27 25.681 17.267 9.048 1.00 12.22 C -ATOM 210 OD1 ASN A 27 24.511 16.933 8.820 1.00 17.40 O -ATOM 211 ND2 ASN A 27 26.348 17.052 10.169 1.00 18.27 N -ATOM 212 N TRP A 28 28.344 18.591 5.583 1.00 16.78 N -ATOM 213 CA TRP A 28 28.831 19.475 4.513 1.00 16.49 C -ATOM 214 C TRP A 28 28.940 18.741 3.183 1.00 12.99 C -ATOM 215 O TRP A 28 28.742 19.321 2.090 1.00 13.97 O -ATOM 216 CB TRP A 28 30.104 20.145 5.023 1.00 14.55 C -ATOM 217 CG TRP A 28 29.941 20.978 6.251 1.00 11.93 C -ATOM 218 CD1 TRP A 28 30.176 20.624 7.546 1.00 14.42 C -ATOM 219 CD2 TRP A 28 29.319 22.284 6.287 1.00 13.11 C -ATOM 220 NE1 TRP A 28 29.924 21.690 8.365 1.00 16.94 N -ATOM 221 CE2 TRP A 28 29.337 22.679 7.641 1.00 14.07 C -ATOM 222 CE3 TRP A 28 28.894 23.168 5.295 1.00 15.97 C -ATOM 223 CZ2 TRP A 28 28.913 23.943 8.038 1.00 18.07 C -ATOM 224 CZ3 TRP A 28 28.398 24.404 5.682 1.00 18.26 C -ATOM 225 CH2 TRP A 28 28.431 24.766 7.025 1.00 17.18 C -ATOM 226 N VAL A 29 29.572 17.543 3.261 1.00 13.00 N -ATOM 227 CA VAL A 29 29.729 16.711 2.047 1.00 14.15 C -ATOM 228 C VAL A 29 28.379 16.340 1.429 1.00 10.43 C -ATOM 229 O VAL A 29 28.166 16.496 0.228 1.00 13.40 O -ATOM 230 CB VAL A 29 30.649 15.492 2.359 1.00 12.76 C -ATOM 231 CG1 VAL A 29 30.782 14.596 1.136 1.00 15.37 C -ATOM 232 CG2 VAL A 29 32.010 16.050 2.772 1.00 14.18 C -ATOM 233 N CYS A 30 27.501 15.906 2.299 1.00 15.32 N -ATOM 234 CA CYS A 30 26.115 15.567 1.991 1.00 15.59 C -ATOM 235 C CYS A 30 25.388 16.723 1.302 1.00 12.37 C -ATOM 236 O CYS A 30 24.894 16.516 0.172 1.00 14.44 O -ATOM 237 CB CYS A 30 25.343 15.046 3.172 1.00 14.99 C -ATOM 238 SG CYS A 30 23.719 14.376 2.695 1.00 17.71 S -ATOM 239 N ALA A 31 25.533 17.913 1.870 1.00 16.06 N -ATOM 240 CA ALA A 31 24.949 19.130 1.305 1.00 15.82 C -ATOM 241 C ALA A 31 25.487 19.354 -0.115 1.00 15.34 C -ATOM 242 O ALA A 31 24.675 19.686 -0.998 1.00 16.00 O -ATOM 243 CB ALA A 31 25.167 20.335 2.200 1.00 14.90 C -ATOM 244 N ALA A 32 26.807 19.354 -0.286 1.00 11.93 N -ATOM 245 CA ALA A 32 27.461 19.536 -1.579 1.00 13.08 C -ATOM 246 C ALA A 32 26.943 18.538 -2.620 1.00 12.38 C -ATOM 247 O ALA A 32 26.767 18.857 -3.789 1.00 13.89 O -ATOM 248 CB ALA A 32 28.982 19.476 -1.398 1.00 14.17 C -ATOM 249 N LYS A 33 26.731 17.303 -2.193 1.00 15.16 N -ATOM 250 CA LYS A 33 26.261 16.216 -3.037 1.00 16.16 C -ATOM 251 C LYS A 33 24.903 16.555 -3.658 1.00 15.04 C -ATOM 252 O LYS A 33 24.806 16.511 -4.890 1.00 15.00 O -ATOM 253 CB LYS A 33 26.221 14.860 -2.351 1.00 16.71 C -ATOM 254 CG LYS A 33 25.697 13.696 -3.185 1.00 19.51 C -ATOM 255 CD LYS A 33 26.498 13.400 -4.446 1.00 17.12 C -ATOM 256 CE LYS A 33 25.686 12.464 -5.331 1.00 24.06 C -ATOM 257 NZ LYS A 33 26.423 11.979 -6.525 1.00 26.78 N -ATOM 258 N PHE A 34 23.972 16.946 -2.817 1.00 16.81 N -ATOM 259 CA PHE A 34 22.569 17.125 -3.247 1.00 17.51 C -ATOM 260 C PHE A 34 22.346 18.506 -3.836 1.00 18.19 C -ATOM 261 O PHE A 34 21.504 18.692 -4.759 1.00 20.21 O -ATOM 262 CB PHE A 34 21.626 16.673 -2.130 1.00 18.58 C -ATOM 263 CG PHE A 34 21.644 15.172 -1.965 1.00 22.22 C -ATOM 264 CD1 PHE A 34 21.209 14.353 -3.007 1.00 20.24 C -ATOM 265 CD2 PHE A 34 22.272 14.627 -0.851 1.00 20.00 C -ATOM 266 CE1 PHE A 34 21.372 12.961 -2.910 1.00 22.03 C -ATOM 267 CE2 PHE A 34 22.443 13.245 -0.743 1.00 21.96 C -ATOM 268 CZ PHE A 34 21.923 12.406 -1.737 1.00 20.77 C -ATOM 269 N GLU A 35 23.251 19.415 -3.451 1.00 15.27 N -ATOM 270 CA GLU A 35 23.178 20.789 -3.996 1.00 15.45 C -ATOM 271 C GLU A 35 23.661 20.944 -5.423 1.00 17.45 C -ATOM 272 O GLU A 35 23.014 21.514 -6.310 1.00 17.91 O -ATOM 273 CB GLU A 35 23.698 21.892 -3.107 1.00 14.42 C -ATOM 274 CG GLU A 35 22.994 22.212 -1.809 1.00 11.08 C -ATOM 275 CD GLU A 35 21.631 22.846 -1.864 1.00 13.55 C -ATOM 276 OE1 GLU A 35 21.408 23.360 -2.981 1.00 20.77 O -ATOM 277 OE2 GLU A 35 20.947 23.032 -0.874 1.00 22.72 O -ATOM 278 N SER A 36 24.867 20.483 -5.674 1.00 15.66 N -ATOM 279 CA SER A 36 25.626 20.615 -6.903 1.00 17.79 C -ATOM 280 C SER A 36 26.139 19.341 -7.569 1.00 16.97 C -ATOM 281 O SER A 36 26.750 19.464 -8.642 1.00 21.78 O -ATOM 282 CB SER A 36 26.830 21.528 -6.654 1.00 18.12 C -ATOM 283 OG SER A 36 27.747 20.951 -5.748 1.00 15.16 O -ATOM 284 N ASN A 37 25.957 18.222 -6.927 1.00 20.15 N -ATOM 285 CA ASN A 37 26.628 16.968 -7.297 1.00 20.85 C -ATOM 286 C ASN A 37 28.149 17.091 -7.302 1.00 19.72 C -ATOM 287 O ASN A 37 28.813 16.627 -8.254 1.00 20.79 O -ATOM 288 CB ASN A 37 26.028 16.490 -8.617 1.00 20.82 C -ATOM 289 CG ASN A 37 26.156 14.980 -8.782 1.00 23.63 C -ATOM 290 OD1 ASN A 37 26.640 14.266 -7.885 1.00 28.05 O -ATOM 291 ND2 ASN A 37 25.867 14.506 -9.990 1.00 29.61 N -ATOM 292 N PHE A 38 28.691 17.882 -6.383 1.00 16.12 N -ATOM 293 CA PHE A 38 30.129 18.115 -6.279 1.00 14.75 C -ATOM 294 C PHE A 38 30.717 18.903 -7.448 1.00 13.86 C -ATOM 295 O PHE A 38 31.923 18.794 -7.702 1.00 16.66 O -ATOM 296 CB PHE A 38 30.914 16.823 -6.047 1.00 17.09 C -ATOM 297 CG PHE A 38 30.487 16.006 -4.863 1.00 15.96 C -ATOM 298 CD1 PHE A 38 30.100 16.572 -3.655 1.00 15.43 C -ATOM 299 CD2 PHE A 38 30.507 14.603 -4.993 1.00 17.66 C -ATOM 300 CE1 PHE A 38 29.766 15.808 -2.558 1.00 16.83 C -ATOM 301 CE2 PHE A 38 30.136 13.814 -3.891 1.00 15.86 C -ATOM 302 CZ PHE A 38 29.835 14.410 -2.646 1.00 18.90 C -ATOM 303 N ASN A 39 29.936 19.792 -8.033 1.00 17.63 N -ATOM 304 CA ASN A 39 30.341 20.573 -9.199 1.00 16.77 C -ATOM 305 C ASN A 39 30.543 22.034 -8.823 1.00 17.13 C -ATOM 306 O ASN A 39 29.544 22.649 -8.423 1.00 17.24 O -ATOM 307 CB ASN A 39 29.406 20.300 -10.366 1.00 17.40 C -ATOM 308 CG ASN A 39 29.876 20.771 -11.716 1.00 16.96 C -ATOM 309 OD1 ASN A 39 30.579 21.750 -11.956 1.00 23.22 O -ATOM 310 ND2 ASN A 39 29.578 19.864 -12.653 1.00 26.35 N -ATOM 311 N THR A 40 31.766 22.492 -8.928 1.00 14.88 N -ATOM 312 CA THR A 40 32.139 23.869 -8.657 1.00 16.08 C -ATOM 313 C THR A 40 31.504 24.890 -9.589 1.00 16.31 C -ATOM 314 O THR A 40 31.316 26.054 -9.213 1.00 17.50 O -ATOM 315 CB THR A 40 33.684 24.103 -8.422 1.00 17.07 C -ATOM 316 OG1 THR A 40 34.270 24.156 -9.775 1.00 23.76 O -ATOM 317 CG2 THR A 40 34.414 23.119 -7.491 1.00 16.46 C -ATOM 318 N GLN A 41 31.001 24.430 -10.706 1.00 16.39 N -ATOM 319 CA GLN A 41 30.524 25.291 -11.812 1.00 16.67 C -ATOM 320 C GLN A 41 28.993 25.381 -11.874 1.00 15.44 C -ATOM 321 O GLN A 41 28.504 26.019 -12.837 1.00 18.55 O -ATOM 322 CB GLN A 41 31.047 24.817 -13.168 1.00 19.65 C -ATOM 323 CG GLN A 41 32.549 25.004 -13.279 1.00 21.26 C -ATOM 324 CD GLN A 41 32.763 26.236 -14.129 1.00 26.23 C -ATOM 325 OE1 GLN A 41 32.356 26.308 -15.291 1.00 24.68 O -ATOM 326 NE2 GLN A 41 33.276 27.231 -13.420 1.00 25.96 N -ATOM 327 N ALA A 42 28.329 24.640 -11.012 1.00 15.95 N -ATOM 328 CA ALA A 42 26.859 24.579 -11.061 1.00 17.42 C -ATOM 329 C ALA A 42 26.257 25.969 -10.807 1.00 18.93 C -ATOM 330 O ALA A 42 26.645 26.686 -9.884 1.00 17.00 O -ATOM 331 CB ALA A 42 26.355 23.604 -9.998 1.00 22.79 C -ATOM 332 N THR A 43 25.276 26.293 -11.643 1.00 18.30 N -ATOM 333 CA THR A 43 24.441 27.490 -11.476 1.00 17.73 C -ATOM 334 C THR A 43 22.976 27.112 -11.714 1.00 19.61 C -ATOM 335 O THR A 43 22.715 26.271 -12.594 1.00 22.06 O -ATOM 336 CB THR A 43 24.814 28.728 -12.375 1.00 17.58 C -ATOM 337 OG1 THR A 43 24.555 28.321 -13.756 1.00 20.94 O -ATOM 338 CG2 THR A 43 26.247 29.213 -12.184 1.00 18.26 C -ATOM 339 N ASN A 44 22.088 27.742 -10.971 1.00 19.77 N -ATOM 340 CA ASN A 44 20.640 27.497 -11.108 1.00 19.51 C -ATOM 341 C ASN A 44 19.903 28.842 -10.963 1.00 14.85 C -ATOM 342 O ASN A 44 20.169 29.600 -10.033 1.00 19.43 O -ATOM 343 CB ASN A 44 20.155 26.480 -10.080 1.00 19.93 C -ATOM 344 CG ASN A 44 18.646 26.315 -10.115 1.00 22.01 C -ATOM 345 OD1 ASN A 44 18.128 25.720 -11.078 1.00 29.53 O -ATOM 346 ND2 ASN A 44 17.906 26.927 -9.188 1.00 22.94 N -ATOM 347 N ARG A 45 19.058 29.117 -11.924 1.00 16.90 N -ATOM 348 CA ARG A 45 18.303 30.363 -12.015 1.00 18.37 C -ATOM 349 C ARG A 45 16.955 30.163 -11.326 1.00 18.76 C -ATOM 350 O ARG A 45 16.396 29.062 -11.425 1.00 20.87 O -ATOM 351 CB ARG A 45 18.143 30.836 -13.462 1.00 19.30 C -ATOM 352 CG ARG A 45 17.012 31.859 -13.557 1.00 23.98 C -ATOM 353 CD ARG A 45 17.502 33.134 -12.930 1.00 23.36 C -ATOM 354 NE ARG A 45 18.311 33.758 -13.981 1.00 29.56 N -ATOM 355 CZ ARG A 45 17.620 34.271 -15.020 1.00 27.18 C -ATOM 356 NH1 ARG A 45 16.287 34.331 -15.098 1.00 31.99 N -ATOM 357 NH2 ARG A 45 18.374 34.698 -16.030 1.00 32.43 N -ATOM 358 N ASN A 46 16.553 31.171 -10.554 1.00 18.13 N -ATOM 359 CA ASN A 46 15.304 31.071 -9.782 1.00 20.10 C -ATOM 360 C ASN A 46 14.261 32.063 -10.313 1.00 17.35 C -ATOM 361 O ASN A 46 14.617 33.104 -10.880 1.00 19.15 O -ATOM 362 CB ASN A 46 15.576 31.229 -8.295 1.00 20.05 C -ATOM 363 CG ASN A 46 16.543 30.240 -7.679 1.00 20.12 C -ATOM 364 OD1 ASN A 46 17.659 30.661 -7.346 1.00 21.21 O -ATOM 365 ND2 ASN A 46 16.125 28.975 -7.600 1.00 19.44 N -ATOM 366 N THR A 47 13.027 31.834 -9.887 1.00 19.96 N -ATOM 367 CA THR A 47 11.871 32.654 -10.246 1.00 19.12 C -ATOM 368 C THR A 47 12.001 34.107 -9.810 1.00 19.44 C -ATOM 369 O THR A 47 11.600 34.969 -10.606 1.00 23.16 O -ATOM 370 CB THR A 47 10.499 32.017 -9.789 1.00 17.70 C -ATOM 371 OG1 THR A 47 10.507 32.195 -8.342 1.00 23.76 O -ATOM 372 CG2 THR A 47 10.331 30.554 -10.188 1.00 22.66 C -ATOM 373 N ASP A 48 12.625 34.377 -8.683 1.00 19.25 N -ATOM 374 CA ASP A 48 12.885 35.716 -8.168 1.00 17.33 C -ATOM 375 C ASP A 48 14.010 36.505 -8.823 1.00 17.71 C -ATOM 376 O ASP A 48 14.246 37.621 -8.309 1.00 23.04 O -ATOM 377 CB ASP A 48 13.023 35.735 -6.640 1.00 18.02 C -ATOM 378 CG ASP A 48 14.367 35.174 -6.168 1.00 17.88 C -ATOM 379 OD1 ASP A 48 15.104 34.602 -6.991 1.00 18.55 O -ATOM 380 OD2 ASP A 48 14.750 35.442 -5.013 1.00 22.86 O -ATOM 381 N GLY A 49 14.650 36.018 -9.862 1.00 17.62 N -ATOM 382 CA GLY A 49 15.744 36.702 -10.546 1.00 17.27 C -ATOM 383 C GLY A 49 17.147 36.315 -10.096 1.00 16.80 C -ATOM 384 O GLY A 49 18.168 36.688 -10.694 1.00 20.27 O -ATOM 385 N SER A 50 17.173 35.661 -8.930 1.00 19.61 N -ATOM 386 CA SER A 50 18.435 35.225 -8.279 1.00 14.28 C -ATOM 387 C SER A 50 18.977 33.963 -8.941 1.00 18.09 C -ATOM 388 O SER A 50 18.273 33.255 -9.697 1.00 16.76 O -ATOM 389 CB SER A 50 18.272 35.089 -6.781 1.00 17.64 C -ATOM 390 OG SER A 50 17.530 33.930 -6.463 1.00 17.54 O -ATOM 391 N THR A 51 20.271 33.766 -8.734 1.00 16.00 N -ATOM 392 CA THR A 51 20.970 32.557 -9.202 1.00 13.82 C -ATOM 393 C THR A 51 21.718 31.969 -8.000 1.00 14.58 C -ATOM 394 O THR A 51 22.160 32.712 -7.119 1.00 13.28 O -ATOM 395 CB THR A 51 21.904 32.908 -10.419 1.00 12.66 C -ATOM 396 OG1 THR A 51 21.099 33.576 -11.407 1.00 17.65 O -ATOM 397 CG2 THR A 51 22.686 31.699 -10.952 1.00 14.39 C -ATOM 398 N ASP A 52 21.708 30.650 -7.927 1.00 14.66 N -ATOM 399 CA ASP A 52 22.528 29.900 -6.959 1.00 13.43 C -ATOM 400 C ASP A 52 23.843 29.488 -7.635 1.00 12.35 C -ATOM 401 O ASP A 52 23.847 29.066 -8.805 1.00 15.18 O -ATOM 402 CB ASP A 52 21.765 28.649 -6.554 1.00 14.12 C -ATOM 403 CG ASP A 52 20.396 28.991 -6.002 1.00 20.03 C -ATOM 404 OD1 ASP A 52 20.220 29.928 -5.237 1.00 21.30 O -ATOM 405 OD2 ASP A 52 19.517 28.144 -6.222 1.00 20.92 O -ATOM 406 N TYR A 53 24.924 29.734 -6.905 1.00 14.56 N -ATOM 407 CA TYR A 53 26.278 29.604 -7.450 1.00 13.61 C -ATOM 408 C TYR A 53 27.161 28.595 -6.708 1.00 12.70 C -ATOM 409 O TYR A 53 27.289 28.606 -5.486 1.00 13.36 O -ATOM 410 CB TYR A 53 26.993 30.972 -7.489 1.00 12.10 C -ATOM 411 CG TYR A 53 26.437 31.959 -8.487 1.00 11.48 C -ATOM 412 CD1 TYR A 53 26.843 32.003 -9.821 1.00 17.21 C -ATOM 413 CD2 TYR A 53 25.510 32.907 -8.050 1.00 14.42 C -ATOM 414 CE1 TYR A 53 26.291 32.922 -10.717 1.00 17.40 C -ATOM 415 CE2 TYR A 53 24.907 33.803 -8.932 1.00 12.97 C -ATOM 416 CZ TYR A 53 25.357 33.847 -10.252 1.00 15.91 C -ATOM 417 OH TYR A 53 24.864 34.804 -11.094 1.00 19.31 O -ATOM 418 N GLY A 54 27.751 27.721 -7.493 1.00 16.54 N -ATOM 419 CA GLY A 54 28.845 26.832 -7.121 1.00 15.67 C -ATOM 420 C GLY A 54 28.499 25.601 -6.290 1.00 10.78 C -ATOM 421 O GLY A 54 27.339 25.155 -6.255 1.00 13.16 O -ATOM 422 N ILE A 55 29.560 25.088 -5.684 1.00 15.43 N -ATOM 423 CA ILE A 55 29.452 23.795 -4.994 1.00 14.01 C -ATOM 424 C ILE A 55 28.424 23.748 -3.872 1.00 12.26 C -ATOM 425 O ILE A 55 27.770 22.697 -3.693 1.00 16.92 O -ATOM 426 CB ILE A 55 30.891 23.340 -4.563 1.00 16.64 C -ATOM 427 CG1 ILE A 55 30.785 21.812 -4.319 1.00 17.00 C -ATOM 428 CG2 ILE A 55 31.396 24.210 -3.390 1.00 18.87 C -ATOM 429 CD1 ILE A 55 32.101 21.018 -4.339 1.00 20.60 C -ATOM 430 N LEU A 56 28.216 24.881 -3.236 1.00 12.85 N -ATOM 431 CA LEU A 56 27.173 24.998 -2.203 1.00 14.96 C -ATOM 432 C LEU A 56 25.981 25.838 -2.659 1.00 11.08 C -ATOM 433 O LEU A 56 25.161 26.111 -1.774 1.00 16.40 O -ATOM 434 CB LEU A 56 27.816 25.424 -0.877 1.00 14.44 C -ATOM 435 CG LEU A 56 28.692 24.348 -0.204 1.00 14.92 C -ATOM 436 CD1 LEU A 56 29.331 24.997 1.008 1.00 18.78 C -ATOM 437 CD2 LEU A 56 27.808 23.177 0.192 1.00 19.47 C -ATOM 438 N GLN A 57 25.865 26.104 -3.946 1.00 14.17 N -ATOM 439 CA GLN A 57 24.668 26.785 -4.465 1.00 11.55 C -ATOM 440 C GLN A 57 24.277 27.940 -3.558 1.00 15.09 C -ATOM 441 O GLN A 57 23.116 28.031 -3.094 1.00 15.28 O -ATOM 442 CB GLN A 57 23.521 25.765 -4.549 1.00 13.56 C -ATOM 443 CG GLN A 57 23.733 24.790 -5.699 1.00 12.45 C -ATOM 444 CD GLN A 57 23.684 25.440 -7.069 1.00 14.21 C -ATOM 445 OE1 GLN A 57 22.574 25.602 -7.591 1.00 18.18 O -ATOM 446 NE2 GLN A 57 24.813 25.805 -7.651 1.00 14.86 N -ATOM 447 N ILE A 58 25.164 28.910 -3.428 1.00 14.04 N -ATOM 448 CA ILE A 58 24.930 30.118 -2.649 1.00 16.09 C -ATOM 449 C ILE A 58 24.204 31.163 -3.504 1.00 11.19 C -ATOM 450 O ILE A 58 24.555 31.405 -4.667 1.00 14.34 O -ATOM 451 CB ILE A 58 26.301 30.665 -2.134 1.00 14.90 C -ATOM 452 CG1 ILE A 58 26.751 29.724 -0.985 1.00 13.85 C -ATOM 453 CG2 ILE A 58 26.178 32.135 -1.693 1.00 15.47 C -ATOM 454 CD1 ILE A 58 28.246 29.954 -0.641 1.00 16.12 C -ATOM 455 N ASN A 59 23.145 31.671 -2.905 1.00 14.23 N -ATOM 456 CA ASN A 59 22.146 32.510 -3.590 1.00 10.60 C -ATOM 457 C ASN A 59 22.550 33.974 -3.730 1.00 13.03 C -ATOM 458 O ASN A 59 22.917 34.607 -2.740 1.00 18.49 O -ATOM 459 CB ASN A 59 20.805 32.306 -2.884 1.00 15.76 C -ATOM 460 CG ASN A 59 19.650 32.986 -3.588 1.00 15.71 C -ATOM 461 OD1 ASN A 59 19.464 34.171 -3.244 1.00 18.79 O -ATOM 462 ND2 ASN A 59 19.155 32.320 -4.612 1.00 16.44 N -ATOM 463 N SER A 60 22.268 34.485 -4.941 1.00 11.71 N -ATOM 464 CA SER A 60 22.570 35.910 -5.255 1.00 13.81 C -ATOM 465 C SER A 60 21.687 36.993 -4.642 1.00 15.28 C -ATOM 466 O SER A 60 22.054 38.177 -4.774 1.00 17.67 O -ATOM 467 CB SER A 60 22.643 36.139 -6.750 1.00 14.62 C -ATOM 468 OG SER A 60 21.432 36.007 -7.444 1.00 14.30 O -ATOM 469 N ARG A 61 20.526 36.660 -4.138 1.00 15.88 N -ATOM 470 CA ARG A 61 19.691 37.653 -3.434 1.00 18.54 C -ATOM 471 C ARG A 61 20.277 38.108 -2.106 1.00 19.97 C -ATOM 472 O ARG A 61 20.282 39.333 -1.876 1.00 26.30 O -ATOM 473 CB ARG A 61 18.267 37.195 -3.250 1.00 18.00 C -ATOM 474 CG ARG A 61 17.315 38.350 -2.959 1.00 20.10 C -ATOM 475 CD ARG A 61 16.063 37.657 -2.503 1.00 26.00 C -ATOM 476 NE ARG A 61 15.101 38.653 -2.063 1.00 29.28 N -ATOM 477 CZ ARG A 61 13.794 38.351 -2.111 1.00 29.36 C -ATOM 478 NH1 ARG A 61 13.439 37.257 -2.784 1.00 26.50 N -ATOM 479 NH2 ARG A 61 12.925 39.249 -1.646 1.00 32.93 N -ATOM 480 N TRP A 62 20.773 37.202 -1.273 1.00 16.51 N -ATOM 481 CA TRP A 62 21.321 37.563 0.032 1.00 16.06 C -ATOM 482 C TRP A 62 22.848 37.643 0.101 1.00 15.55 C -ATOM 483 O TRP A 62 23.323 38.396 0.968 1.00 18.96 O -ATOM 484 CB TRP A 62 20.833 36.611 1.134 1.00 17.91 C -ATOM 485 CG TRP A 62 19.360 36.361 1.096 1.00 18.99 C -ATOM 486 CD1 TRP A 62 18.719 35.247 0.643 1.00 20.47 C -ATOM 487 CD2 TRP A 62 18.326 37.305 1.427 1.00 20.79 C -ATOM 488 NE1 TRP A 62 17.360 35.457 0.609 1.00 21.70 N -ATOM 489 CE2 TRP A 62 17.090 36.696 1.096 1.00 21.11 C -ATOM 490 CE3 TRP A 62 18.333 38.584 1.965 1.00 19.84 C -ATOM 491 CZ2 TRP A 62 15.875 37.327 1.307 1.00 22.57 C -ATOM 492 CZ3 TRP A 62 17.115 39.208 2.186 1.00 23.93 C -ATOM 493 CH2 TRP A 62 15.906 38.611 1.814 1.00 19.55 C -ATOM 494 N TRP A 63 23.537 36.731 -0.584 1.00 16.01 N -ATOM 495 CA TRP A 63 24.906 36.398 -0.276 1.00 15.21 C -ATOM 496 C TRP A 63 26.089 36.924 -1.052 1.00 15.84 C -ATOM 497 O TRP A 63 27.142 37.177 -0.432 1.00 19.13 O -ATOM 498 CB TRP A 63 25.068 34.919 0.112 1.00 15.47 C -ATOM 499 CG TRP A 63 24.036 34.428 1.068 1.00 12.46 C -ATOM 500 CD1 TRP A 63 22.959 33.620 0.777 1.00 16.95 C -ATOM 501 CD2 TRP A 63 23.919 34.728 2.450 1.00 13.27 C -ATOM 502 NE1 TRP A 63 22.243 33.344 1.899 1.00 17.64 N -ATOM 503 CE2 TRP A 63 22.761 34.067 2.931 1.00 17.28 C -ATOM 504 CE3 TRP A 63 24.694 35.480 3.323 1.00 15.25 C -ATOM 505 CZ2 TRP A 63 22.393 34.133 4.278 1.00 18.56 C -ATOM 506 CZ3 TRP A 63 24.302 35.586 4.648 1.00 18.76 C -ATOM 507 CH2 TRP A 63 23.179 34.910 5.117 1.00 19.36 C -ATOM 508 N CYS A 64 25.962 36.914 -2.353 1.00 17.00 N -ATOM 509 CA CYS A 64 26.985 37.433 -3.271 1.00 15.76 C -ATOM 510 C CYS A 64 26.324 38.355 -4.286 1.00 15.97 C -ATOM 511 O CYS A 64 25.102 38.314 -4.475 1.00 13.75 O -ATOM 512 CB CYS A 64 27.638 36.265 -3.988 1.00 16.64 C -ATOM 513 SG CYS A 64 26.562 35.233 -5.007 1.00 17.83 S -ATOM 514 N ASN A 65 27.157 39.165 -4.908 1.00 17.73 N -ATOM 515 CA ASN A 65 26.700 40.134 -5.920 1.00 16.46 C -ATOM 516 C ASN A 65 26.985 39.646 -7.342 1.00 13.16 C -ATOM 517 O ASN A 65 28.130 39.316 -7.647 1.00 15.95 O -ATOM 518 CB ASN A 65 27.381 41.492 -5.712 1.00 19.19 C -ATOM 519 CG ASN A 65 26.910 42.423 -6.824 1.00 19.59 C -ATOM 520 OD1 ASN A 65 25.736 42.559 -7.141 1.00 23.26 O -ATOM 521 ND2 ASN A 65 27.914 42.938 -7.527 1.00 25.56 N -ATOM 522 N ASP A 66 25.920 39.484 -8.116 1.00 15.60 N -ATOM 523 CA ASP A 66 26.102 39.180 -9.545 1.00 15.28 C -ATOM 524 C ASP A 66 25.664 40.317 -10.460 1.00 15.23 C -ATOM 525 O ASP A 66 25.719 40.143 -11.673 1.00 17.91 O -ATOM 526 CB ASP A 66 25.462 37.858 -9.894 1.00 14.84 C -ATOM 527 CG ASP A 66 23.951 37.903 -9.833 1.00 12.12 C -ATOM 528 OD1 ASP A 66 23.288 38.898 -9.542 1.00 16.56 O -ATOM 529 OD2 ASP A 66 23.455 36.769 -10.048 1.00 16.91 O -ATOM 530 N GLY A 67 25.234 41.408 -9.860 1.00 18.13 N -ATOM 531 CA GLY A 67 24.817 42.607 -10.577 1.00 19.40 C -ATOM 532 C GLY A 67 23.544 42.553 -11.401 1.00 20.37 C -ATOM 533 O GLY A 67 23.191 43.542 -12.055 1.00 18.23 O -ATOM 534 N ARG A 68 22.822 41.441 -11.348 1.00 18.79 N -ATOM 535 CA ARG A 68 21.560 41.308 -12.092 1.00 19.77 C -ATOM 536 C ARG A 68 20.424 40.765 -11.243 1.00 18.48 C -ATOM 537 O ARG A 68 19.385 40.383 -11.795 1.00 21.54 O -ATOM 538 CB ARG A 68 21.746 40.454 -13.339 1.00 18.97 C -ATOM 539 CG ARG A 68 22.197 39.048 -12.946 1.00 18.77 C -ATOM 540 CD ARG A 68 22.477 38.187 -14.122 1.00 23.25 C -ATOM 541 NE ARG A 68 21.439 37.201 -14.281 1.00 29.75 N -ATOM 542 CZ ARG A 68 20.242 37.255 -14.855 1.00 28.71 C -ATOM 543 NH1 ARG A 68 19.503 38.311 -15.145 1.00 32.34 N -ATOM 544 NH2 ARG A 68 19.897 36.127 -15.497 1.00 33.10 N -ATOM 545 N THR A 69 20.590 40.896 -9.952 1.00 18.68 N -ATOM 546 CA THR A 69 19.607 40.408 -8.973 1.00 20.02 C -ATOM 547 C THR A 69 18.994 41.597 -8.224 1.00 16.46 C -ATOM 548 O THR A 69 19.683 42.241 -7.425 1.00 23.13 O -ATOM 549 CB THR A 69 20.208 39.384 -7.910 1.00 19.66 C -ATOM 550 OG1 THR A 69 20.851 38.334 -8.715 1.00 19.19 O -ATOM 551 CG2 THR A 69 19.123 38.863 -6.955 1.00 18.58 C -ATOM 552 N PRO A 70 17.687 41.741 -8.418 1.00 20.50 N -ATOM 553 CA PRO A 70 16.953 42.824 -7.733 1.00 21.73 C -ATOM 554 C PRO A 70 16.955 42.520 -6.242 1.00 22.11 C -ATOM 555 O PRO A 70 16.739 41.356 -5.886 1.00 27.13 O -ATOM 556 CB PRO A 70 15.557 42.749 -8.333 1.00 23.50 C -ATOM 557 CG PRO A 70 15.759 42.092 -9.671 1.00 24.66 C -ATOM 558 CD PRO A 70 16.887 41.095 -9.463 1.00 21.80 C -ATOM 559 N GLY A 71 17.163 43.493 -5.401 1.00 21.67 N -ATOM 560 CA GLY A 71 17.135 43.383 -3.947 1.00 24.03 C -ATOM 561 C GLY A 71 18.328 42.710 -3.287 1.00 26.98 C -ATOM 562 O GLY A 71 18.257 42.257 -2.126 1.00 32.77 O -ATOM 563 N SER A 72 19.418 42.627 -4.018 1.00 26.40 N -ATOM 564 CA SER A 72 20.665 41.976 -3.588 1.00 26.94 C -ATOM 565 C SER A 72 21.139 42.582 -2.276 1.00 24.66 C -ATOM 566 O SER A 72 21.055 43.819 -2.125 1.00 29.91 O -ATOM 567 CB SER A 72 21.659 42.002 -4.737 1.00 25.16 C -ATOM 568 OG SER A 72 23.015 41.835 -4.343 1.00 32.21 O -ATOM 569 N ARG A 73 21.646 41.775 -1.369 1.00 22.51 N -ATOM 570 CA ARG A 73 22.254 42.196 -0.113 1.00 22.60 C -ATOM 571 C ARG A 73 23.774 42.058 0.029 1.00 22.33 C -ATOM 572 O ARG A 73 24.425 42.749 0.849 1.00 27.92 O -ATOM 573 CB ARG A 73 21.615 41.555 1.127 1.00 20.14 C -ATOM 574 CG ARG A 73 20.187 41.983 1.439 1.00 22.29 C -ATOM 575 CD ARG A 73 20.209 43.299 2.123 1.00 26.95 C -ATOM 576 NE ARG A 73 18.928 43.771 2.617 1.00 33.74 N -ATOM 577 CZ ARG A 73 17.980 44.302 1.823 1.00 33.76 C -ATOM 578 NH1 ARG A 73 17.841 43.934 0.544 1.00 35.78 N -ATOM 579 NH2 ARG A 73 17.571 45.545 2.146 1.00 33.83 N -ATOM 580 N ASN A 74 24.346 41.143 -0.705 1.00 17.74 N -ATOM 581 CA ASN A 74 25.780 40.833 -0.695 1.00 18.87 C -ATOM 582 C ASN A 74 26.315 40.718 0.731 1.00 16.22 C -ATOM 583 O ASN A 74 27.255 41.471 1.060 1.00 20.87 O -ATOM 584 CB ASN A 74 26.565 41.786 -1.589 1.00 19.51 C -ATOM 585 CG ASN A 74 27.982 41.328 -1.909 1.00 16.31 C -ATOM 586 OD1 ASN A 74 28.318 40.169 -1.652 1.00 18.61 O -ATOM 587 ND2 ASN A 74 28.838 42.192 -2.436 1.00 19.22 N -ATOM 588 N LEU A 75 25.723 39.860 1.544 1.00 15.25 N -ATOM 589 CA LEU A 75 26.153 39.690 2.930 1.00 14.82 C -ATOM 590 C LEU A 75 27.518 39.011 3.085 1.00 16.78 C -ATOM 591 O LEU A 75 28.167 39.197 4.141 1.00 22.00 O -ATOM 592 CB LEU A 75 25.009 39.055 3.733 1.00 16.64 C -ATOM 593 CG LEU A 75 23.815 39.998 3.979 1.00 17.08 C -ATOM 594 CD1 LEU A 75 22.574 39.193 4.336 1.00 25.82 C -ATOM 595 CD2 LEU A 75 24.156 40.969 5.110 1.00 20.95 C -ATOM 596 N CYS A 76 27.973 38.312 2.061 1.00 17.66 N -ATOM 597 CA CYS A 76 29.299 37.680 2.111 1.00 16.46 C -ATOM 598 C CYS A 76 30.390 38.598 1.589 1.00 15.66 C -ATOM 599 O CYS A 76 31.573 38.229 1.568 1.00 17.59 O -ATOM 600 CB CYS A 76 29.396 36.303 1.477 1.00 17.61 C -ATOM 601 SG CYS A 76 28.595 34.961 2.361 1.00 18.07 S -ATOM 602 N ASN A 77 29.964 39.681 0.971 1.00 18.55 N -ATOM 603 CA ASN A 77 30.827 40.725 0.395 1.00 19.18 C -ATOM 604 C ASN A 77 31.711 40.163 -0.702 1.00 16.58 C -ATOM 605 O ASN A 77 32.947 40.331 -0.689 1.00 21.61 O -ATOM 606 CB ASN A 77 31.589 41.488 1.483 1.00 17.72 C -ATOM 607 CG ASN A 77 32.126 42.812 0.957 1.00 20.20 C -ATOM 608 OD1 ASN A 77 31.351 43.589 0.396 1.00 28.77 O -ATOM 609 ND2 ASN A 77 33.430 43.012 1.047 1.00 27.05 N -ATOM 610 N ILE A 78 31.149 39.408 -1.616 1.00 18.88 N -ATOM 611 CA ILE A 78 31.904 38.780 -2.713 1.00 20.14 C -ATOM 612 C ILE A 78 31.099 38.850 -4.013 1.00 17.08 C -ATOM 613 O ILE A 78 29.864 38.688 -3.972 1.00 16.28 O -ATOM 614 CB ILE A 78 32.183 37.255 -2.384 1.00 19.93 C -ATOM 615 CG1 ILE A 78 30.882 36.639 -1.851 1.00 21.17 C -ATOM 616 CG2 ILE A 78 33.437 37.003 -1.524 1.00 24.25 C -ATOM 617 CD1 ILE A 78 30.936 35.120 -1.546 1.00 25.54 C -ATOM 618 N PRO A 79 31.828 38.795 -5.108 1.00 16.64 N -ATOM 619 CA PRO A 79 31.195 38.634 -6.421 1.00 19.12 C -ATOM 620 C PRO A 79 30.792 37.146 -6.446 1.00 14.71 C -ATOM 621 O PRO A 79 31.576 36.273 -6.005 1.00 17.48 O -ATOM 622 CB PRO A 79 32.261 38.967 -7.445 1.00 18.74 C -ATOM 623 CG PRO A 79 33.555 39.029 -6.710 1.00 18.97 C -ATOM 624 CD PRO A 79 33.276 39.023 -5.215 1.00 16.79 C -ATOM 625 N CYS A 80 29.629 36.908 -7.033 1.00 13.55 N -ATOM 626 CA CYS A 80 29.167 35.522 -7.236 1.00 14.33 C -ATOM 627 C CYS A 80 30.150 34.716 -8.073 1.00 13.92 C -ATOM 628 O CYS A 80 30.214 33.484 -7.880 1.00 16.74 O -ATOM 629 CB CYS A 80 27.749 35.338 -7.747 1.00 16.10 C -ATOM 630 SG CYS A 80 26.471 36.160 -6.762 1.00 16.97 S -ATOM 631 N SER A 81 30.769 35.294 -9.083 1.00 15.04 N -ATOM 632 CA SER A 81 31.775 34.671 -9.933 1.00 15.64 C -ATOM 633 C SER A 81 32.907 34.027 -9.109 1.00 14.90 C -ATOM 634 O SER A 81 33.338 32.939 -9.561 1.00 21.08 O -ATOM 635 CB SER A 81 32.381 35.643 -10.953 1.00 18.65 C -ATOM 636 OG SER A 81 33.035 36.681 -10.235 1.00 20.86 O -ATOM 637 N ALA A 82 33.226 34.572 -7.950 1.00 15.59 N -ATOM 638 CA ALA A 82 34.272 33.963 -7.107 1.00 18.01 C -ATOM 639 C ALA A 82 33.869 32.604 -6.540 1.00 18.75 C -ATOM 640 O ALA A 82 34.703 31.798 -6.081 1.00 19.60 O -ATOM 641 CB ALA A 82 34.722 34.930 -6.020 1.00 20.54 C -ATOM 642 N LEU A 83 32.571 32.338 -6.519 1.00 15.36 N -ATOM 643 CA LEU A 83 31.973 31.093 -6.042 1.00 18.66 C -ATOM 644 C LEU A 83 32.060 29.962 -7.049 1.00 17.84 C -ATOM 645 O LEU A 83 31.671 28.815 -6.739 1.00 21.50 O -ATOM 646 CB LEU A 83 30.618 31.424 -5.431 1.00 17.11 C -ATOM 647 CG LEU A 83 30.511 32.364 -4.244 1.00 16.65 C -ATOM 648 CD1 LEU A 83 29.040 32.573 -3.857 1.00 18.78 C -ATOM 649 CD2 LEU A 83 31.277 31.872 -3.020 1.00 20.62 C -ATOM 650 N LEU A 84 32.473 30.271 -8.267 1.00 17.31 N -ATOM 651 CA LEU A 84 32.610 29.295 -9.347 1.00 16.38 C -ATOM 652 C LEU A 84 34.047 28.841 -9.570 1.00 19.37 C -ATOM 653 O LEU A 84 34.334 28.243 -10.622 1.00 23.48 O -ATOM 654 CB LEU A 84 31.914 29.793 -10.614 1.00 20.87 C -ATOM 655 CG LEU A 84 30.446 30.183 -10.573 1.00 14.26 C -ATOM 656 CD1 LEU A 84 30.014 30.771 -11.916 1.00 21.15 C -ATOM 657 CD2 LEU A 84 29.597 28.942 -10.329 1.00 18.96 C -ATOM 658 N SER A 85 34.942 29.197 -8.676 1.00 21.00 N -ATOM 659 CA SER A 85 36.340 28.754 -8.727 1.00 20.86 C -ATOM 660 C SER A 85 36.474 27.245 -8.497 1.00 19.65 C -ATOM 661 O SER A 85 35.765 26.640 -7.681 1.00 20.62 O -ATOM 662 CB SER A 85 37.109 29.482 -7.633 1.00 20.91 C -ATOM 663 OG SER A 85 38.484 29.212 -7.834 1.00 26.88 O -ATOM 664 N SER A 86 37.619 26.742 -8.943 1.00 22.57 N -ATOM 665 CA SER A 86 38.008 25.343 -8.700 1.00 20.44 C -ATOM 666 C SER A 86 38.388 25.153 -7.233 1.00 19.98 C -ATOM 667 O SER A 86 38.314 24.055 -6.671 1.00 23.62 O -ATOM 668 CB SER A 86 39.107 24.868 -9.650 1.00 23.76 C -ATOM 669 OG SER A 86 38.401 24.215 -10.691 1.00 30.29 O -ATOM 670 N ASP A 87 38.846 26.244 -6.668 1.00 19.74 N -ATOM 671 CA ASP A 87 39.282 26.393 -5.271 1.00 18.72 C -ATOM 672 C ASP A 87 37.999 26.657 -4.471 1.00 17.93 C -ATOM 673 O ASP A 87 37.490 27.762 -4.712 1.00 20.06 O -ATOM 674 CB ASP A 87 40.221 27.607 -5.212 1.00 21.65 C -ATOM 675 CG ASP A 87 40.762 28.041 -3.869 1.00 23.98 C -ATOM 676 OD1 ASP A 87 40.335 27.702 -2.742 1.00 26.26 O -ATOM 677 OD2 ASP A 87 41.785 28.802 -3.933 1.00 32.04 O -ATOM 678 N ILE A 88 37.732 25.850 -3.461 1.00 15.96 N -ATOM 679 CA ILE A 88 36.515 26.089 -2.658 1.00 16.22 C -ATOM 680 C ILE A 88 36.582 27.142 -1.563 1.00 14.43 C -ATOM 681 O ILE A 88 35.600 27.315 -0.801 1.00 16.28 O -ATOM 682 CB ILE A 88 35.993 24.736 -2.046 1.00 16.45 C -ATOM 683 CG1 ILE A 88 36.920 24.200 -0.934 1.00 15.71 C -ATOM 684 CG2 ILE A 88 35.587 23.743 -3.163 1.00 19.87 C -ATOM 685 CD1 ILE A 88 36.363 23.226 0.137 1.00 17.47 C -ATOM 686 N THR A 89 37.742 27.786 -1.369 1.00 14.21 N -ATOM 687 CA THR A 89 37.913 28.772 -0.306 1.00 16.87 C -ATOM 688 C THR A 89 36.736 29.761 -0.161 1.00 11.06 C -ATOM 689 O THR A 89 36.341 29.983 1.000 1.00 13.83 O -ATOM 690 CB THR A 89 39.267 29.591 -0.423 1.00 18.61 C -ATOM 691 OG1 THR A 89 40.339 28.592 -0.514 1.00 20.24 O -ATOM 692 CG2 THR A 89 39.419 30.553 0.766 1.00 17.79 C -ATOM 693 N ALA A 90 36.507 30.482 -1.242 1.00 17.37 N -ATOM 694 CA ALA A 90 35.479 31.555 -1.244 1.00 16.63 C -ATOM 695 C ALA A 90 34.125 31.066 -0.735 1.00 14.09 C -ATOM 696 O ALA A 90 33.366 31.671 0.065 1.00 15.68 O -ATOM 697 CB ALA A 90 35.366 32.212 -2.617 1.00 17.13 C -ATOM 698 N SER A 91 33.746 29.919 -1.296 1.00 13.62 N -ATOM 699 CA SER A 91 32.494 29.220 -1.024 1.00 11.35 C -ATOM 700 C SER A 91 32.429 28.817 0.467 1.00 11.70 C -ATOM 701 O SER A 91 31.407 29.057 1.110 1.00 14.31 O -ATOM 702 CB SER A 91 32.282 28.035 -1.917 1.00 13.48 C -ATOM 703 OG SER A 91 32.020 28.335 -3.260 1.00 14.66 O -ATOM 704 N VAL A 92 33.502 28.211 0.953 1.00 13.17 N -ATOM 705 CA VAL A 92 33.595 27.846 2.381 1.00 13.44 C -ATOM 706 C VAL A 92 33.477 29.105 3.261 1.00 12.00 C -ATOM 707 O VAL A 92 32.716 29.020 4.244 1.00 13.83 O -ATOM 708 CB VAL A 92 34.890 27.038 2.650 1.00 11.69 C -ATOM 709 CG1 VAL A 92 35.125 26.987 4.151 1.00 16.05 C -ATOM 710 CG2 VAL A 92 34.776 25.672 2.013 1.00 15.64 C -ATOM 711 N ASN A 93 34.199 30.163 2.912 1.00 15.12 N -ATOM 712 CA ASN A 93 34.160 31.413 3.685 1.00 15.10 C -ATOM 713 C ASN A 93 32.747 32.034 3.803 1.00 9.80 C -ATOM 714 O ASN A 93 32.361 32.393 4.908 1.00 16.51 O -ATOM 715 CB ASN A 93 35.168 32.472 3.247 1.00 16.33 C -ATOM 716 CG ASN A 93 36.582 32.083 3.642 1.00 19.02 C -ATOM 717 OD1 ASN A 93 37.546 32.671 3.120 1.00 29.57 O -ATOM 718 ND2 ASN A 93 36.710 31.188 4.631 1.00 24.29 N -ATOM 719 N CYS A 94 32.096 31.996 2.670 1.00 15.72 N -ATOM 720 CA CYS A 94 30.695 32.449 2.633 1.00 13.58 C -ATOM 721 C CYS A 94 29.778 31.527 3.424 1.00 13.05 C -ATOM 722 O CYS A 94 28.973 32.025 4.236 1.00 16.42 O -ATOM 723 CB CYS A 94 30.291 32.704 1.185 1.00 12.05 C -ATOM 724 SG CYS A 94 28.644 33.431 1.046 1.00 15.81 S -ATOM 725 N ALA A 95 29.945 30.225 3.263 1.00 13.56 N -ATOM 726 CA ALA A 95 29.134 29.227 3.969 1.00 15.63 C -ATOM 727 C ALA A 95 29.236 29.330 5.491 1.00 10.80 C -ATOM 728 O ALA A 95 28.222 29.180 6.179 1.00 12.93 O -ATOM 729 CB ALA A 95 29.495 27.794 3.612 1.00 14.09 C -ATOM 730 N LYS A 96 30.424 29.628 5.987 1.00 11.19 N -ATOM 731 CA LYS A 96 30.627 29.912 7.419 1.00 13.27 C -ATOM 732 C LYS A 96 29.802 31.115 7.906 1.00 13.38 C -ATOM 733 O LYS A 96 29.296 31.011 9.027 1.00 15.75 O -ATOM 734 CB LYS A 96 32.100 30.112 7.775 1.00 12.67 C -ATOM 735 CG LYS A 96 32.874 28.792 7.697 1.00 11.93 C -ATOM 736 CD LYS A 96 34.358 29.071 7.879 1.00 15.55 C -ATOM 737 CE LYS A 96 35.205 27.816 7.938 1.00 18.03 C -ATOM 738 NZ LYS A 96 36.610 28.242 8.169 1.00 20.72 N -ATOM 739 N LYS A 97 29.660 32.101 7.049 1.00 12.90 N -ATOM 740 CA LYS A 97 28.811 33.263 7.379 1.00 16.43 C -ATOM 741 C LYS A 97 27.333 32.905 7.386 1.00 18.88 C -ATOM 742 O LYS A 97 26.570 33.318 8.272 1.00 19.20 O -ATOM 743 CB LYS A 97 29.087 34.456 6.470 1.00 18.97 C -ATOM 744 CG LYS A 97 30.537 34.927 6.563 1.00 19.81 C -ATOM 745 CD LYS A 97 30.841 36.073 5.610 1.00 22.00 C -ATOM 746 CE LYS A 97 32.340 36.293 5.510 1.00 23.71 C -ATOM 747 NZ LYS A 97 32.569 37.524 4.708 1.00 29.75 N -ATOM 748 N ILE A 98 26.897 32.127 6.416 1.00 15.72 N -ATOM 749 CA ILE A 98 25.520 31.693 6.266 1.00 16.36 C -ATOM 750 C ILE A 98 25.030 30.871 7.453 1.00 16.70 C -ATOM 751 O ILE A 98 24.059 31.254 8.126 1.00 18.80 O -ATOM 752 CB ILE A 98 25.307 30.997 4.896 1.00 15.14 C -ATOM 753 CG1 ILE A 98 25.643 31.910 3.702 1.00 13.63 C -ATOM 754 CG2 ILE A 98 23.887 30.386 4.817 1.00 15.62 C -ATOM 755 CD1 ILE A 98 25.620 31.204 2.321 1.00 17.82 C -ATOM 756 N VAL A 99 25.875 29.966 7.915 1.00 16.73 N -ATOM 757 CA VAL A 99 25.488 29.009 8.955 1.00 18.71 C -ATOM 758 C VAL A 99 25.431 29.697 10.316 1.00 20.36 C -ATOM 759 O VAL A 99 24.737 29.212 11.233 1.00 25.30 O -ATOM 760 CB VAL A 99 26.398 27.774 8.859 1.00 16.94 C -ATOM 761 CG1 VAL A 99 27.811 28.138 9.279 1.00 19.19 C -ATOM 762 CG2 VAL A 99 25.834 26.594 9.632 1.00 18.97 C -ATOM 763 N SER A 100 26.205 30.752 10.409 1.00 17.04 N -ATOM 764 CA SER A 100 26.297 31.529 11.650 1.00 23.81 C -ATOM 765 C SER A 100 25.124 32.495 11.765 1.00 24.03 C -ATOM 766 O SER A 100 24.995 33.131 12.820 1.00 28.66 O -ATOM 767 CB SER A 100 27.647 32.194 11.723 1.00 19.71 C -ATOM 768 OG SER A 100 28.714 31.264 11.818 1.00 25.04 O -ATOM 769 N ASP A 101 24.307 32.599 10.750 1.00 25.78 N -ATOM 770 CA ASP A 101 23.162 33.495 10.650 1.00 26.98 C -ATOM 771 C ASP A 101 21.924 33.183 11.481 1.00 28.34 C -ATOM 772 O ASP A 101 21.132 34.143 11.678 1.00 31.88 O -ATOM 773 CB ASP A 101 22.806 33.854 9.207 1.00 27.75 C -ATOM 774 CG ASP A 101 22.426 35.320 9.009 1.00 30.86 C -ATOM 775 OD1 ASP A 101 23.248 36.223 9.266 1.00 34.67 O -ATOM 776 OD2 ASP A 101 21.276 35.519 8.551 1.00 32.70 O -ATOM 777 N GLY A 102 21.723 31.942 11.887 1.00 28.87 N -ATOM 778 CA GLY A 102 20.622 31.656 12.823 1.00 30.67 C -ATOM 779 C GLY A 102 19.812 30.413 12.505 1.00 27.92 C -ATOM 780 O GLY A 102 19.195 29.898 13.458 1.00 30.42 O -ATOM 781 N ASN A 103 19.805 30.005 11.244 1.00 29.26 N -ATOM 782 CA ASN A 103 19.076 28.799 10.848 1.00 25.22 C -ATOM 783 C ASN A 103 19.990 27.600 10.597 1.00 22.06 C -ATOM 784 O ASN A 103 19.472 26.579 10.117 1.00 24.23 O -ATOM 785 CB ASN A 103 17.976 29.046 9.824 1.00 24.87 C -ATOM 786 CG ASN A 103 16.708 28.245 10.063 1.00 27.08 C -ATOM 787 OD1 ASN A 103 16.513 27.577 11.098 1.00 30.30 O -ATOM 788 ND2 ASN A 103 15.672 28.428 9.240 1.00 30.15 N -ATOM 789 N GLY A 104 21.240 27.711 10.997 1.00 23.20 N -ATOM 790 CA GLY A 104 22.177 26.567 10.860 1.00 19.51 C -ATOM 791 C GLY A 104 22.173 26.142 9.388 1.00 15.58 C -ATOM 792 O GLY A 104 22.151 27.040 8.541 1.00 22.50 O -ATOM 793 N MET A 105 22.185 24.847 9.115 1.00 17.51 N -ATOM 794 CA MET A 105 22.278 24.370 7.724 1.00 16.07 C -ATOM 795 C MET A 105 20.915 24.309 7.063 1.00 13.35 C -ATOM 796 O MET A 105 20.902 23.921 5.871 1.00 15.50 O -ATOM 797 CB MET A 105 23.036 23.048 7.632 1.00 19.32 C -ATOM 798 CG MET A 105 24.519 23.221 7.871 1.00 17.10 C -ATOM 799 SD MET A 105 25.379 21.660 7.491 1.00 20.27 S -ATOM 800 CE MET A 105 25.369 21.706 5.703 1.00 20.03 C -ATOM 801 N ASN A 106 19.896 24.839 7.735 1.00 14.64 N -ATOM 802 CA ASN A 106 18.557 24.898 7.103 1.00 18.58 C -ATOM 803 C ASN A 106 18.566 25.831 5.892 1.00 18.20 C -ATOM 804 O ASN A 106 17.678 25.748 5.021 1.00 22.14 O -ATOM 805 CB ASN A 106 17.420 25.150 8.084 1.00 19.18 C -ATOM 806 CG ASN A 106 17.207 23.938 8.967 1.00 19.21 C -ATOM 807 OD1 ASN A 106 16.836 22.867 8.443 1.00 24.65 O -ATOM 808 ND2 ASN A 106 17.542 24.047 10.255 1.00 25.28 N -ATOM 809 N ALA A 107 19.617 26.647 5.800 1.00 18.54 N -ATOM 810 CA ALA A 107 19.824 27.514 4.634 1.00 18.74 C -ATOM 811 C ALA A 107 20.007 26.744 3.329 1.00 16.80 C -ATOM 812 O ALA A 107 19.734 27.292 2.260 1.00 20.63 O -ATOM 813 CB ALA A 107 21.060 28.374 4.877 1.00 19.47 C -ATOM 814 N TRP A 108 20.371 25.465 3.434 1.00 16.46 N -ATOM 815 CA TRP A 108 20.532 24.624 2.241 1.00 14.68 C -ATOM 816 C TRP A 108 19.317 23.688 2.110 1.00 17.55 C -ATOM 817 O TRP A 108 19.240 22.816 2.993 1.00 20.05 O -ATOM 818 CB TRP A 108 21.840 23.826 2.338 1.00 16.18 C -ATOM 819 CG TRP A 108 23.000 24.736 2.026 1.00 15.50 C -ATOM 820 CD1 TRP A 108 23.360 25.234 0.803 1.00 15.45 C -ATOM 821 CD2 TRP A 108 23.798 25.437 2.991 1.00 15.57 C -ATOM 822 NE1 TRP A 108 24.414 26.102 0.952 1.00 17.40 N -ATOM 823 CE2 TRP A 108 24.711 26.237 2.272 1.00 15.78 C -ATOM 824 CE3 TRP A 108 23.833 25.426 4.379 1.00 12.79 C -ATOM 825 CZ2 TRP A 108 25.682 26.985 2.917 1.00 15.77 C -ATOM 826 CZ3 TRP A 108 24.773 26.200 5.033 1.00 16.28 C -ATOM 827 CH2 TRP A 108 25.691 26.960 4.298 1.00 16.65 C -ATOM 828 N VAL A 109 18.487 23.925 1.101 1.00 15.35 N -ATOM 829 CA VAL A 109 17.265 23.096 1.025 1.00 19.96 C -ATOM 830 C VAL A 109 17.573 21.611 0.884 1.00 17.16 C -ATOM 831 O VAL A 109 16.923 20.811 1.587 1.00 20.77 O -ATOM 832 CB VAL A 109 16.146 23.660 0.145 1.00 21.94 C -ATOM 833 CG1 VAL A 109 16.607 23.905 -1.285 1.00 27.84 C -ATOM 834 CG2 VAL A 109 14.901 22.783 0.136 1.00 21.22 C -ATOM 835 N ALA A 110 18.562 21.308 0.075 1.00 20.97 N -ATOM 836 CA ALA A 110 18.972 19.935 -0.237 1.00 18.78 C -ATOM 837 C ALA A 110 19.502 19.244 1.006 1.00 18.30 C -ATOM 838 O ALA A 110 19.197 18.046 1.174 1.00 18.47 O -ATOM 839 CB ALA A 110 19.857 19.777 -1.455 1.00 20.83 C -ATOM 840 N TRP A 111 20.121 19.983 1.892 1.00 16.62 N -ATOM 841 CA TRP A 111 20.551 19.500 3.202 1.00 15.74 C -ATOM 842 C TRP A 111 19.343 19.085 4.046 1.00 19.12 C -ATOM 843 O TRP A 111 19.284 17.986 4.643 1.00 16.20 O -ATOM 844 CB TRP A 111 21.486 20.451 3.925 1.00 14.63 C -ATOM 845 CG TRP A 111 21.858 19.904 5.252 1.00 14.87 C -ATOM 846 CD1 TRP A 111 22.856 18.975 5.486 1.00 18.11 C -ATOM 847 CD2 TRP A 111 21.199 20.093 6.504 1.00 16.63 C -ATOM 848 NE1 TRP A 111 22.848 18.592 6.808 1.00 17.16 N -ATOM 849 CE2 TRP A 111 21.798 19.221 7.435 1.00 16.77 C -ATOM 850 CE3 TRP A 111 20.182 20.959 6.908 1.00 15.16 C -ATOM 851 CZ2 TRP A 111 21.492 19.284 8.784 1.00 17.69 C -ATOM 852 CZ3 TRP A 111 19.818 20.954 8.240 1.00 16.88 C -ATOM 853 CH2 TRP A 111 20.443 20.110 9.162 1.00 19.73 C -ATOM 854 N ARG A 112 18.438 20.038 4.228 1.00 17.47 N -ATOM 855 CA ARG A 112 17.185 19.830 4.955 1.00 19.60 C -ATOM 856 C ARG A 112 16.472 18.593 4.391 1.00 17.68 C -ATOM 857 O ARG A 112 16.000 17.792 5.220 1.00 22.77 O -ATOM 858 CB ARG A 112 16.214 20.990 4.944 1.00 17.57 C -ATOM 859 CG ARG A 112 16.592 22.438 5.091 1.00 25.27 C -ATOM 860 CD ARG A 112 15.368 23.296 5.135 1.00 21.23 C -ATOM 861 NE ARG A 112 14.776 23.555 3.836 1.00 28.06 N -ATOM 862 CZ ARG A 112 14.785 24.695 3.143 1.00 27.89 C -ATOM 863 NH1 ARG A 112 15.596 25.721 3.383 1.00 30.12 N -ATOM 864 NH2 ARG A 112 13.717 25.008 2.398 1.00 30.39 N -ATOM 865 N ASN A 113 16.307 18.521 3.074 1.00 19.43 N -ATOM 866 CA ASN A 113 15.464 17.463 2.491 1.00 20.16 C -ATOM 867 C ASN A 113 16.111 16.083 2.586 1.00 21.26 C -ATOM 868 O ASN A 113 15.454 15.054 2.808 1.00 24.90 O -ATOM 869 CB ASN A 113 14.966 17.779 1.085 1.00 20.43 C -ATOM 870 CG ASN A 113 14.003 18.961 1.018 1.00 16.63 C -ATOM 871 OD1 ASN A 113 13.454 19.344 2.059 1.00 25.68 O -ATOM 872 ND2 ASN A 113 13.840 19.555 -0.159 1.00 22.00 N -ATOM 873 N ARG A 114 17.401 16.041 2.355 1.00 19.72 N -ATOM 874 CA ARG A 114 18.156 14.836 2.042 1.00 21.43 C -ATOM 875 C ARG A 114 19.258 14.440 2.991 1.00 22.71 C -ATOM 876 O ARG A 114 19.505 13.217 3.097 1.00 24.85 O -ATOM 877 CB ARG A 114 18.622 14.910 0.576 1.00 21.05 C -ATOM 878 CG ARG A 114 17.395 14.614 -0.300 1.00 26.59 C -ATOM 879 CD ARG A 114 17.729 14.399 -1.731 1.00 26.92 C -ATOM 880 NE ARG A 114 18.153 15.677 -2.301 1.00 33.46 N -ATOM 881 CZ ARG A 114 17.826 16.080 -3.535 1.00 32.00 C -ATOM 882 NH1 ARG A 114 17.378 15.225 -4.456 1.00 36.02 N -ATOM 883 NH2 ARG A 114 17.735 17.388 -3.796 1.00 36.05 N -ATOM 884 N CYS A 115 19.743 15.372 3.773 1.00 17.56 N -ATOM 885 CA CYS A 115 20.843 15.041 4.708 1.00 15.08 C -ATOM 886 C CYS A 115 20.448 14.933 6.159 1.00 16.64 C -ATOM 887 O CYS A 115 20.972 14.116 6.940 1.00 21.71 O -ATOM 888 CB CYS A 115 21.991 16.018 4.426 1.00 15.21 C -ATOM 889 SG CYS A 115 22.563 16.009 2.739 1.00 19.35 S -ATOM 890 N LYS A 116 19.714 15.918 6.619 1.00 18.76 N -ATOM 891 CA LYS A 116 19.332 16.085 8.025 1.00 19.14 C -ATOM 892 C LYS A 116 18.634 14.821 8.518 1.00 21.91 C -ATOM 893 O LYS A 116 17.819 14.234 7.785 1.00 24.78 O -ATOM 894 CB LYS A 116 18.492 17.363 8.126 1.00 21.01 C -ATOM 895 CG LYS A 116 17.930 17.512 9.547 1.00 21.28 C -ATOM 896 CD LYS A 116 16.745 18.481 9.554 1.00 25.86 C -ATOM 897 CE LYS A 116 16.658 19.147 10.918 1.00 25.58 C -ATOM 898 NZ LYS A 116 15.454 20.010 11.047 1.00 34.69 N -ATOM 899 N GLY A 117 19.152 14.318 9.635 1.00 26.39 N -ATOM 900 CA GLY A 117 18.558 13.126 10.267 1.00 29.06 C -ATOM 901 C GLY A 117 19.018 11.781 9.733 1.00 28.29 C -ATOM 902 O GLY A 117 18.499 10.733 10.164 1.00 31.90 O -ATOM 903 N THR A 118 19.892 11.802 8.740 1.00 26.88 N -ATOM 904 CA THR A 118 20.473 10.578 8.171 1.00 22.31 C -ATOM 905 C THR A 118 21.868 10.375 8.761 1.00 21.43 C -ATOM 906 O THR A 118 22.321 11.119 9.650 1.00 22.31 O -ATOM 907 CB THR A 118 20.440 10.571 6.598 1.00 18.59 C -ATOM 908 OG1 THR A 118 21.560 11.404 6.161 1.00 22.71 O -ATOM 909 CG2 THR A 118 19.095 11.104 6.074 1.00 21.13 C -ATOM 910 N ASP A 119 22.392 9.213 8.431 1.00 21.20 N -ATOM 911 CA ASP A 119 23.768 8.830 8.756 1.00 22.61 C -ATOM 912 C ASP A 119 24.713 9.543 7.779 1.00 20.13 C -ATOM 913 O ASP A 119 25.178 8.950 6.780 1.00 20.57 O -ATOM 914 CB ASP A 119 23.934 7.313 8.738 1.00 21.00 C -ATOM 915 CG ASP A 119 25.347 6.900 9.121 1.00 25.32 C -ATOM 916 OD1 ASP A 119 26.051 7.633 9.830 1.00 27.93 O -ATOM 917 OD2 ASP A 119 25.715 5.746 8.804 1.00 27.31 O -ATOM 918 N VAL A 120 24.988 10.793 8.094 1.00 23.41 N -ATOM 919 CA VAL A 120 25.886 11.637 7.306 1.00 20.10 C -ATOM 920 C VAL A 120 27.342 11.199 7.304 1.00 18.51 C -ATOM 921 O VAL A 120 28.099 11.604 6.406 1.00 19.95 O -ATOM 922 CB VAL A 120 25.721 13.134 7.630 1.00 19.91 C -ATOM 923 CG1 VAL A 120 24.356 13.655 7.183 1.00 23.59 C -ATOM 924 CG2 VAL A 120 26.088 13.478 9.055 1.00 20.79 C -ATOM 925 N GLN A 121 27.701 10.430 8.306 1.00 21.83 N -ATOM 926 CA GLN A 121 29.021 9.783 8.389 1.00 21.12 C -ATOM 927 C GLN A 121 29.317 8.861 7.207 1.00 20.78 C -ATOM 928 O GLN A 121 30.480 8.669 6.820 1.00 19.66 O -ATOM 929 CB GLN A 121 29.088 9.048 9.728 1.00 24.21 C -ATOM 930 CG GLN A 121 30.530 8.965 10.167 1.00 26.13 C -ATOM 931 CD GLN A 121 30.615 8.877 11.674 1.00 26.94 C -ATOM 932 OE1 GLN A 121 31.368 9.632 12.283 1.00 31.43 O -ATOM 933 NE2 GLN A 121 29.884 7.871 12.151 1.00 28.26 N -ATOM 934 N ALA A 122 28.300 8.271 6.576 1.00 17.62 N -ATOM 935 CA ALA A 122 28.390 7.548 5.311 1.00 19.46 C -ATOM 936 C ALA A 122 29.186 8.290 4.227 1.00 17.98 C -ATOM 937 O ALA A 122 30.031 7.710 3.523 1.00 21.35 O -ATOM 938 CB ALA A 122 26.999 7.244 4.783 1.00 18.29 C -ATOM 939 N TRP A 123 29.021 9.616 4.240 1.00 18.07 N -ATOM 940 CA TRP A 123 29.703 10.502 3.283 1.00 16.76 C -ATOM 941 C TRP A 123 31.218 10.581 3.392 1.00 16.76 C -ATOM 942 O TRP A 123 31.905 10.942 2.412 1.00 20.08 O -ATOM 943 CB TRP A 123 29.027 11.872 3.347 1.00 19.49 C -ATOM 944 CG TRP A 123 27.621 11.735 2.850 1.00 17.43 C -ATOM 945 CD1 TRP A 123 26.485 11.608 3.588 1.00 19.42 C -ATOM 946 CD2 TRP A 123 27.241 11.547 1.481 1.00 17.47 C -ATOM 947 NE1 TRP A 123 25.405 11.458 2.774 1.00 18.86 N -ATOM 948 CE2 TRP A 123 25.827 11.391 1.479 1.00 17.28 C -ATOM 949 CE3 TRP A 123 27.947 11.468 0.283 1.00 20.03 C -ATOM 950 CZ2 TRP A 123 25.111 11.184 0.311 1.00 18.33 C -ATOM 951 CZ3 TRP A 123 27.222 11.329 -0.886 1.00 20.85 C -ATOM 952 CH2 TRP A 123 25.835 11.127 -0.869 1.00 20.45 C -ATOM 953 N ILE A 124 31.741 10.269 4.554 1.00 14.19 N -ATOM 954 CA ILE A 124 33.186 10.292 4.801 1.00 16.82 C -ATOM 955 C ILE A 124 33.863 8.955 5.024 1.00 18.45 C -ATOM 956 O ILE A 124 35.100 8.892 5.134 1.00 21.02 O -ATOM 957 CB ILE A 124 33.504 11.403 5.863 1.00 17.69 C -ATOM 958 CG1 ILE A 124 32.956 10.984 7.234 1.00 18.86 C -ATOM 959 CG2 ILE A 124 33.024 12.804 5.387 1.00 21.01 C -ATOM 960 CD1 ILE A 124 33.729 11.437 8.488 1.00 22.81 C -ATOM 961 N ARG A 125 33.080 7.898 5.131 1.00 21.05 N -ATOM 962 CA ARG A 125 33.594 6.534 5.320 1.00 19.12 C -ATOM 963 C ARG A 125 34.311 6.113 4.036 1.00 17.52 C -ATOM 964 O ARG A 125 33.843 6.337 2.906 1.00 23.44 O -ATOM 965 CB ARG A 125 32.476 5.551 5.650 1.00 19.54 C -ATOM 966 CG ARG A 125 32.117 5.596 7.145 1.00 22.40 C -ATOM 967 CD ARG A 125 31.277 4.392 7.482 1.00 24.05 C -ATOM 968 NE ARG A 125 30.282 4.754 8.466 1.00 28.08 N -ATOM 969 CZ ARG A 125 28.984 4.993 8.331 1.00 23.40 C -ATOM 970 NH1 ARG A 125 28.334 4.690 7.207 1.00 23.69 N -ATOM 971 NH2 ARG A 125 28.392 5.549 9.392 1.00 23.77 N -ATOM 972 N GLY A 126 35.497 5.568 4.243 1.00 18.80 N -ATOM 973 CA GLY A 126 36.291 5.058 3.102 1.00 21.28 C -ATOM 974 C GLY A 126 37.334 6.066 2.658 1.00 22.50 C -ATOM 975 O GLY A 126 38.220 5.729 1.855 1.00 23.59 O -ATOM 976 N CYS A 127 37.335 7.221 3.297 1.00 19.05 N -ATOM 977 CA CYS A 127 38.234 8.333 2.961 1.00 19.13 C -ATOM 978 C CYS A 127 39.422 8.382 3.925 1.00 22.50 C -ATOM 979 O CYS A 127 39.206 8.267 5.138 1.00 21.64 O -ATOM 980 CB CYS A 127 37.453 9.628 2.990 1.00 18.75 C -ATOM 981 SG CYS A 127 36.010 9.816 1.936 1.00 19.93 S -ATOM 982 N ARG A 128 40.586 8.695 3.393 1.00 23.60 N -ATOM 983 CA ARG A 128 41.774 8.960 4.217 1.00 28.29 C -ATOM 984 C ARG A 128 41.820 10.438 4.578 1.00 25.64 C -ATOM 985 O ARG A 128 41.976 11.291 3.694 1.00 30.98 O -ATOM 986 CB ARG A 128 43.047 8.304 3.707 1.00 30.82 C -ATOM 987 CG ARG A 128 43.231 6.886 4.280 1.00 34.25 C -ATOM 988 CD ARG A 128 43.833 6.911 5.651 1.00 33.59 C -ATOM 989 NE ARG A 128 45.246 7.263 5.636 1.00 37.63 N -ATOM 990 CZ ARG A 128 45.862 8.258 6.281 1.00 38.37 C -ATOM 991 NH1 ARG A 128 45.241 9.069 7.151 1.00 38.97 N -ATOM 992 NH2 ARG A 128 47.134 8.554 5.973 1.00 40.22 N -ATOM 993 N LEU A 129 41.289 10.715 5.771 1.00 26.05 N -ATOM 994 CA LEU A 129 41.094 12.084 6.273 1.00 26.89 C -ATOM 995 C LEU A 129 42.119 12.382 7.370 1.00 29.58 C -ATOM 996 O LEU A 129 41.730 12.276 8.559 1.00 33.54 O -ATOM 997 CB LEU A 129 39.635 12.335 6.646 1.00 26.31 C -ATOM 998 CG LEU A 129 38.689 12.917 5.620 1.00 23.49 C -ATOM 999 CD1 LEU A 129 39.112 12.657 4.191 1.00 26.43 C -ATOM 1000 CD2 LEU A 129 37.310 12.325 5.886 1.00 25.15 C -ATOM 1001 OXT LEU A 129 43.232 12.675 6.905 1.00 34.20 O -TER 1002 LEU A 129 -HETATM 1003 O HOH A 130 23.434 40.063 -6.661 1.00 19.48 O -HETATM 1004 O HOH A 131 31.994 26.416 -6.047 0.90 22.43 O -HETATM 1005 O HOH A 132 30.250 13.337 9.787 0.98 20.93 O -HETATM 1006 O HOH A 133 22.384 42.331 -8.165 0.90 21.85 O -HETATM 1007 O HOH A 134 29.239 27.621 -3.670 1.00 17.47 O -HETATM 1008 O HOH A 135 29.464 37.761 -10.492 0.98 20.05 O -HETATM 1009 O HOH A 136 20.807 36.305 -11.082 1.00 18.47 O -HETATM 1010 O HOH A 137 41.318 17.849 -1.378 0.98 20.99 O -HETATM 1011 O HOH A 138 34.697 29.056 -4.039 0.89 22.31 O -HETATM 1012 O HOH A 139 26.871 17.298 13.496 1.00 20.31 O -HETATM 1013 O HOH A 140 32.131 11.050 -5.817 0.97 21.39 O -HETATM 1014 O HOH A 141 23.468 40.040 -2.372 0.91 23.40 O -HETATM 1015 O HOH A 142 21.390 45.524 -11.035 0.96 20.63 O -HETATM 1016 O HOH A 143 34.490 26.578 -5.741 0.75 22.11 O -HETATM 1017 O HOH A 144 16.422 34.139 -3.527 0.91 20.71 O -HETATM 1018 O HOH A 145 21.374 29.926 8.946 0.83 24.21 O -HETATM 1019 O HOH A 146 41.048 12.539 -0.011 0.70 22.71 O -HETATM 1020 O HOH A 147 32.794 35.686 2.558 0.78 20.71 O -HETATM 1021 O HOH A 148 49.648 8.964 6.343 0.83 21.93 O -HETATM 1022 O HOH A 149 14.452 34.901 -13.339 0.69 23.89 O -HETATM 1023 O HOH A 150 22.930 10.839 4.044 0.92 22.02 O -HETATM 1024 O HOH A 151 16.012 18.490 -2.200 0.85 24.37 O -HETATM 1025 O HOH A 152 12.130 21.587 3.044 0.78 24.35 O -HETATM 1026 O HOH A 153 15.684 38.922 -5.813 0.76 24.50 O -HETATM 1027 O HOH A 154 10.652 24.228 3.428 0.80 21.12 O -HETATM 1028 O HOH A 155 44.070 17.975 2.852 0.80 21.64 O -HETATM 1029 O HOH A 156 32.029 13.080 -8.110 0.85 20.63 O -HETATM 1030 O HOH A 157 36.425 19.613 15.174 0.56 23.44 O -HETATM 1031 O HOH A 158 37.941 30.505 -3.686 0.79 21.54 O -HETATM 1032 O HOH A 159 30.710 42.741 -6.289 0.72 22.79 O -HETATM 1033 O HOH A 160 23.922 44.367 -7.653 0.62 22.78 O -HETATM 1034 O HOH A 161 33.829 34.252 0.626 0.73 20.81 O -HETATM 1035 O HOH A 162 29.613 40.730 -9.602 0.78 22.12 O -HETATM 1036 O HOH A 163 23.563 7.995 4.406 0.58 22.93 O -HETATM 1037 O HOH A 164 31.511 42.362 -4.183 0.73 22.01 O -HETATM 1038 O HOH A 165 21.882 29.536 -15.013 0.81 22.04 O -HETATM 1039 O HOH A 166 37.763 20.913 9.782 0.86 21.57 O -HETATM 1040 O HOH A 167 42.338 17.481 5.165 0.65 22.17 O -HETATM 1041 O HOH A 168 23.344 39.739 -4.358 0.72 21.56 O -HETATM 1042 O HOH A 169 22.984 29.224 13.124 0.75 22.56 O -HETATM 1043 O HOH A 170 30.778 7.794 -3.514 0.65 21.58 O -HETATM 1044 O HOH A 171 42.965 14.657 4.991 0.63 23.91 O -HETATM 1045 O HOH A 172 36.927 17.948 -13.093 0.62 23.36 O -HETATM 1046 O HOH A 173 35.412 25.852 -11.575 0.58 23.42 O -HETATM 1047 O HOH A 174 37.428 32.540 -5.787 0.62 21.98 O -HETATM 1048 O HOH A 175 37.317 8.592 7.456 0.64 22.92 O -HETATM 1049 O HOH A 176 9.314 36.705 -11.546 0.69 23.77 O -HETATM 1050 O HOH A 177 39.972 23.760 -2.655 0.86 18.96 O -HETATM 1051 O HOH A 178 22.128 30.274 -0.543 0.76 18.78 O -HETATM 1052 O HOH A 179 22.244 15.813 10.000 0.68 19.66 O -HETATM 1053 O HOH A 180 40.729 9.223 0.292 0.64 20.15 O -HETATM 1054 O HOH A 181 12.500 15.267 4.097 0.56 20.12 O -HETATM 1055 O HOH A 182 20.372 28.618 -2.353 0.64 20.17 O -HETATM 1056 O HOH A 183 22.793 15.462 -6.673 0.63 20.60 O -HETATM 1057 O HOH A 184 23.138 31.809 15.121 0.55 20.90 O -HETATM 1058 O HOH A 185 22.671 38.691 8.245 0.48 21.16 O -HETATM 1059 O HOH A 186 33.966 33.112 6.837 0.59 19.45 O -HETATM 1060 O HOH A 187 19.572 25.423 -1.420 0.53 19.94 O -HETATM 1061 O HOH A 188 14.790 15.672 7.259 0.52 21.22 O -HETATM 1062 O HOH A 189 19.112 28.022 -14.647 0.49 19.83 O -HETATM 1063 O HOH A 190 17.302 39.059 -12.453 0.52 20.14 O -HETATM 1064 O HOH A 191 16.198 14.502 5.577 0.46 20.78 O -HETATM 1065 O HOH A 192 17.345 46.346 -7.080 0.50 18.13 O -HETATM 1066 O HOH A 193 14.992 31.300 -4.242 0.46 17.90 O -HETATM 1067 O HOH A 194 28.196 44.775 -3.148 0.44 18.15 O -HETATM 1068 O HOH A 195 29.479 13.863 -9.107 0.44 18.30 O -HETATM 1069 O HOH A 196 23.613 44.811 2.608 0.45 17.66 O -HETATM 1070 O HOH A 197 40.572 22.184 -6.358 0.42 18.06 O -HETATM 1071 O HOH A 198 12.475 31.860 -6.226 0.47 17.85 O -HETATM 1072 O HOH A 199 16.684 13.594 -5.832 0.31 18.51 O -HETATM 1073 O HOH A 200 27.534 38.059 -12.862 0.48 18.19 O -HETATM 1074 O HOH A 201 25.892 35.973 11.563 0.46 18.15 O -HETATM 1075 O HOH A 202 24.790 25.182 16.063 0.46 17.64 O -HETATM 1076 O HOH A 203 12.580 21.214 5.006 0.51 17.97 O -HETATM 1077 O HOH A 204 19.687 23.750 -4.851 0.37 18.08 O -HETATM 1078 O HOH A 205 27.098 35.956 -12.358 0.39 18.71 O -HETATM 1079 O HOH A 206 37.255 9.634 10.002 0.46 18.39 O -HETATM 1080 O HOH A 207 43.755 23.843 8.038 0.38 17.96 O -CONECT 48 981 -CONECT 238 889 -CONECT 513 630 -CONECT 601 724 -CONECT 630 513 -CONECT 724 601 -CONECT 889 238 -CONECT 981 48 -MASTER 290 0 0 8 2 0 0 6 1079 1 8 10 -END
--- a/test-data/complex.gro Fri May 08 07:37:22 2020 -0400 +++ b/test-data/complex.gro Wed May 20 12:59:41 2020 -0400 @@ -1,2218 +1,116 @@ GROningen MAchine for Chemical Simulation - 2215 - 1LYS N 1 4.434 3.396 2.469 - 1LYS H1 2 4.510 3.450 2.431 - 1LYS H2 3 4.368 3.376 2.397 - 1LYS H3 4 4.390 3.448 2.542 - 1LYS CA 5 4.487 3.269 2.524 - 1LYS HA 6 4.531 3.217 2.451 - 1LYS CB 7 4.585 3.306 2.636 - 1LYS HB1 8 4.661 3.357 2.597 - 1LYS HB2 9 4.537 3.363 2.703 - 1LYS CG 10 4.643 3.187 2.711 - 1LYS HG1 11 4.574 3.151 2.773 - 1LYS HG2 12 4.668 3.116 2.644 - 1LYS CD 13 4.767 3.227 2.790 - 1LYS HD1 14 4.843 3.245 2.727 - 1LYS HD2 15 4.747 3.309 2.843 - 1LYS CE 16 4.804 3.113 2.883 - 1LYS HE1 17 4.739 3.108 2.959 - 1LYS HE2 18 4.804 3.026 2.834 - 1LYS NZ 19 4.940 3.139 2.937 - 1LYS HZ1 20 4.967 3.065 2.999 - 1LYS HZ2 21 5.006 3.144 2.861 - 1LYS HZ3 22 4.940 3.226 2.987 - 1LYS C 23 4.372 3.188 2.583 - 1LYS O 24 4.293 3.243 2.659 - 2VAL N 25 4.372 3.058 2.563 - 2VAL H 26 4.434 3.022 2.493 - 2VAL CA 27 4.288 2.962 2.634 - 2VAL HA 28 4.215 3.014 2.677 - 2VAL CB 29 4.212 2.865 2.544 - 2VAL HB 30 4.284 2.814 2.497 - 2VAL CG1 31 4.123 2.770 2.624 - 2VAL HG11 32 4.075 2.709 2.561 - 2VAL HG12 33 4.180 2.717 2.686 - 2VAL HG13 34 4.056 2.823 2.676 - 2VAL CG2 35 4.127 2.933 2.438 - 2VAL HG21 36 4.081 2.864 2.383 - 2VAL HG22 37 4.060 2.992 2.482 - 2VAL HG23 38 4.186 2.989 2.379 - 2VAL C 39 4.378 2.893 2.738 - 2VAL O 40 4.474 2.823 2.701 - 3PHE N 41 4.347 2.917 2.863 - 3PHE H 42 4.273 2.981 2.883 - 3PHE CA 43 4.417 2.852 2.975 - 3PHE HA 44 4.513 2.859 2.950 - 3PHE CB 45 4.395 2.925 3.108 - 3PHE HB1 46 4.303 2.964 3.109 - 3PHE HB2 47 4.404 2.860 3.183 - 3PHE CG 48 4.492 3.036 3.129 - 3PHE CD1 49 4.465 3.167 3.087 - 3PHE HD1 50 4.379 3.187 3.040 - 3PHE CD2 51 4.598 3.018 3.220 - 3PHE HD2 52 4.611 2.928 3.262 - 3PHE CE1 53 4.556 3.270 3.110 - 3PHE HE1 54 4.546 3.357 3.063 - 3PHE CE2 55 4.685 3.121 3.251 - 3PHE HE2 56 4.764 3.104 3.310 - 3PHE CZ 57 4.662 3.249 3.200 - 3PHE HZ 58 4.720 3.326 3.228 - 3PHE C 59 4.372 2.706 2.990 - 3PHE O 60 4.250 2.678 2.981 - 4GLY N 61 4.470 2.626 3.034 - 4GLY H 62 4.565 2.657 3.035 - 4GLY CA 63 4.435 2.490 3.080 - 4GLY HA1 64 4.360 2.454 3.024 - 4GLY HA2 65 4.514 2.430 3.073 - 4GLY C 66 4.390 2.504 3.225 - 4GLY O 67 4.428 2.602 3.289 - 5ARG N 68 4.303 2.416 3.270 - 5ARG H 69 4.269 2.346 3.207 - 5ARG CA 70 4.254 2.416 3.408 - 5ARG HA 71 4.196 2.496 3.415 - 5ARG CB 72 4.174 2.288 3.434 - 5ARG HB1 73 4.098 2.284 3.370 - 5ARG HB2 74 4.234 2.209 3.420 - 5ARG CG 75 4.119 2.282 3.575 - 5ARG HG1 76 4.195 2.279 3.640 - 5ARG HG2 77 4.063 2.363 3.592 - 5ARG CD 78 4.036 2.162 3.595 - 5ARG HD1 79 4.002 2.161 3.689 - 5ARG HD2 80 3.958 2.167 3.532 - 5ARG NE 81 4.104 2.037 3.571 - 5ARG HE 82 4.100 2.002 3.478 - 5ARG CZ 83 4.171 1.963 3.657 - 5ARG NH1 84 4.182 1.995 3.786 - 5ARG HH11 85 4.137 2.078 3.820 - 5ARG HH12 86 4.234 1.937 3.848 - 5ARG NH2 87 4.223 1.846 3.614 - 5ARG HH21 88 4.209 1.817 3.520 - 5ARG HH22 89 4.274 1.788 3.677 - 5ARG C 90 4.365 2.435 3.511 - 5ARG O 91 4.365 2.527 3.597 - 6CYS N 92 4.465 2.347 3.506 - 6CYS H 93 4.465 2.278 3.434 - 6CYS CA 94 4.576 2.349 3.602 - 6CYS HA 95 4.529 2.364 3.689 - 6CYS CB 96 4.647 2.215 3.605 - 6CYS HB1 97 4.668 2.196 3.509 - 6CYS HB2 98 4.732 2.234 3.654 - 6CYS SG 99 4.552 2.082 3.681 - 6CYS C 100 4.673 2.467 3.589 - 6CYS O 101 4.713 2.523 3.693 - 7GLU N 102 4.684 2.510 3.465 - 7GLU H 103 4.638 2.462 3.391 - 7GLU CA 104 4.766 2.631 3.436 - 7GLU HA 105 4.858 2.617 3.474 - 7GLU CB 106 4.776 2.647 3.285 - 7GLU HB1 107 4.821 2.564 3.250 - 7GLU HB2 108 4.683 2.651 3.250 - 7GLU CG 109 4.852 2.767 3.229 - 7GLU HG1 110 4.811 2.849 3.268 - 7GLU HG2 111 4.947 2.760 3.260 - 7GLU CD 112 4.856 2.786 3.080 - 7GLU OE1 113 4.765 2.726 3.018 - 7GLU OE2 114 4.940 2.857 3.029 - 7GLU C 115 4.703 2.755 3.501 - 7GLU O 116 4.772 2.835 3.566 - 8LEU N 117 4.572 2.767 3.485 - 8LEU H 118 4.524 2.697 3.432 - 8LEU CA 119 4.494 2.878 3.542 - 8LEU HA 120 4.538 2.963 3.511 - 8LEU CB 121 4.351 2.879 3.486 - 8LEU HB1 122 4.355 2.884 3.386 - 8LEU HB2 123 4.304 2.795 3.514 - 8LEU CG 124 4.270 2.997 3.536 - 8LEU HG 125 4.276 3.004 3.636 - 8LEU CD1 126 4.328 3.128 3.483 - 8LEU HD11 127 4.274 3.205 3.517 - 8LEU HD12 128 4.422 3.137 3.514 - 8LEU HD13 129 4.325 3.127 3.383 - 8LEU CD2 130 4.123 2.976 3.507 - 8LEU HD21 131 4.070 3.055 3.541 - 8LEU HD22 132 4.109 2.967 3.409 - 8LEU HD23 133 4.091 2.893 3.553 - 8LEU C 134 4.503 2.875 3.694 - 8LEU O 135 4.514 2.979 3.759 - 9ALA N 136 4.473 2.760 3.750 - 9ALA H 137 4.444 2.684 3.691 - 9ALA CA 138 4.482 2.738 3.895 - 9ALA HA 139 4.406 2.788 3.936 - 9ALA CB 140 4.464 2.591 3.929 - 9ALA HB1 141 4.470 2.578 4.028 - 9ALA HB2 142 4.374 2.560 3.897 - 9ALA HB3 143 4.535 2.537 3.885 - 9ALA C 144 4.612 2.793 3.951 - 9ALA O 145 4.613 2.860 4.057 - 10ALA N 146 4.725 2.760 3.887 - 10ALA H 147 4.718 2.701 3.807 - 10ALA CA 148 4.859 2.805 3.929 - 10ALA HA 149 4.867 2.781 4.025 - 10ALA CB 150 4.969 2.733 3.851 - 10ALA HB1 151 5.058 2.765 3.882 - 10ALA HB2 152 4.962 2.634 3.868 - 10ALA HB3 153 4.958 2.751 3.753 - 10ALA C 154 4.872 2.956 3.913 - 10ALA O 155 4.917 3.012 4.014 - 11ALA N 156 4.821 3.014 3.806 - 11ALA H 157 4.779 2.957 3.734 - 11ALA CA 158 4.824 3.160 3.789 - 11ALA HA 159 4.921 3.185 3.800 - 11ALA CB 160 4.785 3.204 3.649 - 11ALA HB1 161 4.789 3.304 3.643 - 11ALA HB2 162 4.848 3.164 3.583 - 11ALA HB3 163 4.692 3.173 3.630 - 11ALA C 164 4.747 3.232 3.899 - 11ALA O 165 4.793 3.328 3.962 - 12MET N 166 4.627 3.183 3.926 - 12MET H 167 4.595 3.104 3.874 - 12MET CA 168 4.538 3.240 4.028 - 12MET HA 169 4.532 3.337 4.006 - 12MET CB 170 4.397 3.183 4.019 - 12MET HB1 171 4.402 3.083 4.015 - 12MET HB2 172 4.344 3.212 4.098 - 12MET CG 173 4.330 3.234 3.894 - 12MET HG1 174 4.330 3.334 3.900 - 12MET HG2 175 4.388 3.206 3.817 - 12MET SD 176 4.161 3.161 3.890 - 12MET CE 177 4.077 3.276 3.781 - 12MET HE1 178 3.982 3.247 3.770 - 12MET HE2 179 4.080 3.367 3.820 - 12MET HE3 180 4.122 3.276 3.692 - 12MET C 181 4.597 3.234 4.168 - 12MET O 182 4.589 3.326 4.251 - 13LYS N 183 4.667 3.125 4.198 - 13LYS H 184 4.672 3.053 4.129 - 13LYS CA 185 4.737 3.101 4.325 - 13LYS HA 186 4.673 3.108 4.402 - 13LYS CB 187 4.791 2.957 4.324 - 13LYS HB1 188 4.714 2.894 4.317 - 13LYS HB2 189 4.850 2.947 4.244 - 13LYS CG 190 4.872 2.917 4.447 - 13LYS HG1 191 4.949 2.861 4.417 - 13LYS HG2 192 4.907 3.001 4.490 - 13LYS CD 193 4.795 2.840 4.550 - 13LYS HD1 194 4.820 2.873 4.641 - 13LYS HD2 195 4.697 2.853 4.535 - 13LYS CE 196 4.827 2.693 4.542 - 13LYS HE1 197 4.866 2.672 4.452 - 13LYS HE2 198 4.894 2.669 4.613 - 13LYS NZ 199 4.706 2.608 4.562 - 13LYS HZ1 200 4.731 2.512 4.555 - 13LYS HZ2 201 4.666 2.627 4.652 - 13LYS HZ3 202 4.638 2.630 4.491 - 13LYS C 203 4.844 3.209 4.340 - 13LYS O 204 4.849 3.276 4.445 - 14ARG N 205 4.925 3.225 4.236 - 14ARG H 206 4.909 3.171 4.153 - 14ARG CA 207 5.037 3.320 4.238 - 14ARG HA 208 5.087 3.297 4.322 - 14ARG CB 209 5.137 3.297 4.127 - 14ARG HB1 210 5.226 3.324 4.162 - 14ARG HB2 211 5.137 3.199 4.107 - 14ARG CG 212 5.115 3.370 3.996 - 14ARG HG1 213 5.043 3.324 3.944 - 14ARG HG2 214 5.088 3.464 4.014 - 14ARG CD 215 5.242 3.369 3.916 - 14ARG HD1 216 5.234 3.431 3.838 - 14ARG HD2 217 5.319 3.399 3.973 - 14ARG NE 218 5.267 3.233 3.868 - 14ARG HE 219 5.328 3.173 3.920 - 14ARG CZ 220 5.208 3.188 3.756 - 14ARG NH1 221 5.167 3.281 3.669 - 14ARG HH11 222 5.182 3.378 3.689 - 14ARG HH12 223 5.123 3.253 3.584 - 14ARG NH2 224 5.193 3.058 3.736 - 14ARG HH21 225 5.226 2.992 3.804 - 14ARG HH22 226 5.149 3.025 3.652 - 14ARG C 227 4.991 3.464 4.255 - 14ARG O 228 5.054 3.545 4.325 - 15HIS N 229 4.866 3.487 4.213 - 15HIS H 230 4.812 3.411 4.177 - 15HIS CA 231 4.806 3.621 4.220 - 15HIS HA 232 4.886 3.681 4.221 - 15HIS CB 233 4.720 3.654 4.095 - 15HIS HB1 234 4.671 3.572 4.065 - 15HIS HB2 235 4.655 3.726 4.117 - 15HIS CG 236 4.806 3.701 3.984 - 15HIS ND1 237 4.844 3.626 3.876 - 15HIS CD2 238 4.872 3.819 3.966 - 15HIS HD2 239 4.864 3.901 4.023 - 15HIS CE1 240 4.919 3.693 3.793 - 15HIS HE1 241 4.947 3.666 3.701 - 15HIS NE2 242 4.950 3.804 3.856 - 15HIS HE2 243 5.022 3.868 3.827 - 15HIS C 244 4.729 3.648 4.348 - 15HIS O 245 4.659 3.750 4.362 - 16GLY N 246 4.728 3.555 4.439 - 16GLY H 247 4.767 3.467 4.413 - 16GLY CA 248 4.674 3.564 4.574 - 16GLY HA1 249 4.723 3.496 4.629 - 16GLY HA2 250 4.697 3.656 4.607 - 16GLY C 251 4.524 3.542 4.588 - 16GLY O 252 4.463 3.602 4.680 - 17LEU N 253 4.464 3.469 4.494 - 17LEU H 254 4.520 3.432 4.420 - 17LEU CA 255 4.322 3.442 4.497 - 17LEU HA 256 4.284 3.526 4.536 - 17LEU CB 257 4.263 3.427 4.357 - 17LEU HB1 258 4.323 3.366 4.306 - 17LEU HB2 259 4.173 3.384 4.367 - 17LEU CG 260 4.243 3.551 4.273 - 17LEU HG 261 4.331 3.598 4.265 - 17LEU CD1 262 4.191 3.504 4.137 - 17LEU HD11 263 4.177 3.583 4.078 - 17LEU HD12 264 4.258 3.443 4.096 - 17LEU HD13 265 4.105 3.455 4.150 - 17LEU CD2 266 4.154 3.657 4.335 - 17LEU HD21 267 4.146 3.735 4.273 - 17LEU HD22 268 4.063 3.618 4.351 - 17LEU HD23 269 4.193 3.687 4.422 - 17LEU C 270 4.283 3.330 4.594 - 17LEU O 271 4.162 3.321 4.622 - 18ASP N 272 4.376 3.243 4.628 - 18ASP H 273 4.469 3.253 4.590 - 18ASP CA 274 4.347 3.134 4.720 - 18ASP HA 275 4.270 3.090 4.674 - 18ASP CB 276 4.454 3.025 4.727 - 18ASP HB1 277 4.481 3.000 4.634 - 18ASP HB2 278 4.533 3.060 4.777 - 18ASP CG 279 4.400 2.903 4.798 - 18ASP OD1 280 4.279 2.877 4.812 - 18ASP OD2 281 4.490 2.822 4.833 - 18ASP C 282 4.299 3.184 4.857 - 18ASP O 283 4.381 3.240 4.933 - 19ASN N 284 4.173 3.161 4.887 - 19ASN H 285 4.117 3.111 4.822 - 19ASN CA 286 4.110 3.205 5.012 - 19ASN HA 287 4.027 3.151 5.001 - 19ASN CB 288 4.175 3.162 5.144 - 19ASN HB1 289 4.172 3.063 5.148 - 19ASN HB2 290 4.270 3.193 5.142 - 19ASN CG 291 4.114 3.213 5.273 - 19ASN OD1 292 3.995 3.189 5.302 - 19ASN ND2 293 4.183 3.298 5.352 - 19ASN HD21 294 4.274 3.328 5.326 - 19ASN HD22 295 4.142 3.331 5.437 - 19ASN C 296 4.083 3.356 5.017 - 19ASN O 297 4.041 3.402 5.124 - 20TYR N 298 4.095 3.427 4.908 - 20TYR H 299 4.122 3.382 4.822 - 20TYR CA 300 4.069 3.572 4.908 - 20TYR HA 301 4.128 3.612 4.978 - 20TYR CB 302 4.105 3.636 4.774 - 20TYR HB1 303 4.196 3.605 4.747 - 20TYR HB2 304 4.039 3.607 4.705 - 20TYR CG 305 4.104 3.787 4.781 - 20TYR CD1 306 4.212 3.851 4.843 - 20TYR HD1 307 4.285 3.796 4.885 - 20TYR CD2 308 3.996 3.862 4.736 - 20TYR HD2 309 3.916 3.817 4.697 - 20TYR CE1 310 4.219 3.990 4.846 - 20TYR HE1 311 4.302 4.036 4.878 - 20TYR CE2 312 4.000 4.002 4.745 - 20TYR HE2 313 3.925 4.057 4.708 - 20TYR CZ 314 4.108 4.064 4.805 - 20TYR OH 315 4.112 4.199 4.820 - 20TYR HH 316 4.026 4.238 4.786 - 20TYR C 317 3.921 3.596 4.943 - 20TYR O 318 3.827 3.549 4.879 - 21ARG N 319 3.907 3.676 5.047 - 21ARG H 320 3.989 3.710 5.093 - 21ARG CA 321 3.775 3.717 5.099 - 21ARG HA 322 3.795 3.767 5.183 - 21ARG CB 323 3.699 3.819 5.012 - 21ARG HB1 324 3.706 3.789 4.917 - 21ARG HB2 325 3.603 3.818 5.040 - 21ARG CG 326 3.749 3.961 5.021 - 21ARG HG1 327 3.849 3.960 5.017 - 21ARG HG2 328 3.713 4.011 4.941 - 21ARG CD 329 3.709 4.037 5.144 - 21ARG HD1 330 3.645 4.111 5.121 - 21ARG HD2 331 3.667 3.977 5.211 - 21ARG NE 332 3.830 4.094 5.199 - 21ARG HE 333 3.852 4.053 5.288 - 21ARG CZ 334 3.920 4.185 5.165 - 21ARG NH1 335 4.048 4.148 5.152 - 21ARG HH11 336 4.074 4.052 5.168 - 21ARG HH12 337 4.118 4.215 5.126 - 21ARG NH2 338 3.892 4.306 5.116 - 21ARG HH21 339 3.797 4.334 5.104 - 21ARG HH22 340 3.966 4.368 5.093 - 21ARG C 341 3.694 3.593 5.129 - 21ARG O 342 3.571 3.595 5.128 - 22GLY N 343 3.767 3.487 5.167 - 22GLY H 344 3.866 3.492 5.159 - 22GLY CA 345 3.708 3.364 5.219 - 22GLY HA1 346 3.775 3.323 5.282 - 22GLY HA2 347 3.626 3.389 5.269 - 22GLY C 348 3.673 3.264 5.111 - 22GLY O 349 3.606 3.164 5.145 - 23TYR N 350 3.719 3.285 4.989 - 23TYR H 351 3.777 3.365 4.971 - 23TYR CA 352 3.687 3.194 4.878 - 23TYR HA 353 3.618 3.132 4.917 - 23TYR CB 354 3.633 3.273 4.758 - 23TYR HB1 355 3.698 3.345 4.737 - 23TYR HB2 356 3.625 3.211 4.680 - 23TYR CG 357 3.498 3.336 4.780 - 23TYR CD1 358 3.383 3.258 4.781 - 23TYR HD1 359 3.389 3.160 4.761 - 23TYR CD2 360 3.488 3.472 4.813 - 23TYR HD2 361 3.570 3.528 4.817 - 23TYR CE1 362 3.258 3.314 4.809 - 23TYR HE1 363 3.176 3.257 4.809 - 23TYR CE2 364 3.363 3.529 4.840 - 23TYR HE2 365 3.356 3.627 4.860 - 23TYR CZ 366 3.250 3.450 4.837 - 23TYR OH 367 3.127 3.506 4.858 - 23TYR HH 368 3.137 3.603 4.877 - 23TYR C 369 3.810 3.115 4.830 - 23TYR O 370 3.902 3.181 4.781 - 24SER N 371 3.801 2.984 4.848 - 24SER H 372 3.718 2.945 4.889 - 24SER CA 373 3.912 2.897 4.808 - 24SER HA 374 3.993 2.933 4.854 - 24SER CB 375 3.890 2.755 4.858 - 24SER HB1 376 3.969 2.698 4.836 - 24SER HB2 377 3.875 2.755 4.957 - 24SER OG 378 3.778 2.696 4.798 - 24SER HG 379 3.767 2.603 4.833 - 24SER C 380 3.934 2.900 4.656 - 24SER O 381 3.842 2.931 4.581 - 25LEU N 382 4.057 2.865 4.621 - 25LEU H 383 4.121 2.833 4.691 - 25LEU CA 384 4.102 2.871 4.481 - 25LEU HA 385 4.106 2.967 4.454 - 25LEU CB 386 4.239 2.803 4.475 - 25LEU HB1 387 4.301 2.848 4.539 - 25LEU HB2 388 4.229 2.707 4.501 - 25LEU CG 389 4.299 2.810 4.336 - 25LEU HG 390 4.240 2.764 4.269 - 25LEU CD1 391 4.315 2.955 4.296 - 25LEU HD11 392 4.355 2.960 4.204 - 25LEU HD12 393 4.226 2.999 4.296 - 25LEU HD13 394 4.376 3.001 4.361 - 25LEU CD2 395 4.438 2.743 4.342 - 25LEU HD21 396 4.480 2.746 4.252 - 25LEU HD22 397 4.495 2.792 4.408 - 25LEU HD23 398 4.428 2.648 4.371 - 25LEU C 399 4.001 2.806 4.385 - 25LEU O 400 3.985 2.854 4.273 - 26GLY N 401 3.948 2.690 4.425 - 26GLY H 402 3.975 2.652 4.513 - 26GLY CA 403 3.852 2.618 4.343 - 26GLY HA1 404 3.902 2.584 4.263 - 26GLY HA2 405 3.819 2.541 4.397 - 26GLY C 406 3.732 2.700 4.295 - 26GLY O 407 3.687 2.687 4.179 - 27ASN N 408 3.688 2.790 4.383 - 27ASN H 409 3.731 2.793 4.473 - 27ASN CA 410 3.581 2.885 4.353 - 27ASN HA 411 3.500 2.829 4.335 - 27ASN CB 412 3.546 2.975 4.472 - 27ASN HB1 413 3.630 3.008 4.516 - 27ASN HB2 414 3.492 3.053 4.442 - 27ASN CG 415 3.466 2.889 4.572 - 27ASN OD1 416 3.349 2.855 4.549 - 27ASN ND2 417 3.533 2.867 4.684 - 27ASN HD21 418 3.624 2.905 4.696 - 27ASN HD22 419 3.492 2.813 4.757 - 27ASN C 420 3.614 2.963 4.227 - 27ASN O 421 3.530 2.983 4.139 - 28TRP N 422 3.732 3.021 4.225 - 28TRP H 423 3.794 3.004 4.302 - 28TRP CA 424 3.781 3.109 4.118 - 28TRP HA 425 3.714 3.181 4.099 - 28TRP CB 426 3.908 3.176 4.169 - 28TRP HB1 427 3.976 3.105 4.190 - 28TRP HB2 428 3.944 3.236 4.097 - 28TRP CG 429 3.892 3.260 4.292 - 28TRP CD1 430 3.916 3.224 4.422 - 28TRP HD1 431 3.947 3.134 4.452 - 28TRP CD2 432 3.830 3.390 4.296 - 28TRP NE1 433 3.890 3.331 4.503 - 28TRP HE1 434 3.912 3.335 4.601 - 28TRP CE2 435 3.832 3.430 4.431 - 28TRP CE3 436 3.787 3.479 4.197 - 28TRP HE3 437 3.793 3.454 4.100 - 28TRP CZ2 438 3.789 3.556 4.471 - 28TRP HZ2 439 3.793 3.586 4.566 - 28TRP CZ3 440 3.738 3.602 4.235 - 28TRP HZ3 441 3.700 3.665 4.167 - 28TRP CH2 442 3.741 3.639 4.369 - 28TRP HH2 443 3.707 3.729 4.395 - 28TRP C 444 3.792 3.036 3.985 - 28TRP O 445 3.772 3.094 3.876 - 29VAL N 446 3.855 2.916 3.993 - 29VAL H 447 3.891 2.884 4.081 - 29VAL CA 448 3.871 2.833 3.872 - 29VAL HA 449 3.915 2.891 3.803 - 29VAL CB 450 3.963 2.711 3.903 - 29VAL HB 451 3.926 2.654 3.976 - 29VAL CG1 452 3.976 2.622 3.781 - 29VAL HG11 453 4.035 2.544 3.802 - 29VAL HG12 454 3.886 2.588 3.754 - 29VAL HG13 455 4.016 2.674 3.705 - 29VAL CG2 456 4.099 2.767 3.944 - 29VAL HG21 457 4.161 2.691 3.965 - 29VAL HG22 458 4.137 2.821 3.869 - 29VAL HG23 459 4.088 2.825 4.025 - 29VAL C 460 3.736 2.796 3.810 - 29VAL O 461 3.715 2.812 3.690 - 30CYS N 462 3.648 2.753 3.897 - 30CYS H 463 3.678 2.742 3.992 - 30CYS CA 464 3.510 2.719 3.866 - 30CYS HA 465 3.518 2.642 3.803 - 30CYS CB 466 3.432 2.667 3.984 - 30CYS HB1 467 3.492 2.598 4.025 - 30CYS HB2 468 3.425 2.745 4.046 - 30CYS SG 469 3.270 2.600 3.936 - 30CYS C 470 3.437 2.834 3.797 - 30CYS O 471 3.387 2.814 3.684 - 31ALA N 472 3.451 2.953 3.854 - 31ALA H 473 3.504 2.960 3.939 - 31ALA CA 474 3.393 3.075 3.798 - 31ALA HA 475 3.294 3.059 3.795 - 31ALA CB 476 3.415 3.195 3.887 - 31ALA HB1 477 3.373 3.276 3.845 - 31ALA HB2 478 3.372 3.179 3.976 - 31ALA HB3 479 3.513 3.211 3.899 - 31ALA C 480 3.447 3.097 3.655 - 31ALA O 481 3.365 3.131 3.567 - 32ALA N 482 3.579 3.097 3.638 - 32ALA H 483 3.637 3.084 3.719 - 32ALA CA 484 3.644 3.116 3.509 - 32ALA HA 485 3.618 3.207 3.477 - 32ALA CB 486 3.796 3.110 3.527 - 32ALA HB1 487 3.841 3.122 3.439 - 32ALA HB2 488 3.825 3.182 3.590 - 32ALA HB3 489 3.822 3.021 3.565 - 32ALA C 490 3.592 3.016 3.405 - 32ALA O 491 3.575 3.048 3.288 - 33LYS N 492 3.571 2.892 3.448 - 33LYS H 493 3.589 2.872 3.544 - 33LYS CA 494 3.524 2.784 3.363 - 33LYS HA 495 3.595 2.778 3.293 - 33LYS CB 496 3.520 2.648 3.432 - 33LYS HB1 497 3.613 2.626 3.460 - 33LYS HB2 498 3.462 2.657 3.513 - 33LYS CG 499 3.468 2.532 3.348 - 33LYS HG1 500 3.468 2.450 3.406 - 33LYS HG2 501 3.374 2.553 3.321 - 33LYS CD 502 3.548 2.502 3.222 - 33LYS HD1 503 3.566 2.587 3.173 - 33LYS HD2 504 3.634 2.458 3.247 - 33LYS CE 505 3.467 2.408 3.134 - 33LYS HE1 506 3.439 2.329 3.188 - 33LYS HE2 507 3.385 2.457 3.102 - 33LYS NZ 508 3.540 2.360 3.015 - 33LYS HZ1 509 3.481 2.299 2.961 - 33LYS HZ2 510 3.567 2.438 2.958 - 33LYS HZ3 511 3.622 2.310 3.044 - 33LYS C 512 3.388 2.818 3.301 - 33LYS O 513 3.379 2.813 3.178 - 34PHE N 514 3.295 2.857 3.385 - 34PHE H 515 3.320 2.875 3.481 - 34PHE CA 516 3.155 2.874 3.342 - 34PHE HA 517 3.136 2.814 3.265 - 34PHE CB 518 3.061 2.829 3.454 - 34PHE HB1 519 3.089 2.871 3.540 - 34PHE HB2 520 2.967 2.858 3.432 - 34PHE CG 521 3.062 2.679 3.470 - 34PHE CD1 522 3.019 2.597 3.366 - 34PHE HD1 523 2.976 2.637 3.285 - 34PHE CD2 524 3.125 2.625 3.582 - 34PHE HD2 525 3.158 2.685 3.655 - 34PHE CE1 526 3.035 2.458 3.376 - 34PHE HE1 527 3.008 2.399 3.300 - 34PHE CE2 528 3.142 2.486 3.593 - 34PHE HE2 529 3.191 2.448 3.671 - 34PHE CZ 530 3.090 2.403 3.493 - 34PHE HZ 531 3.092 2.303 3.506 - 34PHE C 532 3.133 3.013 3.283 - 34PHE O 533 3.048 3.031 3.191 - 35GLU N 534 3.223 3.103 3.322 - 35GLU H 535 3.295 3.079 3.387 - 35GLU CA 536 3.216 3.241 3.267 - 35GLU HA 537 3.116 3.252 3.267 - 35GLU CB 538 3.268 3.351 3.356 - 35GLU HB1 539 3.362 3.327 3.380 - 35GLU HB2 540 3.267 3.435 3.302 - 35GLU CG 541 3.197 3.383 3.486 - 35GLU HG1 542 3.188 3.297 3.536 - 35GLU HG2 543 3.257 3.445 3.537 - 35GLU CD 544 3.061 3.447 3.481 - 35GLU OE1 545 3.039 3.498 3.369 - 35GLU OE2 546 2.993 3.465 3.580 - 35GLU C 547 3.264 3.256 3.125 - 35GLU O 548 3.199 3.313 3.036 - 36SER N 549 3.385 3.210 3.100 - 36SER H 550 3.429 3.160 3.174 - 36SER CA 551 3.461 3.224 2.977 - 36SER HA 552 3.390 3.260 2.917 - 36SER CB 553 3.581 3.315 3.002 - 36SER HB1 554 3.630 3.332 2.916 - 36SER HB2 555 3.552 3.402 3.041 - 36SER OG 556 3.673 3.257 3.092 - 36SER HG 557 3.750 3.319 3.106 - 36SER C 558 3.512 3.096 2.910 - 36SER O 559 3.573 3.108 2.803 - 37ASN N 560 3.494 2.984 2.974 - 37ASN H 561 3.431 2.984 3.052 - 37ASN CA 562 3.561 2.859 2.937 - 37ASN HA 563 3.542 2.791 3.009 - 37ASN CB 564 3.501 2.811 2.805 - 37ASN HB1 565 3.404 2.836 2.803 - 37ASN HB2 566 3.549 2.856 2.730 - 37ASN CG 567 3.514 2.660 2.789 - 37ASN OD1 568 3.562 2.589 2.878 - 37ASN ND2 569 3.485 2.613 2.668 - 37ASN HD21 570 3.457 2.675 2.595 - 37ASN HD22 571 3.491 2.514 2.650 - 37ASN C 572 3.713 2.871 2.937 - 37ASN O 573 3.779 2.825 2.842 - 38PHE N 574 3.767 2.950 3.029 - 38PHE H 575 3.707 2.996 3.094 - 38PHE CA 576 3.911 2.973 3.039 - 38PHE HA 577 3.916 3.031 3.121 - 38PHE CB 578 3.989 2.844 3.062 - 38PHE HB1 579 3.980 2.787 2.981 - 38PHE HB2 580 4.086 2.868 3.075 - 38PHE CG 581 3.947 2.763 3.181 - 38PHE CD1 582 3.908 2.819 3.301 - 38PHE HD1 583 3.904 2.919 3.309 - 38PHE CD2 584 3.949 2.622 3.168 - 38PHE HD2 585 3.976 2.580 3.082 - 38PHE CE1 586 3.875 2.743 3.411 - 38PHE HE1 587 3.846 2.787 3.496 - 38PHE CE2 588 3.912 2.543 3.278 - 38PHE HE2 589 3.906 2.444 3.268 - 38PHE CZ 590 3.882 2.603 3.402 - 38PHE HZ 591 3.865 2.546 3.483 - 38PHE C 592 3.970 3.052 2.922 - 38PHE O 593 4.090 3.041 2.897 - 39ASN N 594 3.892 3.141 2.864 - 39ASN H 595 3.800 3.156 2.901 - 39ASN CA 596 3.932 3.219 2.747 - 39ASN HA 597 4.022 3.187 2.717 - 39ASN CB 598 3.839 3.192 2.630 - 39ASN HB1 599 3.824 3.093 2.625 - 39ASN HB2 600 3.751 3.237 2.649 - 39ASN CG 601 3.886 3.239 2.495 - 39ASN OD1 602 3.956 3.337 2.471 - 39ASN ND2 603 3.856 3.148 2.402 - 39ASN HD21 604 3.809 3.064 2.427 - 39ASN HD22 605 3.881 3.165 2.306 - 39ASN C 606 3.952 3.365 2.785 - 39ASN O 607 3.852 3.427 2.825 - 40THR N 608 4.075 3.411 2.774 - 40THR H 609 4.146 3.348 2.746 - 40THR CA 610 4.112 3.549 2.801 - 40THR HA 611 4.064 3.560 2.888 - 40THR CB 612 4.266 3.572 2.825 - 40THR HB 613 4.283 3.658 2.873 - 40THR OG1 614 4.325 3.578 2.689 - 40THR HG1 615 4.424 3.592 2.696 - 40THR CG2 616 4.339 3.474 2.918 - 40THR HG21 617 4.436 3.499 2.924 - 40THR HG22 618 4.298 3.477 3.009 - 40THR HG23 619 4.332 3.381 2.881 - 40THR C 620 4.048 3.651 2.708 - 40THR O 621 4.030 3.767 2.746 - 41GLN N 622 3.998 3.605 2.596 - 41GLN H 623 3.991 3.506 2.585 - 41GLN CA 624 3.950 3.691 2.486 - 41GLN HA 625 3.989 3.781 2.508 - 41GLN CB 626 4.003 3.644 2.350 - 41GLN HB1 627 3.981 3.547 2.339 - 41GLN HB2 628 3.958 3.696 2.278 - 41GLN CG 629 4.153 3.662 2.339 - 41GLN HG1 630 4.193 3.676 2.430 - 41GLN HG2 631 4.195 3.583 2.295 - 41GLN CD 632 4.174 3.786 2.254 - 41GLN OE1 633 4.134 3.793 2.138 - 41GLN NE2 634 4.226 3.885 2.325 - 41GLN HE21 635 4.245 3.872 2.422 - 41GLN HE22 636 4.245 3.973 2.281 - 41GLN C 637 3.797 3.700 2.480 - 41GLN O 638 3.748 3.764 2.383 - 42ALA N 639 3.731 3.626 2.566 - 42ALA H 640 3.781 3.574 2.635 - 42ALA CA 641 3.584 3.620 2.561 - 42ALA HA 642 3.559 3.588 2.469 - 42ALA CB 643 3.533 3.522 2.667 - 42ALA HB1 644 3.434 3.518 2.664 - 42ALA HB2 645 3.571 3.431 2.650 - 42ALA HB3 646 3.563 3.554 2.758 - 42ALA C 647 3.524 3.759 2.586 - 42ALA O 648 3.562 3.831 2.679 - 43THR N 649 3.426 3.791 2.503 - 43THR H 650 3.408 3.731 2.425 - 43THR CA 651 3.342 3.911 2.519 - 43THR HA 652 3.361 3.936 2.615 - 43THR CB 653 3.379 4.035 2.430 - 43THR HB 654 3.324 4.115 2.450 - 43THR OG1 655 3.353 3.994 2.291 - 43THR HG1 656 3.376 4.070 2.230 - 43THR CG2 657 3.523 4.083 2.449 - 43THR HG21 658 3.540 4.162 2.389 - 43THR HG22 659 3.536 4.110 2.544 - 43THR HG23 660 3.586 4.010 2.426 - 43THR C 661 3.196 3.873 2.496 - 43THR O 662 3.170 3.789 2.408 - 44ASN N 663 3.107 3.936 2.570 - 44ASN H 664 3.139 4.003 2.638 - 44ASN CA 665 2.962 3.912 2.556 - 44ASN HA 666 2.946 3.872 2.466 - 44ASN CB 667 2.914 3.810 2.659 - 44ASN HB1 668 2.956 3.722 2.640 - 44ASN HB2 669 2.940 3.841 2.750 - 44ASN CG 670 2.763 3.794 2.655 - 44ASN OD1 671 2.711 3.734 2.559 - 44ASN ND2 672 2.689 3.855 2.748 - 44ASN HD21 673 2.733 3.910 2.819 - 44ASN HD22 674 2.589 3.845 2.747 - 44ASN C 675 2.888 4.046 2.571 - 44ASN O 676 2.915 4.122 2.664 - 45ARG N 677 2.804 4.074 2.475 - 45ARG H 678 2.790 4.005 2.403 - 45ARG CA 679 2.728 4.198 2.465 - 45ARG HA 680 2.782 4.268 2.513 - 45ARG CB 681 2.712 4.246 2.321 - 45ARG HB1 682 2.798 4.288 2.290 - 45ARG HB2 683 2.691 4.167 2.262 - 45ARG CG 684 2.599 4.348 2.311 - 45ARG HG1 685 2.575 4.364 2.216 - 45ARG HG2 686 2.519 4.315 2.360 - 45ARG CD 687 2.648 4.475 2.374 - 45ARG HD1 688 2.572 4.535 2.399 - 45ARG HD2 689 2.704 4.457 2.455 - 45ARG NE 690 2.729 4.538 2.269 - 45ARG HE 691 2.829 4.542 2.274 - 45ARG CZ 692 2.660 4.589 2.165 - 45ARG NH1 693 2.527 4.595 2.157 - 45ARG HH11 694 2.471 4.560 2.232 - 45ARG HH12 695 2.483 4.635 2.076 - 45ARG NH2 696 2.735 4.632 2.064 - 45ARG HH21 697 2.835 4.624 2.069 - 45ARG HH22 698 2.692 4.671 1.983 - 45ARG C 699 2.594 4.178 2.534 - 45ARG O 700 2.538 4.068 2.524 - 46ASN N 701 2.553 4.279 2.612 - 46ASN H 702 2.608 4.362 2.617 - 46ASN CA 703 2.428 4.269 2.689 - 46ASN HA 704 2.393 4.177 2.675 - 46ASN CB 705 2.456 4.285 2.837 - 46ASN HB1 706 2.493 4.377 2.852 - 46ASN HB2 707 2.368 4.276 2.886 - 46ASN CG 708 2.552 4.186 2.899 - 46ASN OD1 709 2.664 4.228 2.932 - 46ASN ND2 710 2.510 4.060 2.907 - 46ASN HD21 711 2.420 4.035 2.873 - 46ASN HD22 712 2.570 3.990 2.947 - 46ASN C 713 2.324 4.368 2.636 - 46ASN O 714 2.360 4.472 2.579 - 47THR N 715 2.201 4.345 2.678 - 47THR H 716 2.186 4.267 2.739 - 47THR CA 717 2.085 4.427 2.642 - 47THR HA 718 2.092 4.428 2.543 - 47THR CB 719 1.948 4.364 2.688 - 47THR HB 720 1.867 4.407 2.649 - 47THR OG1 721 1.949 4.382 2.833 - 47THR HG1 722 1.865 4.344 2.871 - 47THR CG2 723 1.931 4.217 2.648 - 47THR HG21 724 1.842 4.184 2.680 - 47THR HG22 725 1.936 4.209 2.549 - 47THR HG23 726 2.004 4.163 2.690 - 47THR C 727 2.098 4.573 2.686 - 47THR O 728 2.058 4.659 2.606 - 48ASP N 729 2.161 4.600 2.799 - 48ASP H 730 2.193 4.522 2.853 - 48ASP CA 731 2.186 4.734 2.850 - 48ASP HA 732 2.102 4.778 2.820 - 48ASP CB 733 2.200 4.735 3.003 - 48ASP HB1 734 2.192 4.830 3.035 - 48ASP HB2 735 2.127 4.680 3.043 - 48ASP CG 736 2.335 4.679 3.050 - 48ASP OD1 737 2.408 4.622 2.968 - 48ASP OD2 738 2.373 4.706 3.166 - 48ASP C 739 2.299 4.813 2.785 - 48ASP O 740 2.323 4.924 2.836 - 49GLY N 741 2.363 4.764 2.681 - 49GLY H 742 2.335 4.674 2.646 - 49GLY CA 743 2.472 4.832 2.612 - 49GLY HA1 744 2.463 4.812 2.515 - 49GLY HA2 745 2.459 4.930 2.628 - 49GLY C 746 2.613 4.794 2.657 - 49GLY O 747 2.715 4.831 2.598 - 50SER N 748 2.615 4.728 2.774 - 50SER H 749 2.529 4.708 2.819 - 50SER CA 750 2.742 4.685 2.839 - 50SER HA 751 2.808 4.757 2.825 - 50SER CB 752 2.725 4.671 2.989 - 50SER HB1 753 2.814 4.663 3.033 - 50SER HB2 754 2.676 4.750 3.026 - 50SER OG 755 2.651 4.555 3.021 - 50SER HG 756 2.641 4.548 3.120 - 50SER C 757 2.796 4.558 2.773 - 50SER O 758 2.725 4.488 2.697 - 51THR N 759 2.925 4.539 2.794 - 51THR H 760 2.977 4.608 2.843 - 51THR CA 761 2.995 4.418 2.747 - 51THR HA 762 2.927 4.351 2.716 - 51THR CB 763 3.088 4.453 2.625 - 51THR HB 764 3.160 4.519 2.648 - 51THR OG1 765 3.008 4.520 2.526 - 51THR HG1 766 3.065 4.543 2.447 - 51THR CG2 767 3.167 4.332 2.572 - 51THR HG21 768 3.224 4.360 2.495 - 51THR HG22 769 3.224 4.295 2.645 - 51THR HG23 770 3.102 4.262 2.541 - 51THR C 771 3.070 4.359 2.867 - 51THR O 772 3.114 4.433 2.955 - 52ASP N 773 3.069 4.227 2.874 - 52ASP H 774 3.010 4.176 2.812 - 52ASP CA 775 3.151 4.152 2.971 - 52ASP HA 776 3.168 4.210 3.050 - 52ASP CB 777 3.075 4.027 3.012 - 52ASP HB1 778 3.063 3.968 2.932 - 52ASP HB2 779 3.127 3.978 3.082 - 52ASP CG 780 2.938 4.061 3.067 - 52ASP OD1 781 2.920 4.155 3.143 - 52ASP OD2 782 2.850 3.976 3.045 - 52ASP C 783 3.282 4.111 2.904 - 52ASP O 784 3.283 4.069 2.786 - 53TYR N 785 3.390 4.135 2.976 - 53TYR H 786 3.379 4.164 3.072 - 53TYR CA 787 3.526 4.122 2.922 - 53TYR HA 788 3.508 4.087 2.830 - 53TYR CB 789 3.597 4.259 2.918 - 53TYR HB1 790 3.591 4.301 3.009 - 53TYR HB2 791 3.693 4.244 2.895 - 53TYR CG 792 3.542 4.358 2.818 - 53TYR CD1 793 3.582 4.362 2.685 - 53TYR HD1 794 3.652 4.298 2.653 - 53TYR CD2 795 3.449 4.453 2.862 - 53TYR HD2 796 3.425 4.456 2.959 - 53TYR CE1 797 3.527 4.454 2.595 - 53TYR HE1 798 3.554 4.454 2.499 - 53TYR CE2 799 3.389 4.542 2.774 - 53TYR HE2 800 3.315 4.602 2.805 - 53TYR CZ 801 3.434 4.547 2.642 - 53TYR OH 802 3.384 4.642 2.558 - 53TYR HH 803 3.319 4.700 2.607 - 53TYR C 804 3.614 4.021 2.996 - 53TYR O 805 3.627 4.023 3.118 - 54GLY N 806 3.673 3.934 2.918 - 54GLY H 807 3.640 3.928 2.824 - 54GLY CA 808 3.783 3.845 2.955 - 54GLY HA1 809 3.825 3.815 2.869 - 54GLY HA2 810 3.848 3.901 3.006 - 54GLY C 811 3.748 3.722 3.038 - 54GLY O 812 3.632 3.678 3.041 - 55ILE N 813 3.854 3.671 3.099 - 55ILE H 814 3.941 3.720 3.097 - 55ILE CA 815 3.843 3.541 3.168 - 55ILE HA 816 3.803 3.480 3.100 - 55ILE CB 817 3.987 3.496 3.211 - 55ILE HB 818 4.059 3.510 3.143 - 55ILE CG1 819 3.977 3.343 3.235 - 55ILE HG11 820 3.934 3.329 3.325 - 55ILE HG12 821 3.917 3.305 3.164 - 55ILE CG2 822 4.038 3.583 3.328 - 55ILE HG21 823 4.129 3.553 3.355 - 55ILE HG22 824 4.041 3.679 3.300 - 55ILE HG23 825 3.976 3.573 3.406 - 55ILE CD 826 4.108 3.264 3.233 - 55ILE HD1 827 4.089 3.167 3.250 - 55ILE HD2 828 4.152 3.274 3.144 - 55ILE HD3 829 4.169 3.299 3.304 - 55ILE C 830 3.740 3.537 3.280 - 55ILE O 831 3.675 3.432 3.298 - 56LEU N 832 3.720 3.650 3.343 - 56LEU H 833 3.776 3.730 3.321 - 56LEU CA 834 3.615 3.662 3.447 - 56LEU HA 835 3.576 3.571 3.460 - 56LEU CB 836 3.680 3.704 3.579 - 56LEU HB1 837 3.737 3.785 3.562 - 56LEU HB2 838 3.606 3.729 3.643 - 56LEU CG 839 3.767 3.597 3.647 - 56LEU HG 840 3.839 3.561 3.587 - 56LEU CD1 841 3.831 3.662 3.768 - 56LEU HD11 842 3.889 3.595 3.815 - 56LEU HD12 843 3.887 3.739 3.739 - 56LEU HD13 844 3.760 3.693 3.830 - 56LEU CD2 845 3.679 3.480 3.686 - 56LEU HD21 846 3.735 3.409 3.730 - 56LEU HD22 847 3.609 3.511 3.750 - 56LEU HD23 848 3.635 3.442 3.605 - 56LEU C 849 3.496 3.746 3.401 - 56LEU O 850 3.414 3.773 3.490 - 57GLN N 851 3.484 3.772 3.272 - 57GLN H 852 3.558 3.746 3.210 - 57GLN CA 853 3.365 3.840 3.220 - 57GLN HA 854 3.388 3.877 3.130 - 57GLN CB 855 3.250 3.738 3.212 - 57GLN HB1 856 3.246 3.687 3.298 - 57GLN HB2 857 3.164 3.787 3.198 - 57GLN CG 858 3.271 3.641 3.097 - 57GLN HG1 859 3.361 3.598 3.108 - 57GLN HG2 860 3.200 3.571 3.101 - 57GLN CD 861 3.266 3.706 2.960 - 57GLN OE1 862 3.155 3.722 2.908 - 57GLN NE2 863 3.379 3.742 2.902 - 57GLN HE21 864 3.467 3.727 2.948 - 57GLN HE22 865 3.377 3.785 2.812 - 57GLN C 866 3.326 3.956 3.311 - 57GLN O 867 3.210 3.965 3.358 - 58ILE N 868 3.414 4.053 3.324 - 58ILE H 869 3.503 4.043 3.278 - 58ILE CA 870 3.391 4.174 3.402 - 58ILE HA 871 3.331 4.148 3.478 - 58ILE CB 872 3.528 4.228 3.454 - 58ILE HB 873 3.598 4.230 3.382 - 58ILE CG1 874 3.573 4.134 3.569 - 58ILE HG11 875 3.518 4.153 3.650 - 58ILE HG12 876 3.560 4.039 3.540 - 58ILE CG2 877 3.516 4.376 3.498 - 58ILE HG21 878 3.605 4.408 3.530 - 58ILE HG22 879 3.486 4.431 3.420 - 58ILE HG23 880 3.449 4.383 3.571 - 58ILE CD 881 3.723 4.157 3.603 - 58ILE HD1 882 3.750 4.096 3.677 - 58ILE HD2 883 3.779 4.139 3.522 - 58ILE HD3 884 3.736 4.252 3.632 - 58ILE C 885 3.318 4.278 3.317 - 58ILE O 886 3.353 4.303 3.200 - 59ASN N 887 3.213 4.329 3.377 - 59ASN H 888 3.199 4.310 3.474 - 59ASN CA 889 3.113 4.413 3.308 - 59ASN HA 890 3.108 4.381 3.213 - 59ASN CB 891 2.978 4.393 3.379 - 59ASN HB1 892 2.959 4.295 3.383 - 59ASN HB2 893 2.985 4.430 3.471 - 59ASN CG 894 2.863 4.461 3.308 - 59ASN OD1 895 2.844 4.579 3.343 - 59ASN ND2 896 2.814 4.394 3.206 - 59ASN HD21 897 2.852 4.306 3.180 - 59ASN HD22 898 2.737 4.432 3.154 - 59ASN C 899 3.153 4.559 3.294 - 59ASN O 900 3.190 4.623 3.393 - 60SER N 901 3.125 4.610 3.173 - 60SER H 902 3.083 4.552 3.103 - 60SER CA 903 3.155 4.753 3.142 - 60SER HA 904 3.244 4.762 3.187 - 60SER CB 905 3.162 4.776 2.992 - 60SER HB1 906 3.195 4.869 2.974 - 60SER HB2 907 3.225 4.710 2.951 - 60SER OG 908 3.041 4.763 2.923 - 60SER HG 909 3.057 4.780 2.825 - 60SER C 910 3.067 4.861 3.203 - 60SER O 911 3.103 4.980 3.190 - 61ARG N 912 2.951 4.828 3.253 - 61ARG H 913 2.918 4.734 3.244 - 61ARG CA 914 2.867 4.927 3.324 - 61ARG HA 915 2.867 5.005 3.261 - 61ARG CB 916 2.725 4.882 3.342 - 61ARG HB1 917 2.695 4.835 3.258 - 61ARG HB2 918 2.722 4.817 3.418 - 61ARG CG 919 2.630 4.997 3.371 - 61ARG HG1 920 2.665 5.056 3.443 - 61ARG HG2 921 2.612 5.051 3.289 - 61ARG CD 922 2.504 4.928 3.417 - 61ARG HD1 923 2.464 4.875 3.341 - 61ARG HD2 924 2.525 4.866 3.493 - 61ARG NE 925 2.408 5.027 3.461 - 61ARG HE 926 2.439 5.117 3.494 - 61ARG CZ 927 2.277 4.997 3.456 - 61ARG NH1 928 2.242 4.888 3.389 - 61ARG HH11 929 2.312 4.832 3.344 - 61ARG HH12 930 2.146 4.862 3.383 - 61ARG NH2 931 2.191 5.087 3.502 - 61ARG HH21 932 2.223 5.174 3.539 - 61ARG HH22 933 2.092 5.067 3.500 - 61ARG C 934 2.926 4.973 3.456 - 61ARG O 935 2.926 5.095 3.479 - 62TRP N 936 2.975 4.882 3.540 - 62TRP H 937 2.975 4.786 3.512 - 62TRP CA 938 3.030 4.918 3.670 - 62TRP HA 939 2.993 5.011 3.680 - 62TRP CB 940 2.981 4.823 3.780 - 62TRP HB1 941 3.028 4.735 3.770 - 62TRP HB2 942 3.003 4.862 3.870 - 62TRP CG 943 2.834 4.798 3.777 - 62TRP CD1 944 2.770 4.687 3.731 - 62TRP HD1 945 2.815 4.602 3.704 - 62TRP CD2 946 2.731 4.892 3.810 - 62TRP NE1 947 2.634 4.708 3.728 - 62TRP HE1 948 2.566 4.642 3.695 - 62TRP CE2 949 2.607 4.832 3.777 - 62TRP CE3 950 2.731 5.020 3.864 - 62TRP HE3 951 2.817 5.066 3.886 - 62TRP CZ2 952 2.485 4.895 3.798 - 62TRP HZ2 953 2.399 4.849 3.777 - 62TRP CZ3 954 2.610 5.083 3.886 - 62TRP HZ3 955 2.608 5.173 3.929 - 62TRP CH2 956 2.489 5.023 3.848 - 62TRP HH2 957 2.403 5.074 3.859 - 62TRP C 958 3.183 4.926 3.677 - 62TRP O 959 3.230 5.002 3.764 - 63TRP N 960 3.252 4.835 3.609 - 63TRP H 961 3.207 4.788 3.533 - 63TRP CA 962 3.389 4.802 3.639 - 63TRP HA 963 3.391 4.868 3.714 - 63TRP CB 964 3.405 4.654 3.678 - 63TRP HB1 965 3.399 4.598 3.596 - 63TRP HB2 966 3.494 4.641 3.721 - 63TRP CG 967 3.302 4.605 3.774 - 63TRP CD1 968 3.194 4.524 3.745 - 63TRP HD1 969 3.171 4.490 3.653 - 63TRP CD2 970 3.290 4.635 3.912 - 63TRP NE1 971 3.122 4.496 3.857 - 63TRP HE1 972 3.045 4.434 3.863 - 63TRP CE2 973 3.174 4.569 3.960 - 63TRP CE3 974 3.367 4.710 3.999 - 63TRP HE3 975 3.450 4.756 3.967 - 63TRP CZ2 976 3.137 4.575 4.095 - 63TRP HZ2 977 3.057 4.526 4.129 - 63TRP CZ3 978 3.328 4.721 4.132 - 63TRP HZ3 979 3.381 4.778 4.195 - 63TRP CH2 980 3.216 4.653 4.179 - 63TRP HH2 981 3.191 4.661 4.275 - 63TRP C 982 3.507 4.854 3.562 - 63TRP O 983 3.612 4.880 3.624 - 64CYS N 984 3.494 4.853 3.432 - 64CYS H 985 3.410 4.815 3.393 - 64CYS CA 986 3.596 4.905 3.340 - 64CYS HA 987 3.664 4.956 3.393 - 64CYS CB 988 3.662 4.788 3.268 - 64CYS HB1 989 3.734 4.832 3.214 - 64CYS HB2 990 3.703 4.736 3.342 - 64CYS SG 991 3.554 4.685 3.166 - 64CYS C 992 3.530 4.998 3.238 - 64CYS O 993 3.408 4.993 3.220 - 65ASN N 994 3.614 5.079 3.176 - 65ASN H 995 3.711 5.074 3.198 - 65ASN CA 996 3.568 5.175 3.075 - 65ASN HA 997 3.469 5.182 3.089 - 65ASN CB 998 3.636 5.311 3.096 - 65ASN HB1 999 3.611 5.349 3.185 - 65ASN HB2 1000 3.735 5.301 3.091 - 65ASN CG 1001 3.589 5.404 2.985 - 65ASN OD1 1002 3.472 5.418 2.953 - 65ASN ND2 1003 3.689 5.456 2.914 - 65ASN HD21 1004 3.784 5.432 2.937 - 65ASN HD22 1005 3.671 5.518 2.839 - 65ASN C 1006 3.596 5.127 2.933 - 65ASN O 1007 3.711 5.094 2.902 - 66ASP N 1008 3.490 5.110 2.855 - 66ASP H 1009 3.398 5.119 2.894 - 66ASP CA 1010 3.508 5.080 2.712 - 66ASP HA 1011 3.607 5.071 2.700 - 66ASP CB 1012 3.444 4.948 2.678 - 66ASP HB1 1013 3.472 4.923 2.585 - 66ASP HB2 1014 3.477 4.879 2.742 - 66ASP CG 1015 3.293 4.952 2.684 - 66ASP OD1 1016 3.227 5.052 2.713 - 66ASP OD2 1017 3.243 4.839 2.662 - 66ASP C 1018 3.464 5.194 2.621 - 66ASP O 1019 3.470 5.176 2.500 - 67GLY N 1020 3.421 5.303 2.681 - 67GLY H 1021 3.417 5.303 2.781 - 67GLY CA 1022 3.380 5.423 2.609 - 67GLY HA1 1023 3.369 5.494 2.678 - 67GLY HA2 1024 3.455 5.446 2.548 - 67GLY C 1025 3.252 5.417 2.527 - 67GLY O 1026 3.217 5.516 2.461 - 68ARG N 1027 3.180 5.306 2.532 - 68ARG H 1028 3.212 5.230 2.588 - 68ARG CA 1029 3.054 5.293 2.458 - 68ARG HA 1030 3.031 5.387 2.432 - 68ARG CB 1031 3.073 5.207 2.333 - 68ARG HB1 1032 2.986 5.202 2.284 - 68ARG HB2 1033 3.142 5.249 2.274 - 68ARG CG 1034 3.118 5.067 2.372 - 68ARG HG1 1035 3.201 5.073 2.427 - 68ARG HG2 1036 3.046 5.023 2.426 - 68ARG CD 1037 3.146 4.981 2.255 - 68ARG HD1 1038 3.150 5.037 2.172 - 68ARG HD2 1039 3.233 4.933 2.267 - 68ARG NE 1040 3.042 4.882 2.239 - 68ARG HE 1041 3.064 4.793 2.278 - 68ARG CZ 1042 2.922 4.888 2.182 - 68ARG NH1 1043 2.848 4.993 2.152 - 68ARG HH11 1044 2.882 5.085 2.174 - 68ARG HH12 1045 2.759 4.981 2.109 - 68ARG NH2 1046 2.888 4.775 2.117 - 68ARG HH21 1047 2.950 4.697 2.116 - 68ARG HH22 1048 2.799 4.769 2.071 - 68ARG C 1049 2.940 5.238 2.543 - 68ARG O 1050 2.837 5.200 2.488 - 69THR N 1051 2.957 5.252 2.672 - 69THR H 1052 3.040 5.297 2.705 - 69THR CA 1053 2.859 5.203 2.770 - 69THR HA 1054 2.791 5.157 2.712 - 69THR CB 1055 2.919 5.100 2.876 - 69THR HB 1056 2.989 5.137 2.937 - 69THR OG1 1057 2.983 4.995 2.795 - 69THR HG1 1058 3.023 4.927 2.856 - 69THR CG2 1059 2.810 5.048 2.971 - 69THR HG21 1060 2.851 4.984 3.037 - 69THR HG22 1061 2.770 5.125 3.021 - 69THR HG23 1062 2.739 5.001 2.919 - 69THR C 1063 2.797 5.322 2.845 - 69THR O 1064 2.866 5.386 2.924 - 70PRO N 1065 2.667 5.336 2.825 - 70PRO CA 1066 2.593 5.444 2.894 - 70PRO HA 1067 2.634 5.535 2.881 - 70PRO CB 1068 2.454 5.437 2.834 - 70PRO HB1 1069 2.393 5.382 2.891 - 70PRO HB2 1070 2.415 5.528 2.822 - 70PRO CG 1071 2.474 5.371 2.700 - 70PRO HG1 1072 2.390 5.324 2.671 - 70PRO HG2 1073 2.499 5.439 2.631 - 70PRO CD 1074 2.587 5.271 2.721 - 70PRO HD1 1075 2.553 5.183 2.752 - 70PRO HD2 1076 2.641 5.259 2.638 - 70PRO C 1077 2.594 5.414 3.043 - 70PRO O 1078 2.572 5.298 3.078 - 71GLY N 1079 2.614 5.511 3.127 - 71GLY H 1080 2.634 5.601 3.088 - 71GLY CA 1081 2.612 5.500 3.272 - 71GLY HA1 1082 2.604 5.593 3.308 - 71GLY HA2 1083 2.529 5.449 3.295 - 71GLY C 1084 2.731 5.433 3.338 - 71GLY O 1085 2.724 5.388 3.454 - 72SER N 1086 2.840 5.425 3.265 - 72SER H 1087 2.838 5.466 3.174 - 72SER CA 1088 2.964 5.360 3.308 - 72SER HA 1089 2.948 5.263 3.328 - 72SER CB 1090 3.064 5.362 3.193 - 72SER HB1 1091 3.043 5.288 3.129 - 72SER HB2 1092 3.058 5.450 3.146 - 72SER OG 1093 3.200 5.345 3.233 - 72SER HG 1094 3.258 5.348 3.152 - 72SER C 1095 3.012 5.420 3.439 - 72SER O 1096 3.003 5.544 3.454 - 73ARG N 1097 3.063 5.339 3.530 - 73ARG H 1098 3.059 5.241 3.511 - 73ARG CA 1099 3.123 5.382 3.656 - 73ARG HA 1100 3.101 5.479 3.646 - 73ARG CB 1101 3.059 5.317 3.780 - 73ARG HB1 1102 3.059 5.218 3.767 - 73ARG HB2 1103 3.116 5.340 3.859 - 73ARG CG 1104 2.917 5.360 3.811 - 73ARG HG1 1105 2.864 5.369 3.726 - 73ARG HG2 1106 2.873 5.293 3.871 - 73ARG CD 1107 2.919 5.492 3.879 - 73ARG HD1 1108 2.981 5.486 3.958 - 73ARG HD2 1109 2.953 5.560 3.815 - 73ARG NE 1110 2.791 5.539 3.929 - 73ARG HE 1111 2.772 5.532 4.027 - 73ARG CZ 1112 2.696 5.592 3.849 - 73ARG NH1 1113 2.682 5.555 3.721 - 73ARG HH11 1114 2.743 5.487 3.682 - 73ARG HH12 1115 2.611 5.597 3.665 - 73ARG NH2 1116 2.655 5.717 3.882 - 73ARG HH21 1117 2.695 5.763 3.960 - 73ARG HH22 1118 2.585 5.762 3.827 - 73ARG C 1119 3.275 5.368 3.670 - 73ARG O 1120 3.341 5.437 3.752 - 74ASN N 1121 3.333 5.276 3.596 - 74ASN H 1122 3.274 5.223 3.535 - 74ASN CA 1123 3.476 5.245 3.598 - 74ASN HA 1124 3.485 5.155 3.556 - 74ASN CB 1125 3.555 5.341 3.508 - 74ASN HB1 1126 3.505 5.351 3.422 - 74ASN HB2 1127 3.560 5.429 3.554 - 74ASN CG 1128 3.696 5.295 3.476 - 74ASN OD1 1129 3.730 5.179 3.502 - 74ASN ND2 1130 3.782 5.381 3.423 - 74ASN HD21 1131 3.753 5.475 3.405 - 74ASN HD22 1132 3.875 5.352 3.402 - 74ASN C 1133 3.530 5.234 3.740 - 74ASN O 1134 3.624 5.309 3.773 - 75LEU N 1135 3.470 5.148 3.821 - 75LEU H 1136 3.394 5.093 3.787 - 75LEU CA 1137 3.513 5.131 3.960 - 75LEU HA 1138 3.530 5.223 3.995 - 75LEU CB 1139 3.399 5.067 4.040 - 75LEU HB1 1140 3.366 4.987 3.990 - 75LEU HB2 1141 3.435 5.039 4.129 - 75LEU CG 1142 3.280 5.162 4.065 - 75LEU HG 1143 3.260 5.214 3.982 - 75LEU CD1 1144 3.155 5.081 4.101 - 75LEU HD11 1145 3.079 5.144 4.116 - 75LEU HD12 1146 3.133 5.019 4.025 - 75LEU HD13 1147 3.173 5.028 4.184 - 75LEU CD2 1148 3.314 5.259 4.178 - 75LEU HD21 1149 3.236 5.320 4.194 - 75LEU HD22 1150 3.333 5.207 4.261 - 75LEU HD23 1151 3.394 5.313 4.153 - 75LEU C 1152 3.650 5.063 3.975 - 75LEU O 1153 3.715 5.082 4.081 - 76CYS N 1154 3.695 4.993 3.873 - 76CYS H 1155 3.639 4.983 3.791 - 76CYS CA 1156 3.828 4.930 3.878 - 76CYS HA 1157 3.839 4.916 3.976 - 76CYS CB 1158 3.838 4.792 3.815 - 76CYS HB1 1159 3.798 4.805 3.724 - 76CYS HB2 1160 3.936 4.777 3.806 - 76CYS SG 1161 3.757 4.658 3.903 - 76CYS C 1162 3.937 5.022 3.826 - 76CYS O 1163 4.055 4.985 3.824 - 77ASN N 1164 3.894 5.130 3.764 - 77ASN H 1165 3.796 5.142 3.756 - 77ASN CA 1166 3.981 5.235 3.707 - 77ASN HA 1167 3.920 5.300 3.662 - 77ASN CB 1168 4.057 5.311 3.815 - 77ASN HB1 1169 3.995 5.329 3.892 - 77ASN HB2 1170 4.134 5.255 3.847 - 77ASN CG 1171 4.111 5.443 3.763 - 77ASN OD1 1172 4.033 5.521 3.707 - 77ASN ND2 1173 4.241 5.463 3.772 - 77ASN HD21 1174 4.300 5.393 3.812 - 77ASN HD22 1175 4.281 5.549 3.738 - 77ASN C 1176 4.069 5.178 3.597 - 77ASN O 1177 4.193 5.195 3.598 - 78ILE N 1178 4.013 5.103 3.505 - 78ILE H 1179 3.914 5.087 3.510 - 78ILE CA 1180 4.088 5.040 3.396 - 78ILE HA 1181 4.172 5.094 3.387 - 78ILE CB 1182 4.116 4.888 3.429 - 78ILE HB 1183 4.142 4.837 3.346 - 78ILE CG1 1184 3.986 4.826 3.482 - 78ILE HG11 1185 3.962 4.874 3.566 - 78ILE HG12 1186 3.915 4.841 3.413 - 78ILE CG2 1187 4.242 4.862 3.515 - 78ILE HG21 1188 4.252 4.764 3.531 - 78ILE HG22 1189 4.322 4.897 3.467 - 78ILE HG23 1190 4.232 4.910 3.602 - 78ILE CD 1191 3.992 4.674 3.512 - 78ILE HD1 1192 3.903 4.644 3.546 - 78ILE HD2 1193 4.014 4.624 3.429 - 78ILE HD3 1194 4.062 4.656 3.582 - 78ILE C 1195 4.008 5.047 3.266 - 78ILE O 1196 3.884 5.031 3.270 - 79PRO N 1197 4.081 5.041 3.156 - 79PRO CA 1198 4.017 5.025 3.025 - 79PRO HA 1199 3.939 5.085 3.009 - 79PRO CB 1200 4.124 5.059 2.923 - 79PRO HB1 1201 4.128 4.988 2.852 - 79PRO HB2 1202 4.105 5.147 2.880 - 79PRO CG 1203 4.253 5.065 2.996 - 79PRO HG1 1204 4.309 4.986 2.971 - 79PRO HG2 1205 4.302 5.149 2.971 - 79PRO CD 1206 4.226 5.064 3.146 - 79PRO HD1 1207 4.275 4.991 3.191 - 79PRO HD2 1208 4.250 5.152 3.187 - 79PRO C 1209 3.977 4.877 3.022 - 79PRO O 1210 4.056 4.789 3.067 - 80CYS N 1211 3.861 4.853 2.964 - 80CYS H 1212 3.804 4.929 2.933 - 80CYS CA 1213 3.815 4.714 2.943 - 80CYS HA 1214 3.812 4.682 3.038 - 80CYS CB 1215 3.673 4.696 2.892 - 80CYS HB1 1216 3.676 4.731 2.799 - 80CYS HB2 1217 3.661 4.597 2.890 - 80CYS SG 1218 3.545 4.778 2.991 - 80CYS C 1219 3.913 4.634 2.860 - 80CYS O 1220 3.919 4.510 2.879 - 81SER N 1221 3.975 4.691 2.759 - 81SER H 1222 3.951 4.786 2.739 - 81SER CA 1223 4.076 4.629 2.674 - 81SER HA 1224 4.022 4.560 2.626 - 81SER CB 1225 4.136 4.726 2.572 - 81SER HB1 1226 4.204 4.681 2.514 - 81SER HB2 1227 4.065 4.768 2.514 - 81SER OG 1228 4.201 4.830 2.644 - 81SER HG 1229 4.242 4.895 2.579 - 81SER C 1230 4.189 4.565 2.756 - 81SER O 1231 4.232 4.456 2.711 - 82ALA N 1232 4.221 4.619 2.872 - 82ALA H 1233 4.174 4.702 2.903 - 82ALA CA 1234 4.325 4.558 2.956 - 82ALA HA 1235 4.402 4.542 2.894 - 82ALA CB 1236 4.370 4.655 3.065 - 82ALA HB1 1237 4.441 4.612 3.121 - 82ALA HB2 1238 4.407 4.738 3.023 - 82ALA HB3 1239 4.292 4.679 3.123 - 82ALA C 1240 4.285 4.422 3.013 - 82ALA O 1241 4.368 4.342 3.059 - 83LEU N 1242 4.155 4.396 3.015 - 83LEU H 1243 4.093 4.467 2.981 - 83LEU CA 1244 4.095 4.271 3.063 - 83LEU HA 1245 4.152 4.234 3.136 - 83LEU CB 1246 3.960 4.304 3.124 - 83LEU HB1 1247 3.904 4.344 3.051 - 83LEU HB2 1248 3.919 4.218 3.153 - 83LEU CG 1249 3.949 4.398 3.243 - 83LEU HG 1250 3.991 4.484 3.213 - 83LEU CD1 1251 3.802 4.419 3.281 - 83LEU HD11 1252 3.797 4.481 3.360 - 83LEU HD12 1253 3.752 4.459 3.204 - 83LEU HD13 1254 3.761 4.331 3.306 - 83LEU CD2 1255 4.026 4.349 3.365 - 83LEU HD21 1256 4.015 4.415 3.440 - 83LEU HD22 1257 3.990 4.260 3.393 - 83LEU HD23 1258 4.123 4.340 3.342 - 83LEU C 1259 4.104 4.158 2.962 - 83LEU O 1260 4.065 4.044 2.993 - 84LEU N 1261 4.145 4.189 2.840 - 84LEU H 1262 4.168 4.284 2.821 - 84LEU CA 1263 4.159 4.092 2.732 - 84LEU HA 1264 4.111 4.010 2.765 - 84LEU CB 1265 4.089 4.141 2.606 - 84LEU HB1 1266 4.140 4.222 2.575 - 84LEU HB2 1267 4.098 4.069 2.537 - 84LEU CG 1268 3.943 4.180 2.610 - 84LEU HG 1269 3.931 4.247 2.683 - 84LEU CD1 1270 3.899 4.239 2.475 - 84LEU HD11 1271 3.803 4.264 2.480 - 84LEU HD12 1272 3.954 4.320 2.455 - 84LEU HD13 1273 3.913 4.171 2.403 - 84LEU CD2 1274 3.858 4.056 2.634 - 84LEU HD21 1275 3.761 4.082 2.637 - 84LEU HD22 1276 3.873 3.991 2.560 - 84LEU HD23 1277 3.884 4.015 2.721 - 84LEU C 1278 4.303 4.046 2.710 - 84LEU O 1279 4.331 3.986 2.605 - 85SER N 1280 4.392 4.082 2.799 - 85SER H 1281 4.364 4.142 2.874 - 85SER CA 1282 4.532 4.037 2.794 - 85SER HA 1283 4.565 4.060 2.703 - 85SER CB 1284 4.609 4.110 2.904 - 85SER HB1 1285 4.595 4.209 2.899 - 85SER HB2 1286 4.583 4.077 2.995 - 85SER OG 1287 4.746 4.083 2.884 - 85SER HG 1288 4.800 4.130 2.954 - 85SER C 1289 4.545 3.886 2.817 - 85SER O 1290 4.474 3.826 2.899 - 86SER N 1291 4.660 3.836 2.773 - 86SER H 1292 4.722 3.895 2.721 - 86SER CA 1293 4.699 3.696 2.797 - 86SER HA 1294 4.618 3.642 2.777 - 86SER CB 1295 4.809 3.649 2.702 - 86SER HB1 1296 4.861 3.725 2.664 - 86SER HB2 1297 4.871 3.584 2.746 - 86SER OG 1298 4.738 3.583 2.598 - 86SER HG 1299 4.803 3.549 2.530 - 86SER C 1300 4.737 3.677 2.944 - 86SER O 1301 4.729 3.567 3.000 - 87ASP N 1302 4.783 3.786 3.000 - 87ASP H 1303 4.788 3.868 2.942 - 87ASP CA 1304 4.826 3.801 3.140 - 87ASP HA 1305 4.874 3.720 3.173 - 87ASP CB 1306 4.920 3.923 3.146 - 87ASP HB1 1307 4.999 3.902 3.088 - 87ASP HB2 1308 4.871 4.001 3.108 - 87ASP CG 1309 4.974 3.966 3.280 - 87ASP OD1 1310 4.932 3.932 3.393 - 87ASP OD2 1311 5.077 4.042 3.274 - 87ASP C 1312 4.698 3.828 3.220 - 87ASP O 1313 4.647 3.938 3.196 - 88ILE N 1314 4.671 3.747 3.321 - 88ILE H 1315 4.732 3.671 3.343 - 88ILE CA 1316 4.549 3.771 3.401 - 88ILE HA 1317 4.491 3.812 3.332 - 88ILE CB 1318 4.497 3.636 3.462 - 88ILE HB 1319 4.412 3.650 3.513 - 88ILE CG1 1320 4.590 3.582 3.574 - 88ILE HG11 1321 4.665 3.535 3.528 - 88ILE HG12 1322 4.625 3.662 3.622 - 88ILE CG2 1323 4.457 3.536 3.351 - 88ILE HG21 1324 4.424 3.451 3.392 - 88ILE HG22 1325 4.384 3.577 3.295 - 88ILE HG23 1326 4.536 3.517 3.293 - 88ILE CD 1327 4.534 3.485 3.681 - 88ILE HD1 1328 4.607 3.460 3.745 - 88ILE HD2 1329 4.460 3.529 3.731 - 88ILE HD3 1330 4.500 3.402 3.636 - 88ILE C 1331 4.556 3.876 3.511 - 88ILE O 1332 4.458 3.893 3.587 - 89THR N 1333 4.672 3.941 3.530 - 89THR H 1334 4.749 3.920 3.470 - 89THR CA 1335 4.689 4.039 3.636 - 89THR HA 1336 4.689 3.977 3.715 - 89THR CB 1337 4.825 4.121 3.625 - 89THR HB 1338 4.833 4.178 3.543 - 89THR OG1 1339 4.932 4.021 3.616 - 89THR HG1 1340 5.020 4.068 3.608 - 89THR CG2 1341 4.840 4.217 3.744 - 89THR HG21 1342 4.926 4.268 3.735 - 89THR HG22 1343 4.763 4.281 3.745 - 89THR HG23 1344 4.841 4.165 3.829 - 89THR C 1345 4.572 4.138 3.651 - 89THR O 1346 4.532 4.160 3.767 - 90ALA N 1347 4.549 4.210 3.543 - 90ALA H 1348 4.601 4.192 3.460 - 90ALA CA 1349 4.446 4.317 3.543 - 90ALA HA 1350 4.479 4.386 3.608 - 90ALA CB 1351 4.435 4.383 3.405 - 90ALA HB1 1352 4.365 4.455 3.408 - 90ALA HB2 1353 4.523 4.423 3.380 - 90ALA HB3 1354 4.409 4.314 3.337 - 90ALA C 1355 4.310 4.269 3.594 - 90ALA O 1356 4.235 4.329 3.674 - 91SER N 1357 4.273 4.154 3.537 - 91SER H 1358 4.335 4.112 3.471 - 91SER CA 1359 4.147 4.084 3.565 - 91SER HA 1360 4.076 4.149 3.541 - 91SER CB 1361 4.126 3.965 3.475 - 91SER HB1 1362 4.208 3.908 3.476 - 91SER HB2 1363 4.048 3.912 3.508 - 91SER OG 1364 4.100 3.995 3.341 - 91SER HG 1365 4.087 3.911 3.290 - 91SER C 1366 4.141 4.044 3.714 - 91SER O 1367 4.039 4.068 3.778 - 92VAL N 1368 4.248 3.983 3.762 - 92VAL H 1369 4.324 3.962 3.701 - 92VAL CA 1370 4.257 3.947 3.905 - 92VAL HA 1371 4.179 3.888 3.925 - 92VAL CB 1372 4.387 3.866 3.932 - 92VAL HB 1373 4.468 3.908 3.891 - 92VAL CG1 1374 4.411 3.861 4.082 - 92VAL HG11 1375 4.494 3.809 4.101 - 92VAL HG12 1376 4.420 3.954 4.117 - 92VAL HG13 1377 4.333 3.816 4.127 - 92VAL CG2 1378 4.376 3.729 3.868 - 92VAL HG21 1379 4.459 3.677 3.886 - 92VAL HG22 1380 4.297 3.681 3.907 - 92VAL HG23 1381 4.363 3.739 3.770 - 92VAL C 1382 4.246 4.073 3.993 - 92VAL O 1383 4.170 4.064 4.091 - 93ASN N 1384 4.318 4.178 3.958 - 93ASN H 1385 4.376 4.173 3.877 - 93ASN CA 1386 4.314 4.303 4.035 - 93ASN HA 1387 4.344 4.268 4.124 - 93ASN CB 1388 4.415 4.409 3.992 - 93ASN HB1 1389 4.411 4.419 3.892 - 93ASN HB2 1390 4.392 4.496 4.035 - 93ASN CG 1391 4.556 4.370 4.031 - 93ASN OD1 1392 4.653 4.429 3.979 - 93ASN ND2 1393 4.569 4.281 4.130 - 93ASN HD21 1394 4.488 4.243 4.174 - 93ASN HD22 1395 4.660 4.252 4.160 - 93ASN C 1396 4.173 4.365 4.047 - 93ASN O 1397 4.134 4.401 4.158 - 94CYS N 1398 4.108 4.362 3.934 - 94CYS H 1399 4.152 4.328 3.851 - 94CYS CA 1400 3.967 4.407 3.930 - 94CYS HA 1401 3.961 4.494 3.979 - 94CYS CB 1402 3.927 4.432 3.786 - 94CYS HB1 1403 3.998 4.493 3.749 - 94CYS HB2 1404 3.933 4.343 3.741 - 94CYS SG 1405 3.762 4.505 3.772 - 94CYS C 1406 3.876 4.315 4.009 - 94CYS O 1407 3.795 4.365 4.091 - 95ALA N 1408 3.892 4.185 3.993 - 95ALA H 1409 3.963 4.153 3.930 - 95ALA CA 1410 3.811 4.085 4.064 - 95ALA HA 1411 3.720 4.109 4.031 - 95ALA CB 1412 3.848 3.941 4.028 - 95ALA HB1 1413 3.789 3.879 4.079 - 95ALA HB2 1414 3.834 3.927 3.930 - 95ALA HB3 1415 3.943 3.924 4.052 - 95ALA C 1416 3.822 4.095 4.216 - 95ALA O 1417 3.720 4.080 4.285 - 96LYS N 1418 3.940 4.125 4.266 - 96LYS H 1419 4.019 4.128 4.204 - 96LYS CA 1420 3.961 4.153 4.409 - 96LYS HA 1421 3.928 4.070 4.453 - 96LYS CB 1422 4.108 4.173 4.444 - 96LYS HB1 1423 4.148 4.239 4.380 - 96LYS HB2 1424 4.114 4.209 4.538 - 96LYS CG 1425 4.185 4.041 4.437 - 96LYS HG1 1426 4.154 3.979 4.509 - 96LYS HG2 1427 4.170 3.999 4.348 - 96LYS CD 1428 4.334 4.069 4.455 - 96LYS HD1 1429 4.365 4.125 4.378 - 96LYS HD2 1430 4.346 4.120 4.540 - 96LYS CE 1431 4.418 3.944 4.461 - 96LYS HE1 1432 4.388 3.885 4.536 - 96LYS HE2 1433 4.412 3.893 4.375 - 96LYS NZ 1434 4.559 3.986 4.484 - 96LYS HZ1 1435 4.618 3.906 4.488 - 96LYS HZ2 1436 4.589 4.045 4.409 - 96LYS HZ3 1437 4.565 4.037 4.570 - 96LYS C 1438 3.878 4.274 4.458 - 96LYS O 1439 3.828 4.263 4.570 - 97LYS N 1440 3.864 4.372 4.372 - 97LYS H 1441 3.911 4.368 4.284 - 97LYS CA 1442 3.779 4.488 4.405 - 97LYS HA 1443 3.806 4.513 4.498 - 97LYS CB 1444 3.807 4.608 4.314 - 97LYS HB1 1445 3.787 4.581 4.220 - 97LYS HB2 1446 3.747 4.683 4.341 - 97LYS CG 1447 3.952 4.655 4.323 - 97LYS HG1 1448 3.970 4.685 4.417 - 97LYS HG2 1449 4.012 4.578 4.301 - 97LYS CD 1450 3.982 4.769 4.228 - 97LYS HD1 1451 3.946 4.747 4.137 - 97LYS HD2 1452 3.939 4.853 4.262 - 97LYS CE 1453 4.132 4.791 4.218 - 97LYS HE1 1454 4.171 4.803 4.309 - 97LYS HE2 1455 4.175 4.713 4.173 - 97LYS NZ 1456 4.155 4.914 4.138 - 97LYS HZ1 1457 4.253 4.931 4.130 - 97LYS HZ2 1458 4.115 4.903 4.047 - 97LYS HZ3 1459 4.111 4.992 4.183 - 97LYS C 1460 3.631 4.452 4.406 - 97LYS O 1461 3.555 4.494 4.494 - 98ILE N 1462 3.588 4.375 4.309 - 98ILE H 1463 3.654 4.343 4.241 - 98ILE CA 1464 3.450 4.331 4.294 - 98ILE HA 1465 3.397 4.416 4.296 - 98ILE CB 1466 3.429 4.262 4.157 - 98ILE HB 1467 3.494 4.187 4.149 - 98ILE CG1 1468 3.462 4.353 4.037 - 98ILE HG11 1469 3.396 4.427 4.036 - 98ILE HG12 1470 3.554 4.391 4.052 - 98ILE CG2 1471 3.287 4.201 4.149 - 98ILE HG21 1472 3.274 4.156 4.060 - 98ILE HG22 1473 3.275 4.133 4.222 - 98ILE HG23 1474 3.219 4.273 4.159 - 98ILE CD 1475 3.460 4.282 3.899 - 98ILE HD1 1476 3.483 4.348 3.828 - 98ILE HD2 1477 3.527 4.208 3.899 - 98ILE HD3 1478 3.369 4.245 3.882 - 98ILE C 1479 3.401 4.249 4.412 - 98ILE O 1480 3.304 4.287 4.480 - 99VAL N 1481 3.486 4.159 4.458 - 99VAL H 1482 3.578 4.155 4.421 - 99VAL CA 1483 3.447 4.063 4.563 - 99VAL HA 1484 3.353 4.032 4.546 - 99VAL CB 1485 3.538 3.939 4.553 - 99VAL HB 1486 3.542 3.909 4.458 - 99VAL CG1 1487 3.679 3.976 4.595 - 99VAL HG11 1488 3.738 3.895 4.588 - 99VAL HG12 1489 3.714 4.047 4.535 - 99VAL HG13 1490 3.678 4.009 4.689 - 99VAL CG2 1491 3.481 3.821 4.630 - 99VAL HG21 1492 3.543 3.743 4.622 - 99VAL HG22 1493 3.472 3.846 4.727 - 99VAL HG23 1494 3.392 3.797 4.593 - 99VAL C 1495 3.441 4.132 4.699 - 99VAL O 1496 3.372 4.083 4.790 - 100SER N 1497 3.519 4.237 4.708 - 100SER H 1498 3.572 4.265 4.629 - 100SER CA 1499 3.528 4.315 4.832 - 100SER HA 1500 3.521 4.252 4.910 - 100SER CB 1501 3.663 4.381 4.839 - 100SER HB1 1502 3.678 4.436 4.757 - 100SER HB2 1503 3.667 4.440 4.920 - 100SER OG 1504 3.769 4.288 4.849 - 100SER HG 1505 3.856 4.338 4.853 - 100SER C 1506 3.410 4.412 4.843 - 100SER O 1507 3.398 4.475 4.949 - 101ASP N 1508 3.329 4.422 4.742 - 101ASP H 1509 3.347 4.363 4.664 - 101ASP CA 1510 3.214 4.511 4.732 - 101ASP HA 1511 3.255 4.590 4.779 - 101ASP CB 1512 3.179 4.547 4.588 - 101ASP HB1 1513 3.258 4.527 4.530 - 101ASP HB2 1514 3.101 4.491 4.559 - 101ASP CG 1515 3.141 4.694 4.568 - 101ASP OD1 1516 3.223 4.784 4.594 - 101ASP OD2 1517 3.026 4.714 4.522 - 101ASP C 1518 3.090 4.480 4.815 - 101ASP O 1519 3.011 4.576 4.835 - 102GLY N 1520 3.070 4.356 4.856 - 102GLY H 1521 3.129 4.282 4.823 - 102GLY CA 1522 2.960 4.328 4.949 - 102GLY HA1 1523 3.000 4.317 5.040 - 102GLY HA2 1524 2.899 4.407 4.949 - 102GLY C 1525 2.879 4.203 4.917 - 102GLY O 1526 2.817 4.152 5.013 - 103ASN N 1527 2.878 4.162 4.791 - 103ASN H 1528 2.928 4.215 4.722 - 103ASN CA 1529 2.806 4.042 4.752 - 103ASN HA 1530 2.755 4.018 4.834 - 103ASN CB 1531 2.696 4.067 4.649 - 103ASN HB1 1532 2.672 4.164 4.651 - 103ASN HB2 1533 2.731 4.043 4.559 - 103ASN CG 1534 2.569 3.987 4.673 - 103ASN OD1 1535 2.549 3.920 4.777 - 103ASN ND2 1536 2.465 4.005 4.591 - 103ASN HD21 1537 2.472 4.070 4.516 - 103ASN HD22 1538 2.381 3.953 4.605 - 103ASN C 1539 2.897 3.922 4.727 - 103ASN O 1540 2.845 3.820 4.679 - 104GLY N 1541 3.022 3.933 4.767 - 104GLY H 1542 3.054 4.019 4.807 - 104GLY CA 1543 3.116 3.819 4.753 - 104GLY HA1 1544 3.207 3.847 4.781 - 104GLY HA2 1545 3.085 3.744 4.811 - 104GLY C 1546 3.115 3.776 4.606 - 104GLY O 1547 3.113 3.866 4.521 - 105MET N 1548 3.116 3.647 4.578 - 105MET H 1549 3.111 3.580 4.653 - 105MET CA 1550 3.126 3.599 4.439 - 105MET HA 1551 3.179 3.668 4.391 - 105MET CB 1552 3.202 3.467 4.430 - 105MET HB1 1553 3.165 3.404 4.499 - 105MET HB2 1554 3.188 3.428 4.339 - 105MET CG 1555 3.350 3.484 4.454 - 105MET HG1 1556 3.378 3.560 4.395 - 105MET HG2 1557 3.359 3.511 4.550 - 105MET SD 1558 3.436 3.328 4.416 - 105MET CE 1559 3.435 3.333 4.237 - 105MET HE1 1560 3.480 3.251 4.202 - 105MET HE2 1561 3.340 3.335 4.205 - 105MET HE3 1562 3.484 3.414 4.206 - 105MET C 1563 2.990 3.593 4.373 - 105MET O 1564 2.988 3.554 4.254 - 106ASN N 1565 2.888 3.646 4.441 - 106ASN H 1566 2.901 3.681 4.533 - 106ASN CA 1567 2.754 3.652 4.377 - 106ASN HA 1568 2.736 3.559 4.344 - 106ASN CB 1569 2.640 3.677 4.475 - 106ASN HB1 1570 2.663 3.756 4.533 - 106ASN HB2 1571 2.556 3.696 4.425 - 106ASN CG 1572 2.619 3.556 4.564 - 106ASN OD1 1573 2.582 3.449 4.511 - 106ASN ND2 1574 2.652 3.567 4.693 - 106ASN HD21 1575 2.690 3.653 4.727 - 106ASN HD22 1576 2.640 3.489 4.754 - 106ASN C 1577 2.755 3.745 4.256 - 106ASN O 1578 2.666 3.737 4.169 - 107ALA N 1579 2.860 3.827 4.247 - 107ALA H 1580 2.926 3.829 4.322 - 107ALA CA 1581 2.880 3.913 4.130 - 107ALA HA 1582 2.796 3.967 4.123 - 107ALA CB 1583 3.004 3.999 4.155 - 107ALA HB1 1584 3.019 4.059 4.076 - 107ALA HB2 1585 2.990 4.055 4.237 - 107ALA HB3 1586 3.084 3.940 4.168 - 107ALA C 1587 2.899 3.836 4.000 - 107ALA O 1588 2.871 3.891 3.893 - 108TRP N 1589 2.935 3.708 4.010 - 108TRP H 1590 2.952 3.669 4.101 - 108TRP CA 1591 2.951 3.624 3.891 - 108TRP HA 1592 2.956 3.685 3.812 - 108TRP CB 1593 3.082 3.545 3.901 - 108TRP HB1 1594 3.093 3.508 3.993 - 108TRP HB2 1595 3.081 3.469 3.835 - 108TRP CG 1596 3.198 3.636 3.870 - 108TRP CD1 1597 3.234 3.685 3.747 - 108TRP HD1 1598 3.190 3.662 3.660 - 108TRP CD2 1599 3.278 3.706 3.966 - 108TRP NE1 1600 3.339 3.772 3.762 - 108TRP HE1 1601 3.387 3.818 3.687 - 108TRP CE2 1602 3.369 3.786 3.894 - 108TRP CE3 1603 3.281 3.705 4.105 - 108TRP HE3 1604 3.217 3.649 4.157 - 108TRP CZ2 1605 3.466 3.860 3.959 - 108TRP HZ2 1606 3.533 3.914 3.907 - 108TRP CZ3 1607 3.375 3.782 4.170 - 108TRP HZ3 1608 3.378 3.784 4.270 - 108TRP CH2 1609 3.467 3.858 4.097 - 108TRP HH2 1610 3.535 3.912 4.146 - 108TRP C 1611 2.830 3.531 3.878 - 108TRP O 1612 2.822 3.444 3.966 - 109VAL N 1613 2.747 3.554 3.777 - 109VAL H 1614 2.766 3.625 3.709 - 109VAL CA 1615 2.625 3.472 3.769 - 109VAL HA 1616 2.585 3.480 3.861 - 109VAL CB 1617 2.513 3.528 3.681 - 109VAL HB 1618 2.488 3.616 3.723 - 109VAL CG1 1619 2.559 3.553 3.539 - 109VAL HG11 1620 2.483 3.589 3.485 - 109VAL HG12 1621 2.634 3.618 3.539 - 109VAL HG13 1622 2.589 3.466 3.498 - 109VAL CG2 1623 2.388 3.440 3.681 - 109VAL HG21 1624 2.319 3.482 3.622 - 109VAL HG22 1625 2.412 3.350 3.646 - 109VAL HG23 1626 2.352 3.432 3.774 - 109VAL C 1627 2.655 3.323 3.755 - 109VAL O 1628 2.590 3.243 3.826 - 110ALA N 1629 2.754 3.293 3.674 - 110ALA H 1630 2.805 3.368 3.632 - 110ALA CA 1631 2.795 3.155 3.643 - 110ALA HA 1632 2.710 3.111 3.615 - 110ALA CB 1633 2.884 3.140 3.521 - 110ALA HB1 1634 2.906 3.043 3.509 - 110ALA HB2 1635 2.836 3.174 3.441 - 110ALA HB3 1636 2.968 3.192 3.535 - 110ALA C 1637 2.848 3.086 3.768 - 110ALA O 1638 2.818 2.967 3.784 - 111TRP N 1639 2.910 3.160 3.856 - 111TRP H 1640 2.929 3.256 3.833 - 111TRP CA 1641 2.953 3.112 3.987 - 111TRP HA 1642 3.009 3.031 3.967 - 111TRP CB 1643 3.047 3.207 4.060 - 111TRP HB1 1644 3.130 3.220 4.006 - 111TRP HB2 1645 3.001 3.295 4.073 - 111TRP CG 1646 3.084 3.152 4.192 - 111TRP CD1 1647 3.184 3.060 4.216 - 111TRP HD1 1648 3.247 3.025 4.146 - 111TRP CD2 1649 3.018 3.171 4.317 - 111TRP NE1 1650 3.183 3.021 4.348 - 111TRP HE1 1651 3.248 2.958 4.391 - 111TRP CE2 1652 3.078 3.084 4.410 - 111TRP CE3 1653 2.916 3.258 4.358 - 111TRP HE3 1654 2.871 3.318 4.292 - 111TRP CZ2 1655 3.047 3.090 4.545 - 111TRP HZ2 1656 3.099 3.038 4.613 - 111TRP CZ3 1657 2.880 3.257 4.491 - 111TRP HZ3 1658 2.807 3.319 4.522 - 111TRP CH2 1659 2.942 3.173 4.583 - 111TRP HH2 1660 2.911 3.172 4.678 - 111TRP C 1661 2.832 3.070 4.072 - 111TRP O 1662 2.826 2.961 4.131 - 112ARG N 1663 2.742 3.166 4.090 - 112ARG H 1664 2.760 3.256 4.052 - 112ARG CA 1665 2.617 3.145 4.162 - 112ARG HA 1666 2.648 3.135 4.257 - 112ARG CB 1667 2.519 3.261 4.161 - 112ARG HB1 1668 2.471 3.255 4.074 - 112ARG HB2 1669 2.455 3.243 4.236 - 112ARG CG 1670 2.557 3.406 4.176 - 112ARG HG1 1671 2.609 3.418 4.261 - 112ARG HG2 1672 2.614 3.433 4.098 - 112ARG CD 1673 2.435 3.492 4.180 - 112ARG HD1 1674 2.366 3.447 4.237 - 112ARG HD2 1675 2.458 3.580 4.221 - 112ARG NE 1676 2.376 3.517 4.051 - 112ARG HE 1677 2.328 3.440 4.008 - 112ARG CZ 1678 2.377 3.632 3.981 - 112ARG NH1 1679 2.458 3.734 4.005 - 112ARG HH11 1680 2.524 3.729 4.080 - 112ARG HH12 1681 2.452 3.816 3.949 - 112ARG NH2 1682 2.270 3.663 3.907 - 112ARG HH21 1683 2.191 3.601 3.904 - 112ARG HH22 1684 2.269 3.748 3.854 - 112ARG C 1685 2.545 3.021 4.106 - 112ARG O 1686 2.498 2.941 4.189 - 113ASN N 1687 2.529 3.014 3.974 - 113ASN H 1688 2.574 3.081 3.915 - 113ASN CA 1689 2.444 2.908 3.916 - 113ASN HA 1690 2.364 2.909 3.975 - 113ASN CB 1691 2.395 2.940 3.775 - 113ASN HB1 1692 2.474 2.961 3.718 - 113ASN HB2 1693 2.348 2.859 3.740 - 113ASN CG 1694 2.298 3.058 3.769 - 113ASN OD1 1695 2.243 3.096 3.873 - 113ASN ND2 1696 2.282 3.118 3.651 - 113ASN HD21 1697 2.332 3.084 3.571 - 113ASN HD22 1698 2.220 3.195 3.643 - 113ASN C 1699 2.509 2.770 3.926 - 113ASN O 1700 2.443 2.667 3.948 - 114ARG N 1701 2.638 2.766 3.902 - 114ARG H 1702 2.689 2.852 3.907 - 114ARG CA 1703 2.714 2.646 3.871 - 114ARG HA 1704 2.647 2.573 3.888 - 114ARG CB 1705 2.760 2.653 3.725 - 114ARG HB1 1706 2.796 2.744 3.704 - 114ARG HB2 1707 2.832 2.585 3.708 - 114ARG CG 1708 2.638 2.623 3.637 - 114ARG HG1 1709 2.592 2.541 3.670 - 114ARG HG2 1710 2.574 2.700 3.642 - 114ARG CD 1711 2.671 2.602 3.494 - 114ARG HD1 1712 2.745 2.535 3.486 - 114ARG HD2 1713 2.591 2.568 3.445 - 114ARG NE 1714 2.713 2.730 3.437 - 114ARG HE 1715 2.770 2.790 3.493 - 114ARG CZ 1716 2.681 2.770 3.313 - 114ARG NH1 1717 2.636 2.685 3.221 - 114ARG HH11 1718 2.626 2.588 3.244 - 114ARG HH12 1719 2.612 2.717 3.130 - 114ARG NH2 1720 2.671 2.901 3.287 - 114ARG HH21 1721 2.689 2.968 3.360 - 114ARG HH22 1722 2.647 2.932 3.196 - 114ARG C 1723 2.824 2.606 3.966 - 114ARG O 1724 2.849 2.484 3.977 - 115CYS N 1725 2.872 2.699 4.044 - 115CYS H 1726 2.835 2.792 4.041 - 115CYS CA 1727 2.982 2.666 4.138 - 115CYS HA 1728 3.010 2.572 4.119 - 115CYS CB 1729 3.097 2.764 4.110 - 115CYS HB1 1730 3.061 2.853 4.136 - 115CYS HB2 1731 3.170 2.737 4.173 - 115CYS SG 1732 3.154 2.763 3.941 - 115CYS C 1733 2.943 2.655 4.283 - 115CYS O 1734 2.995 2.574 4.361 - 116LYS N 1735 2.869 2.754 4.329 - 116LYS H 1736 2.837 2.822 4.264 - 116LYS CA 1737 2.831 2.771 4.470 - 116LYS HA 1738 2.913 2.781 4.527 - 116LYS CB 1739 2.747 2.898 4.480 - 116LYS HB1 1740 2.805 2.977 4.458 - 116LYS HB2 1741 2.672 2.893 4.414 - 116LYS CG 1742 2.691 2.913 4.622 - 116LYS HG1 1743 2.661 2.824 4.655 - 116LYS HG2 1744 2.763 2.948 4.682 - 116LYS CD 1745 2.572 3.010 4.622 - 116LYS HD1 1746 2.586 3.080 4.552 - 116LYS HD2 1747 2.488 2.960 4.604 - 116LYS CE 1748 2.564 3.077 4.759 - 116LYS HE1 1749 2.560 3.006 4.830 - 116LYS HE2 1750 2.645 3.134 4.773 - 116LYS NZ 1751 2.443 3.163 4.772 - 116LYS HZ1 1752 2.442 3.205 4.863 - 116LYS HZ2 1753 2.446 3.235 4.702 - 116LYS HZ3 1754 2.361 3.108 4.759 - 116LYS C 1755 2.761 2.644 4.519 - 116LYS O 1756 2.680 2.585 4.446 - 117GLY N 1757 2.813 2.594 4.631 - 117GLY H 1758 2.893 2.637 4.672 - 117GLY CA 1759 2.754 2.475 4.694 - 117GLY HA1 1760 2.776 2.479 4.791 - 117GLY HA2 1761 2.655 2.481 4.682 - 117GLY C 1762 2.800 2.340 4.640 - 117GLY O 1763 2.748 2.235 4.683 - 118THR N 1764 2.887 2.342 4.541 - 118THR H 1765 2.915 2.431 4.503 - 118THR CA 1766 2.945 2.220 4.484 - 118THR HA 1767 2.887 2.144 4.515 - 118THR CB 1768 2.942 2.219 4.327 - 118THR HB 1769 2.955 2.128 4.286 - 118THR OG1 1770 3.054 2.302 4.283 - 118THR HG1 1771 3.056 2.305 4.183 - 118THR CG2 1772 2.808 2.272 4.274 - 118THR HG21 1773 2.808 2.271 4.174 - 118THR HG22 1774 2.733 2.215 4.308 - 118THR HG23 1775 2.794 2.366 4.306 - 118THR C 1776 3.085 2.200 4.543 - 118THR O 1777 3.130 2.274 4.632 - 119ASP N 1778 3.137 2.083 4.510 - 119ASP H 1779 3.080 2.018 4.460 - 119ASP CA 1780 3.275 2.045 4.543 - 119ASP HA 1781 3.294 2.075 4.636 - 119ASP CB 1782 3.291 1.893 4.541 - 119ASP HB1 1783 3.227 1.853 4.606 - 119ASP HB2 1784 3.272 1.859 4.449 - 119ASP CG 1785 3.433 1.852 4.579 - 119ASP OD1 1786 3.503 1.925 4.650 - 119ASP OD2 1787 3.470 1.737 4.547 - 119ASP C 1788 3.369 2.116 4.445 - 119ASP O 1789 3.416 2.057 4.345 - 120VAL N 1790 3.397 2.241 4.476 - 120VAL H 1791 3.354 2.280 4.558 - 120VAL CA 1792 3.487 2.326 4.398 - 120VAL HA 1793 3.454 2.308 4.305 - 120VAL CB 1794 3.470 2.475 4.430 - 120VAL HB 1795 3.538 2.527 4.377 - 120VAL CG1 1796 3.334 2.527 4.385 - 120VAL HG11 1797 3.326 2.625 4.408 - 120VAL HG12 1798 3.324 2.515 4.287 - 120VAL HG13 1799 3.261 2.477 4.432 - 120VAL CG2 1800 3.507 2.510 4.572 - 120VAL HG21 1801 3.494 2.608 4.587 - 120VAL HG22 1802 3.448 2.459 4.635 - 120VAL HG23 1803 3.602 2.486 4.589 - 120VAL C 1804 3.632 2.282 4.397 - 120VAL O 1805 3.708 2.322 4.308 - 121GLN N 1806 3.668 2.205 4.498 - 121GLN H 1807 3.603 2.190 4.572 - 121GLN CA 1808 3.800 2.140 4.506 - 121GLN HA 1809 3.869 2.213 4.501 - 121GLN CB 1810 3.807 2.067 4.640 - 121GLN HB1 1811 3.754 2.117 4.709 - 121GLN HB2 1812 3.770 1.974 4.630 - 121GLN CG 1813 3.951 2.058 4.684 - 121GLN HG1 1814 3.993 1.977 4.643 - 121GLN HG2 1815 4.000 2.140 4.653 - 121GLN CD 1816 3.960 2.050 4.834 - 121GLN OE1 1817 4.035 2.125 4.895 - 121GLN NE2 1818 3.886 1.949 4.882 - 121GLN HE21 1819 3.835 1.891 4.819 - 121GLN HE22 1820 3.883 1.932 4.981 - 121GLN C 1821 3.830 2.048 4.388 - 121GLN O 1822 3.946 2.029 4.349 - 122ALA N 1823 3.728 1.989 4.325 - 122ALA H 1824 3.638 1.995 4.368 - 122ALA CA 1825 3.737 1.917 4.198 - 122ALA HA 1826 3.786 1.833 4.223 - 122ALA CB 1827 3.598 1.886 4.145 - 122ALA HB1 1828 3.605 1.837 4.059 - 122ALA HB2 1829 3.549 1.830 4.212 - 122ALA HB3 1830 3.548 1.972 4.131 - 122ALA C 1831 3.817 1.991 4.090 - 122ALA O 1832 3.901 1.933 4.019 - 123TRP N 1833 3.800 2.124 4.091 - 123TRP H 1834 3.739 2.164 4.159 - 123TRP CA 1835 3.868 2.212 3.995 - 123TRP HA 1836 3.856 2.168 3.906 - 123TRP CB 1837 3.801 2.349 4.002 - 123TRP HB1 1838 3.799 2.382 4.096 - 123TRP HB2 1839 3.850 2.414 3.944 - 123TRP CG 1840 3.660 2.335 3.952 - 123TRP CD1 1841 3.546 2.323 4.026 - 123TRP HD1 1842 3.543 2.324 4.126 - 123TRP CD2 1843 3.622 2.317 3.815 - 123TRP NE1 1844 3.438 2.308 3.944 - 123TRP HE1 1845 3.343 2.303 3.975 - 123TRP CE2 1846 3.481 2.301 3.815 - 123TRP CE3 1847 3.693 2.309 3.695 - 123TRP HE3 1848 3.793 2.313 3.694 - 123TRP CZ2 1849 3.409 2.280 3.698 - 123TRP HZ2 1850 3.310 2.270 3.699 - 123TRP CZ3 1851 3.620 2.295 3.578 - 123TRP HZ3 1852 3.668 2.299 3.491 - 123TRP CH2 1853 3.481 2.275 3.580 - 123TRP HH2 1854 3.434 2.256 3.494 - 123TRP C 1855 4.020 2.220 4.006 - 123TRP O 1856 4.089 2.256 3.908 - 124ILE N 1857 4.072 2.189 4.122 - 124ILE H 1858 4.011 2.163 4.197 - 124ILE CA 1859 4.217 2.191 4.147 - 124ILE HA 1860 4.255 2.213 4.057 - 124ILE CB 1861 4.248 2.302 4.253 - 124ILE HB 1862 4.347 2.312 4.266 - 124ILE CG1 1863 4.194 2.260 4.390 - 124ILE HG11 1864 4.101 2.297 4.398 - 124ILE HG12 1865 4.190 2.160 4.392 - 124ILE CG2 1866 4.200 2.442 4.206 - 124ILE HG21 1867 4.222 2.511 4.276 - 124ILE HG22 1868 4.247 2.466 4.120 - 124ILE HG23 1869 4.102 2.440 4.191 - 124ILE CD 1870 4.271 2.306 4.516 - 124ILE HD1 1871 4.225 2.272 4.598 - 124ILE HD2 1872 4.364 2.269 4.513 - 124ILE HD3 1873 4.274 2.406 4.519 - 124ILE C 1874 4.284 2.058 4.169 - 124ILE O 1875 4.408 2.051 4.180 - 125ARG N 1876 4.206 1.952 4.180 - 125ARG H 1877 4.107 1.965 4.175 - 125ARG CA 1878 4.257 1.815 4.199 - 125ARG HA 1879 4.320 1.818 4.277 - 125ARG CB 1880 4.146 1.717 4.232 - 125ARG HB1 1881 4.065 1.741 4.178 - 125ARG HB2 1882 4.176 1.625 4.208 - 125ARG CG 1883 4.110 1.722 4.382 - 125ARG HG1 1884 4.193 1.720 4.437 - 125ARG HG2 1885 4.058 1.805 4.402 - 125ARG CD 1886 4.026 1.601 4.415 - 125ARG HD1 1887 3.979 1.568 4.333 - 125ARG HD2 1888 4.083 1.529 4.453 - 125ARG NE 1889 3.926 1.637 4.514 - 125ARG HE 1890 3.961 1.646 4.607 - 125ARG CZ 1891 3.796 1.661 4.500 - 125ARG NH1 1892 3.731 1.631 4.388 - 125ARG HH11 1893 3.781 1.589 4.311 - 125ARG HH12 1894 3.634 1.650 4.380 - 125ARG NH2 1895 3.737 1.717 4.606 - 125ARG HH21 1896 3.791 1.737 4.688 - 125ARG HH22 1897 3.639 1.738 4.604 - 125ARG C 1898 4.329 1.773 4.071 - 125ARG O 1899 4.282 1.796 3.958 - 126GLY N 1900 4.448 1.719 4.091 - 126GLY H 1901 4.484 1.712 4.184 - 126GLY CA 1902 4.527 1.668 3.977 - 126GLY HA1 1903 4.572 1.583 4.005 - 126GLY HA2 1904 4.465 1.649 3.901 - 126GLY C 1905 4.631 1.769 3.933 - 126GLY O 1906 4.720 1.735 3.852 - 127CYS N 1907 4.632 1.884 3.997 - 127CYS H 1908 4.567 1.897 4.072 - 127CYS CA 1909 4.721 1.995 3.963 - 127CYS HA 1910 4.756 1.979 3.871 - 127CYS CB 1911 4.643 2.125 3.966 - 127CYS HB1 1912 4.619 2.133 4.063 - 127CYS HB2 1913 4.713 2.193 3.944 - 127CYS SG 1914 4.499 2.144 3.861 - 127CYS C 1915 4.840 2.000 4.060 - 127CYS O 1916 4.819 1.989 4.181 - 128ARG N 1917 4.957 2.031 4.006 - 128ARG H 1918 4.964 2.037 3.907 - 128ARG CA 1919 5.075 2.058 4.089 - 128ARG HA 1920 5.064 2.009 4.175 - 128ARG CB 1921 5.203 1.992 4.038 - 128ARG HB1 1922 5.198 1.987 3.938 - 128ARG HB2 1923 5.281 2.049 4.065 - 128ARG CG 1924 5.221 1.851 4.095 - 128ARG HG1 1925 5.132 1.805 4.101 - 128ARG HG2 1926 5.282 1.798 4.035 - 128ARG CD 1927 5.281 1.853 4.232 - 128ARG HD1 1928 5.233 1.921 4.288 - 128ARG HD2 1929 5.272 1.763 4.274 - 128ARG NE 1930 5.423 1.888 4.231 - 128ARG HE 1931 5.481 1.830 4.174 - 128ARG CZ 1932 5.484 1.988 4.295 - 128ARG NH1 1933 5.422 2.069 4.382 - 128ARG HH11 1934 5.325 2.056 4.401 - 128ARG HH12 1935 5.473 2.142 4.428 - 128ARG NH2 1936 5.611 2.017 4.264 - 128ARG HH21 1937 5.659 1.965 4.194 - 128ARG HH22 1938 5.658 2.092 4.312 - 128ARG C 1939 5.080 2.206 4.125 - 128ARG O 1940 5.096 2.291 4.036 - 129LEU N 1941 5.027 2.233 4.244 - 129LEU H 1942 4.999 2.157 4.302 - 129LEU CA 1943 5.007 2.370 4.294 - 129LEU HA 1944 5.026 2.434 4.219 - 129LEU CB 1945 4.862 2.396 4.332 - 129LEU HB1 1946 4.823 2.308 4.360 - 129LEU HB2 1947 4.861 2.458 4.409 - 129LEU CG 1948 4.767 2.454 4.229 - 129LEU HG 1949 4.768 2.553 4.239 - 129LEU CD1 1950 4.809 2.428 4.086 - 129LEU HD11 1951 4.743 2.469 4.024 - 129LEU HD12 1952 4.899 2.468 4.070 - 129LEU HD13 1953 4.814 2.329 4.070 - 129LEU CD2 1954 4.629 2.394 4.256 - 129LEU HD21 1955 4.564 2.431 4.189 - 129LEU HD22 1956 4.633 2.295 4.247 - 129LEU HD23 1957 4.600 2.419 4.348 - 129LEU C 1958 5.110 2.400 4.404 - 129LEU O1 1959 5.071 2.390 4.523 - 129LEU O2 1960 5.221 2.430 4.358 - 130HOH OW 1961 3.241 5.168 3.001 - 130HOH HW1 1962 3.323 5.168 3.059 - 130HOH HW2 1963 3.160 5.168 3.059 - 131HOH OW 1964 4.097 3.804 3.062 - 131HOH HW1 1965 4.179 3.804 3.120 - 131HOH HW2 1966 4.097 3.885 3.005 - 132HOH OW 1967 3.923 2.496 4.646 - 132HOH HW1 1968 4.005 2.496 4.703 - 132HOH HW2 1969 3.923 2.414 4.588 - 133HOH OW 1970 3.136 5.395 2.850 - 133HOH HW1 1971 3.055 5.395 2.908 - 133HOH HW2 1972 3.136 5.477 2.793 - 134HOH OW 1973 3.822 3.924 3.300 - 134HOH HW1 1974 3.740 3.924 3.358 - 134HOH HW2 1975 3.822 3.842 3.242 - 135HOH OW 1976 3.844 4.938 2.618 - 135HOH HW1 1977 3.844 5.020 2.560 - 135HOH HW2 1978 3.844 4.856 2.560 - 136HOH OW 1979 2.979 4.793 2.559 - 136HOH HW1 1980 3.060 4.793 2.617 - 136HOH HW2 1981 2.897 4.793 2.617 - 137HOH OW 1982 5.030 2.947 3.529 - 137HOH HW1 1983 5.111 2.947 3.587 - 137HOH HW2 1984 5.030 3.029 3.471 - 138HOH OW 1985 4.368 4.068 3.263 - 138HOH HW1 1986 4.449 4.068 3.321 - 138HOH HW2 1987 4.368 3.986 3.205 - 139HOH OW 1988 3.585 2.892 5.017 - 139HOH HW1 1989 3.503 2.892 5.074 - 139HOH HW2 1990 3.585 2.973 4.959 - 140HOH OW 1991 4.111 2.267 3.085 - 140HOH HW1 1992 4.029 2.267 3.143 - 140HOH HW2 1993 4.111 2.185 3.028 - 141HOH OW 1994 3.245 5.166 3.430 - 141HOH HW1 1995 3.245 5.248 3.372 - 141HOH HW2 1996 3.245 5.084 3.372 - 142HOH OW 1997 3.037 5.714 2.563 - 142HOH HW1 1998 3.119 5.714 2.621 - 142HOH HW2 1999 2.955 5.714 2.621 - 143HOH OW 2000 4.347 3.820 3.093 - 143HOH HW1 2001 4.429 3.820 3.151 - 143HOH HW2 2002 4.347 3.901 3.035 - 144HOH OW 2003 2.540 4.576 3.314 - 144HOH HW1 2004 2.622 4.576 3.372 - 144HOH HW2 2005 2.540 4.494 3.257 - 145HOH OW 2006 3.035 4.155 4.562 - 145HOH HW1 2007 2.954 4.155 4.619 - 145HOH HW2 2008 3.035 4.236 4.504 - 146HOH OW 2009 5.003 2.416 3.666 - 146HOH HW1 2010 4.921 2.416 3.724 - 146HOH HW2 2011 5.003 2.334 3.608 - 147HOH OW 2012 4.177 4.731 3.923 - 147HOH HW1 2013 4.177 4.812 3.865 - 147HOH HW2 2014 4.177 4.649 3.865 - 148HOH OW 2015 5.863 2.058 4.301 - 148HOH HW1 2016 5.944 2.058 4.359 - 148HOH HW2 2017 5.781 2.058 4.359 - 149HOH OW 2018 2.343 4.652 2.333 - 149HOH HW1 2019 2.425 4.652 2.391 - 149HOH HW2 2020 2.343 4.734 2.275 - 150HOH OW 2021 3.191 2.246 4.071 - 150HOH HW1 2022 3.273 2.246 4.129 - 150HOH HW2 2023 3.191 2.164 4.014 - 151HOH OW 2024 2.499 3.011 3.447 - 151HOH HW1 2025 2.418 3.011 3.505 - 151HOH HW2 2026 2.499 3.093 3.389 - 152HOH OW 2027 2.111 3.321 3.971 - 152HOH HW1 2028 2.029 3.321 4.029 - 152HOH HW2 2029 2.111 3.239 3.914 - 153HOH OW 2030 2.466 5.054 3.086 - 153HOH HW1 2031 2.466 5.136 3.028 - 153HOH HW2 2032 2.466 4.973 3.028 - 154HOH OW 2033 1.963 3.585 4.010 - 154HOH HW1 2034 2.045 3.585 4.068 - 154HOH HW2 2035 1.882 3.585 4.068 - 155HOH OW 2036 5.305 2.960 3.952 - 155HOH HW1 2037 5.387 2.960 4.010 - 155HOH HW2 2038 5.305 3.041 3.894 - 156HOH OW 2039 4.101 2.470 2.856 - 156HOH HW1 2040 4.183 2.470 2.914 - 156HOH HW2 2041 4.101 2.388 2.798 - 157HOH OW 2042 4.540 3.123 5.184 - 157HOH HW1 2043 4.459 3.123 5.242 - 157HOH HW2 2044 4.540 3.205 5.127 - 158HOH OW 2045 4.692 4.212 3.298 - 158HOH HW1 2046 4.610 4.212 3.356 - 158HOH HW2 2047 4.692 4.131 3.241 - 159HOH OW 2048 3.969 5.436 3.038 - 159HOH HW1 2049 3.969 5.518 2.980 - 159HOH HW2 2050 3.969 5.354 2.980 - 160HOH OW 2051 3.290 5.599 2.902 - 160HOH HW1 2052 3.372 5.599 2.959 - 160HOH HW2 2053 3.209 5.599 2.959 - 161HOH OW 2054 4.281 4.587 3.730 - 161HOH HW1 2055 4.363 4.587 3.787 - 161HOH HW2 2056 4.281 4.669 3.672 - 162HOH OW 2057 3.859 5.235 2.707 - 162HOH HW1 2058 3.941 5.235 2.765 - 162HOH HW2 2059 3.859 5.153 2.649 - 163HOH OW 2060 3.254 1.961 4.108 - 163HOH HW1 2061 3.173 1.961 4.165 - 163HOH HW2 2062 3.254 2.043 4.050 - 164HOH OW 2063 4.049 5.398 3.249 - 164HOH HW1 2064 3.967 5.398 3.306 - 164HOH HW2 2065 4.049 5.317 3.191 - 165HOH OW 2066 3.086 4.116 2.166 - 165HOH HW1 2067 3.086 4.197 2.108 - 165HOH HW2 2068 3.086 4.034 2.108 - 166HOH OW 2069 4.674 3.253 4.645 - 166HOH HW1 2070 4.756 3.253 4.703 - 166HOH HW2 2071 4.593 3.253 4.703 - 167HOH OW 2072 5.132 2.910 4.183 - 167HOH HW1 2073 5.213 2.910 4.241 - 167HOH HW2 2074 5.132 2.992 4.126 - 168HOH OW 2075 3.232 5.136 3.231 - 168HOH HW1 2076 3.314 5.136 3.289 - 168HOH HW2 2077 3.232 5.054 3.173 - 169HOH OW 2078 3.196 4.084 4.979 - 169HOH HW1 2079 3.115 4.084 5.037 - 169HOH HW2 2080 3.196 4.166 4.922 - 170HOH OW 2081 3.976 1.941 3.316 - 170HOH HW1 2082 3.894 1.941 3.373 - 170HOH HW2 2083 3.976 1.860 3.258 - 171HOH OW 2084 5.195 2.628 4.166 - 171HOH HW1 2085 5.195 2.709 4.108 - 171HOH HW2 2086 5.195 2.546 4.108 - 172HOH OW 2087 4.591 2.957 2.358 - 172HOH HW1 2088 4.672 2.957 2.415 - 172HOH HW2 2089 4.509 2.957 2.415 - 173HOH OW 2090 4.439 3.747 2.509 - 173HOH HW1 2091 4.521 3.747 2.567 - 173HOH HW2 2092 4.439 3.829 2.452 - 174HOH OW 2093 4.641 4.416 3.088 - 174HOH HW1 2094 4.722 4.416 3.146 - 174HOH HW2 2095 4.641 4.334 3.031 - 175HOH OW 2096 4.630 2.021 4.413 - 175HOH HW1 2097 4.548 2.021 4.470 - 175HOH HW2 2098 4.630 2.103 4.355 - 176HOH OW 2099 1.829 4.833 2.512 - 176HOH HW1 2100 1.748 4.833 2.570 - 176HOH HW2 2101 1.829 4.751 2.455 - 177HOH OW 2102 4.895 3.538 3.401 - 177HOH HW1 2103 4.895 3.620 3.344 - 177HOH HW2 2104 4.895 3.456 3.344 - 178HOH OW 2105 3.111 4.189 3.613 - 178HOH HW1 2106 3.192 4.189 3.670 - 178HOH HW2 2107 3.029 4.189 3.670 - 179HOH OW 2108 3.122 2.743 4.667 - 179HOH HW1 2109 3.204 2.743 4.725 - 179HOH HW2 2110 3.122 2.825 4.609 - 180HOH OW 2111 4.971 2.084 3.696 - 180HOH HW1 2112 5.053 2.084 3.754 - 180HOH HW2 2113 4.971 2.003 3.638 - 181HOH OW 2114 2.148 2.689 4.077 - 181HOH HW1 2115 2.066 2.689 4.134 - 181HOH HW2 2116 2.148 2.770 4.019 - 182HOH OW 2117 2.935 4.024 3.432 - 182HOH HW1 2118 2.854 4.024 3.489 - 182HOH HW2 2119 2.935 3.942 3.374 - 183HOH OW 2120 3.177 2.708 3.000 - 183HOH HW1 2121 3.177 2.790 2.942 - 183HOH HW2 2122 3.177 2.627 2.942 - 184HOH OW 2123 3.212 4.343 5.179 - 184HOH HW1 2124 3.293 4.343 5.237 - 184HOH HW2 2125 3.130 4.343 5.237 - 185HOH OW 2126 3.165 5.031 4.492 - 185HOH HW1 2127 3.247 5.031 4.549 - 185HOH HW2 2128 3.165 5.113 4.434 - 186HOH OW 2129 4.295 4.473 4.351 - 186HOH HW1 2130 4.376 4.473 4.408 - 186HOH HW2 2131 4.295 4.392 4.293 - 187HOH OW 2132 2.855 3.704 3.525 - 187HOH HW1 2133 2.774 3.704 3.583 - 187HOH HW2 2134 2.855 3.786 3.467 - 188HOH OW 2135 2.377 2.729 4.393 - 188HOH HW1 2136 2.295 2.729 4.451 - 188HOH HW2 2137 2.377 2.648 4.335 - 189HOH OW 2138 2.809 3.964 2.202 - 189HOH HW1 2139 2.809 4.046 2.145 - 189HOH HW2 2140 2.809 3.883 2.145 - 190HOH OW 2141 2.628 5.068 2.422 - 190HOH HW1 2142 2.710 5.068 2.479 - 190HOH HW2 2143 2.547 5.068 2.479 - 191HOH OW 2144 2.518 2.612 4.225 - 191HOH HW1 2145 2.599 2.612 4.282 - 191HOH HW2 2146 2.518 2.694 4.167 - 192HOH OW 2147 2.633 5.797 2.959 - 192HOH HW1 2148 2.714 5.797 3.017 - 192HOH HW2 2149 2.633 5.715 2.901 - 193HOH OW 2150 2.397 4.292 3.243 - 193HOH HW1 2151 2.316 4.292 3.301 - 193HOH HW2 2152 2.397 4.374 3.185 - 194HOH OW 2153 3.718 5.639 3.352 - 194HOH HW1 2154 3.636 5.639 3.410 - 194HOH HW2 2155 3.718 5.558 3.294 - 195HOH OW 2156 3.846 2.548 2.756 - 195HOH HW1 2157 3.846 2.630 2.699 - 195HOH HW2 2158 3.846 2.467 2.699 - 196HOH OW 2159 3.259 5.643 3.928 - 196HOH HW1 2160 3.341 5.643 3.986 - 196HOH HW2 2161 3.178 5.643 3.986 - 197HOH OW 2162 4.955 3.380 3.031 - 197HOH HW1 2163 5.037 3.380 3.089 - 197HOH HW2 2164 4.955 3.462 2.973 - 198HOH OW 2165 2.145 4.348 3.044 - 198HOH HW1 2166 2.227 4.348 3.102 - 198HOH HW2 2167 2.145 4.266 2.987 - 199HOH OW 2168 2.566 2.521 3.084 - 199HOH HW1 2169 2.485 2.521 3.142 - 199HOH HW2 2170 2.566 2.603 3.026 - 200HOH OW 2171 3.651 4.968 2.381 - 200HOH HW1 2172 3.570 4.968 2.439 - 200HOH HW2 2173 3.651 4.886 2.323 - 201HOH OW 2174 3.487 4.759 4.823 - 201HOH HW1 2175 3.487 4.841 4.766 - 201HOH HW2 2176 3.487 4.678 4.766 - 202HOH OW 2177 3.377 3.680 5.273 - 202HOH HW1 2178 3.459 3.680 5.331 - 202HOH HW2 2179 3.295 3.680 5.331 - 203HOH OW 2180 2.156 3.283 4.168 - 203HOH HW1 2181 2.238 3.283 4.225 - 203HOH HW2 2182 2.156 3.365 4.110 - 204HOH OW 2183 2.867 3.537 3.182 - 204HOH HW1 2184 2.948 3.537 3.240 - 204HOH HW2 2185 2.867 3.455 3.124 - 205HOH OW 2186 3.608 4.758 2.431 - 205HOH HW1 2187 3.526 4.758 2.489 - 205HOH HW2 2188 3.608 4.839 2.373 - 206HOH OW 2189 4.624 2.125 4.667 - 206HOH HW1 2190 4.542 2.125 4.725 - 206HOH HW2 2191 4.624 2.044 4.609 - 207HOH OW 2192 5.274 3.546 4.471 - 207HOH HW1 2193 5.274 3.628 4.413 - 207HOH HW2 2194 5.274 3.465 4.413 - 208G5E C1 2195 6.456 3.250 2.707 - 208G5E C2 2196 6.330 3.283 2.656 - 208G5E C3 2197 6.321 3.361 2.541 - 208G5E C7 2198 6.426 3.498 2.362 - 208G5E C10 2199 6.449 3.677 2.236 - 208G5E C12 2200 6.570 3.684 2.448 - 208G5E C13 2201 6.707 3.692 2.422 - 208G5E C14 2202 6.793 3.751 2.516 - 208G5E C15 2203 6.742 3.801 2.635 - 208G5E C16 2204 6.605 3.793 2.661 - 208G5E C4 2205 6.438 3.406 2.478 - 208G5E C5 2206 6.564 3.375 2.531 - 208G5E C6 2207 6.572 3.297 2.645 - 208G5E N8 2208 6.353 3.478 2.256 - 208G5E N9 2209 6.368 3.590 2.173 - 208G5E N11 2210 6.485 3.623 2.353 - 208G5E C17 2211 6.519 3.734 2.568 - 208G5E S18 2212 6.498 3.829 2.176 - 208G5E F19 2213 6.755 3.642 2.306 - 208G5E O20 2214 6.199 3.392 2.489 - 208G5E O21 2215 6.465 3.175 2.819 - 7.33925 7.33925 7.33925 + 113 + 1LYS N 1 2.081 2.649 1.487 + 1LYS H1 2 2.157 2.703 1.449 + 1LYS H2 3 2.015 2.629 1.415 + 1LYS H3 4 2.037 2.701 1.560 + 1LYS CA 5 2.134 2.522 1.542 + 1LYS HA 6 2.178 2.470 1.469 + 1LYS CB 7 2.232 2.559 1.654 + 1LYS HB1 8 2.308 2.610 1.615 + 1LYS HB2 9 2.184 2.616 1.721 + 1LYS CG 10 2.290 2.440 1.729 + 1LYS HG1 11 2.221 2.404 1.791 + 1LYS HG2 12 2.315 2.369 1.662 + 1LYS CD 13 2.414 2.480 1.808 + 1LYS HD1 14 2.490 2.498 1.745 + 1LYS HD2 15 2.394 2.562 1.861 + 1LYS CE 16 2.451 2.366 1.901 + 1LYS HE1 17 2.386 2.361 1.977 + 1LYS HE2 18 2.451 2.279 1.852 + 1LYS NZ 19 2.587 2.392 1.955 + 1LYS HZ1 20 2.614 2.318 2.017 + 1LYS HZ2 21 2.653 2.397 1.879 + 1LYS HZ3 22 2.587 2.479 2.005 + 1LYS C 23 2.019 2.441 1.601 + 1LYS O 24 1.940 2.496 1.677 + 2VAL N 25 2.019 2.311 1.581 + 2VAL H 26 2.081 2.275 1.511 + 2VAL CA 27 1.935 2.215 1.652 + 2VAL HA 28 1.862 2.267 1.695 + 2VAL CB 29 1.859 2.118 1.562 + 2VAL HB 30 1.931 2.067 1.515 + 2VAL CG1 31 1.770 2.023 1.642 + 2VAL HG11 32 1.722 1.962 1.579 + 2VAL HG12 33 1.827 1.970 1.704 + 2VAL HG13 34 1.703 2.076 1.694 + 2VAL CG2 35 1.774 2.186 1.456 + 2VAL HG21 36 1.728 2.117 1.401 + 2VAL HG22 37 1.707 2.245 1.500 + 2VAL HG23 38 1.833 2.242 1.397 + 2VAL C 39 2.025 2.146 1.756 + 2VAL O 40 2.121 2.076 1.719 + 3PHE N 41 1.994 2.170 1.881 + 3PHE H 42 1.920 2.234 1.901 + 3PHE CA 43 2.064 2.105 1.993 + 3PHE HA 44 2.160 2.112 1.968 + 3PHE CB 45 2.042 2.178 2.126 + 3PHE HB1 46 1.950 2.217 2.127 + 3PHE HB2 47 2.051 2.113 2.201 + 3PHE CG 48 2.139 2.289 2.147 + 3PHE CD1 49 2.112 2.420 2.105 + 3PHE HD1 50 2.026 2.440 2.058 + 3PHE CD2 51 2.245 2.271 2.238 + 3PHE HD2 52 2.258 2.181 2.280 + 3PHE CE1 53 2.203 2.523 2.128 + 3PHE HE1 54 2.193 2.610 2.081 + 3PHE CE2 55 2.332 2.374 2.269 + 3PHE HE2 56 2.411 2.357 2.328 + 3PHE CZ 57 2.309 2.502 2.218 + 3PHE HZ 58 2.367 2.579 2.246 + 3PHE C 59 2.019 1.959 2.008 + 3PHE O 60 1.897 1.931 1.999 + 4GLY N 61 2.117 1.879 2.052 + 4GLY H 62 2.212 1.910 2.053 + 4GLY CA 63 2.082 1.743 2.098 + 4GLY HA1 64 2.007 1.707 2.042 + 4GLY HA2 65 2.161 1.683 2.091 + 4GLY C 66 2.037 1.757 2.243 + 4GLY O 67 2.075 1.855 2.307 + 5ARG N 68 1.950 1.669 2.288 + 5ARG H 69 1.916 1.599 2.225 + 5ARG CA 70 1.901 1.669 2.426 + 5ARG HA 71 1.843 1.749 2.433 + 5ARG CB 72 1.821 1.541 2.452 + 5ARG HB1 73 1.745 1.537 2.388 + 5ARG HB2 74 1.881 1.462 2.438 + 5ARG CG 75 1.766 1.535 2.593 + 5ARG HG1 76 1.842 1.532 2.658 + 5ARG HG2 77 1.710 1.616 2.610 + 5ARG CD 78 1.683 1.415 2.613 + 5ARG HD1 79 1.649 1.414 2.707 + 5ARG HD2 80 1.605 1.420 2.550 + 5ARG NE 81 1.751 1.290 2.589 + 5ARG HE 82 1.747 1.255 2.496 + 5ARG CZ 83 1.818 1.216 2.675 + 5ARG NH1 84 1.829 1.248 2.804 + 5ARG HH11 85 1.784 1.331 2.838 + 5ARG HH12 86 1.881 1.190 2.866 + 5ARG NH2 87 1.870 1.099 2.632 + 5ARG HH21 88 1.856 1.070 2.538 + 5ARG HH22 89 1.921 1.041 2.695 + 5ARG C 90 2.012 1.688 2.529 + 5ARG O1 91 2.012 1.780 2.615 + 5ARG O2 92 1.975 1.689 2.660 + 6G5E C1 93 6.456 3.250 2.707 + 6G5E C2 94 6.330 3.283 2.656 + 6G5E C3 95 6.321 3.361 2.541 + 6G5E C7 96 6.426 3.498 2.362 + 6G5E C10 97 6.449 3.677 2.236 + 6G5E C12 98 6.570 3.684 2.448 + 6G5E C13 99 6.707 3.692 2.422 + 6G5E C14 100 6.793 3.751 2.516 + 6G5E C15 101 6.742 3.801 2.635 + 6G5E C16 102 6.605 3.793 2.661 + 6G5E C4 103 6.438 3.406 2.478 + 6G5E C5 104 6.564 3.375 2.531 + 6G5E C6 105 6.572 3.297 2.645 + 6G5E N8 106 6.353 3.478 2.256 + 6G5E N9 107 6.368 3.590 2.173 + 6G5E N11 108 6.485 3.623 2.353 + 6G5E C17 109 6.519 3.734 2.568 + 6G5E S18 110 6.498 3.829 2.176 + 6G5E F19 111 6.755 3.642 2.306 + 6G5E O20 112 6.199 3.392 2.489 + 6G5E O21 113 6.465 3.175 2.819 + 4.09123 4.09123 4.09123
--- a/test-data/complex.top Fri May 08 07:37:22 2020 -0400 +++ b/test-data/complex.top Wed May 20 12:59:41 2020 -0400 @@ -2,18 +2,18 @@ ; File 'topol.top' was generated ; By user: unknown (1000) ; On host: simon-notebook -; At date: Wed Aug 28 14:35:18 2019 +; At date: Tue May 12 12:59:21 2020 ; ; This is a standalone topology file ; ; Created by: ; :-) GROMACS - gmx pdb2gmx, 2019.1 (-: ; -; Executable: /home/simon/miniconda3/envs/gmx/bin/gmx -; Data prefix: /home/simon/miniconda3/envs/gmx -; Working dir: /home/simon/Repos/galaxy-tools-compchem/tools/gromacs +; Executable: /home/simon/miniconda3/envs/__gromacs@2019.1/bin/gmx +; Data prefix: /home/simon/miniconda3/envs/__gromacs@2019.1 +; Working dir: /tmp/tmpg0ncnt9q/job_working_directory/000/10/working ; Command line: -; gmx pdb2gmx -f test-data/1AKI.pdb -o processed.gro -p topol.top -i posres.itp -water spce -ff oplsaa -noignh +; gmx pdb2gmx -f ./pdb_input.pdb -o processed.gro -p topol.top -i posres.itp -water spce -ff oplsaa -noignh -merge all ; Force field was read from the standard GROMACS share directory. ; @@ -36,7 +36,7 @@ [ moleculetype ] ; Name nrexcl -Protein_chain_A 3 +Protein 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB @@ -111,10 +111,10 @@ 65 opls_140 4 GLY HA2 21 0.06 1.008 66 opls_235 4 GLY C 22 0.5 12.011 67 opls_236 4 GLY O 22 -0.5 15.9994 ; qtot 2 -; residue 5 ARG rtp ARG q +1.0 +; residue 5 ARG rtp ARG q 0.0 68 opls_238 5 ARG N 23 -0.5 14.0067 69 opls_241 5 ARG H 23 0.3 1.008 - 70 opls_224B 5 ARG CA 23 0.14 12.011 + 70 opls_283 5 ARG CA 23 0.04 12.011 71 opls_140 5 ARG HA 23 0.06 1.008 72 opls_136 5 ARG CB 24 -0.12 12.011 73 opls_140 5 ARG HB1 24 0.06 1.008 @@ -134,2001 +134,9 @@ 87 opls_300 5 ARG NH2 29 -0.8 14.0067 88 opls_301 5 ARG HH21 29 0.46 1.008 89 opls_301 5 ARG HH22 29 0.46 1.008 - 90 opls_235 5 ARG C 30 0.5 12.011 - 91 opls_236 5 ARG O 30 -0.5 15.9994 ; qtot 3 -; residue 6 CYS rtp CYS2 q 0.0 - 92 opls_238 6 CYS N 31 -0.5 14.0067 - 93 opls_241 6 CYS H 31 0.3 1.008 - 94 opls_224B 6 CYS CA 31 0.14 12.011 - 95 opls_140 6 CYS HA 31 0.06 1.008 - 96 opls_214 6 CYS CB 32 0.0975 12.011 - 97 opls_140 6 CYS HB1 32 0.06 1.008 - 98 opls_140 6 CYS HB2 32 0.06 1.008 - 99 opls_203 6 CYS SG 32 -0.2175 32.06 - 100 opls_235 6 CYS C 33 0.5 12.011 - 101 opls_236 6 CYS O 33 -0.5 15.9994 ; qtot 3 -; residue 7 GLU rtp GLU q -1.0 - 102 opls_238 7 GLU N 34 -0.5 14.0067 - 103 opls_241 7 GLU H 34 0.3 1.008 - 104 opls_224B 7 GLU CA 34 0.14 12.011 - 105 opls_140 7 GLU HA 34 0.06 1.008 - 106 opls_136 7 GLU CB 35 -0.12 12.011 - 107 opls_140 7 GLU HB1 35 0.06 1.008 - 108 opls_140 7 GLU HB2 35 0.06 1.008 - 109 opls_274 7 GLU CG 36 -0.22 12.011 - 110 opls_140 7 GLU HG1 36 0.06 1.008 - 111 opls_140 7 GLU HG2 36 0.06 1.008 - 112 opls_271 7 GLU CD 37 0.7 12.011 - 113 opls_272 7 GLU OE1 37 -0.8 15.9994 - 114 opls_272 7 GLU OE2 37 -0.8 15.9994 - 115 opls_235 7 GLU C 38 0.5 12.011 - 116 opls_236 7 GLU O 38 -0.5 15.9994 ; qtot 2 -; residue 8 LEU rtp LEU q 0.0 - 117 opls_238 8 LEU N 39 -0.5 14.0067 - 118 opls_241 8 LEU H 39 0.3 1.008 - 119 opls_224B 8 LEU CA 39 0.14 12.011 - 120 opls_140 8 LEU HA 39 0.06 1.008 - 121 opls_136 8 LEU CB 40 -0.12 12.011 - 122 opls_140 8 LEU HB1 40 0.06 1.008 - 123 opls_140 8 LEU HB2 40 0.06 1.008 - 124 opls_137 8 LEU CG 41 -0.06 12.011 - 125 opls_140 8 LEU HG 41 0.06 1.008 - 126 opls_135 8 LEU CD1 42 -0.18 12.011 - 127 opls_140 8 LEU HD11 42 0.06 1.008 - 128 opls_140 8 LEU HD12 42 0.06 1.008 - 129 opls_140 8 LEU HD13 42 0.06 1.008 - 130 opls_135 8 LEU CD2 43 -0.18 12.011 - 131 opls_140 8 LEU HD21 43 0.06 1.008 - 132 opls_140 8 LEU HD22 43 0.06 1.008 - 133 opls_140 8 LEU HD23 43 0.06 1.008 - 134 opls_235 8 LEU C 44 0.5 12.011 - 135 opls_236 8 LEU O 44 -0.5 15.9994 ; qtot 2 -; residue 9 ALA rtp ALA q 0.0 - 136 opls_238 9 ALA N 45 -0.5 14.0067 - 137 opls_241 9 ALA H 45 0.3 1.008 - 138 opls_224B 9 ALA CA 45 0.14 12.011 - 139 opls_140 9 ALA HA 45 0.06 1.008 - 140 opls_135 9 ALA CB 46 -0.18 12.011 - 141 opls_140 9 ALA HB1 46 0.06 1.008 - 142 opls_140 9 ALA HB2 46 0.06 1.008 - 143 opls_140 9 ALA HB3 46 0.06 1.008 - 144 opls_235 9 ALA C 47 0.5 12.011 - 145 opls_236 9 ALA O 47 -0.5 15.9994 ; qtot 2 -; residue 10 ALA rtp ALA q 0.0 - 146 opls_238 10 ALA N 48 -0.5 14.0067 - 147 opls_241 10 ALA H 48 0.3 1.008 - 148 opls_224B 10 ALA CA 48 0.14 12.011 - 149 opls_140 10 ALA HA 48 0.06 1.008 - 150 opls_135 10 ALA CB 49 -0.18 12.011 - 151 opls_140 10 ALA HB1 49 0.06 1.008 - 152 opls_140 10 ALA HB2 49 0.06 1.008 - 153 opls_140 10 ALA HB3 49 0.06 1.008 - 154 opls_235 10 ALA C 50 0.5 12.011 - 155 opls_236 10 ALA O 50 -0.5 15.9994 ; qtot 2 -; residue 11 ALA rtp ALA q 0.0 - 156 opls_238 11 ALA N 51 -0.5 14.0067 - 157 opls_241 11 ALA H 51 0.3 1.008 - 158 opls_224B 11 ALA CA 51 0.14 12.011 - 159 opls_140 11 ALA HA 51 0.06 1.008 - 160 opls_135 11 ALA CB 52 -0.18 12.011 - 161 opls_140 11 ALA HB1 52 0.06 1.008 - 162 opls_140 11 ALA HB2 52 0.06 1.008 - 163 opls_140 11 ALA HB3 52 0.06 1.008 - 164 opls_235 11 ALA C 53 0.5 12.011 - 165 opls_236 11 ALA O 53 -0.5 15.9994 ; qtot 2 -; residue 12 MET rtp MET q 0.0 - 166 opls_238 12 MET N 54 -0.5 14.0067 - 167 opls_241 12 MET H 54 0.3 1.008 - 168 opls_224B 12 MET CA 54 0.14 12.011 - 169 opls_140 12 MET HA 54 0.06 1.008 - 170 opls_136 12 MET CB 55 -0.12 12.011 - 171 opls_140 12 MET HB1 55 0.06 1.008 - 172 opls_140 12 MET HB2 55 0.06 1.008 - 173 opls_210 12 MET CG 56 0.048 12.011 - 174 opls_140 12 MET HG1 56 0.06 1.008 - 175 opls_140 12 MET HG2 56 0.06 1.008 - 176 opls_202 12 MET SD 57 -0.335 32.06 - 177 opls_209 12 MET CE 58 -0.013 12.011 - 178 opls_140 12 MET HE1 58 0.06 1.008 - 179 opls_140 12 MET HE2 58 0.06 1.008 - 180 opls_140 12 MET HE3 58 0.06 1.008 - 181 opls_235 12 MET C 59 0.5 12.011 - 182 opls_236 12 MET O 59 -0.5 15.9994 ; qtot 2 -; residue 13 LYS rtp LYSH q +1.0 - 183 opls_238 13 LYS N 60 -0.5 14.0067 - 184 opls_241 13 LYS H 60 0.3 1.008 - 185 opls_224B 13 LYS CA 60 0.14 12.011 - 186 opls_140 13 LYS HA 60 0.06 1.008 - 187 opls_136 13 LYS CB 61 -0.12 12.011 - 188 opls_140 13 LYS HB1 61 0.06 1.008 - 189 opls_140 13 LYS HB2 61 0.06 1.008 - 190 opls_136 13 LYS CG 62 -0.12 12.011 - 191 opls_140 13 LYS HG1 62 0.06 1.008 - 192 opls_140 13 LYS HG2 62 0.06 1.008 - 193 opls_136 13 LYS CD 63 -0.12 12.011 - 194 opls_140 13 LYS HD1 63 0.06 1.008 - 195 opls_140 13 LYS HD2 63 0.06 1.008 - 196 opls_292 13 LYS CE 64 0.19 12.011 - 197 opls_140 13 LYS HE1 64 0.06 1.008 - 198 opls_140 13 LYS HE2 64 0.06 1.008 - 199 opls_287 13 LYS NZ 65 -0.3 14.0067 - 200 opls_290 13 LYS HZ1 65 0.33 1.008 - 201 opls_290 13 LYS HZ2 65 0.33 1.008 - 202 opls_290 13 LYS HZ3 65 0.33 1.008 - 203 opls_235 13 LYS C 66 0.5 12.011 - 204 opls_236 13 LYS O 66 -0.5 15.9994 ; qtot 3 -; residue 14 ARG rtp ARG q +1.0 - 205 opls_238 14 ARG N 67 -0.5 14.0067 - 206 opls_241 14 ARG H 67 0.3 1.008 - 207 opls_224B 14 ARG CA 67 0.14 12.011 - 208 opls_140 14 ARG HA 67 0.06 1.008 - 209 opls_136 14 ARG CB 68 -0.12 12.011 - 210 opls_140 14 ARG HB1 68 0.06 1.008 - 211 opls_140 14 ARG HB2 68 0.06 1.008 - 212 opls_308 14 ARG CG 69 -0.05 12.011 - 213 opls_140 14 ARG HG1 69 0.06 1.008 - 214 opls_140 14 ARG HG2 69 0.06 1.008 - 215 opls_307 14 ARG CD 70 0.19 12.011 - 216 opls_140 14 ARG HD1 70 0.06 1.008 - 217 opls_140 14 ARG HD2 70 0.06 1.008 - 218 opls_303 14 ARG NE 71 -0.7 14.0067 - 219 opls_304 14 ARG HE 71 0.44 1.008 - 220 opls_302 14 ARG CZ 71 0.64 12.011 - 221 opls_300 14 ARG NH1 72 -0.8 14.0067 - 222 opls_301 14 ARG HH11 72 0.46 1.008 - 223 opls_301 14 ARG HH12 72 0.46 1.008 - 224 opls_300 14 ARG NH2 73 -0.8 14.0067 - 225 opls_301 14 ARG HH21 73 0.46 1.008 - 226 opls_301 14 ARG HH22 73 0.46 1.008 - 227 opls_235 14 ARG C 74 0.5 12.011 - 228 opls_236 14 ARG O 74 -0.5 15.9994 ; qtot 4 -; residue 15 HIS rtp HISE q 0.0 - 229 opls_238 15 HIS N 75 -0.5 14.0067 - 230 opls_241 15 HIS H 75 0.3 1.008 - 231 opls_224B 15 HIS CA 75 0.14 12.011 - 232 opls_140 15 HIS HA 75 0.06 1.008 - 233 opls_505 15 HIS CB 76 -0.005 12.011 - 234 opls_140 15 HIS HB1 76 0.06 1.008 - 235 opls_140 15 HIS HB2 76 0.06 1.008 - 236 opls_507 15 HIS CG 77 -0.015 12.011 - 237 opls_511 15 HIS ND1 77 -0.49 14.0067 - 238 opls_508 15 HIS CD2 78 0.015 12.011 - 239 opls_146 15 HIS HD2 78 0.115 1.008 - 240 opls_506 15 HIS CE1 79 0.295 12.011 - 241 opls_146 15 HIS HE1 79 0.115 1.008 - 242 opls_503 15 HIS NE2 80 -0.57 14.0067 - 243 opls_504 15 HIS HE2 80 0.42 1.008 - 244 opls_235 15 HIS C 81 0.5 12.011 - 245 opls_236 15 HIS O 81 -0.5 15.9994 ; qtot 4 -; residue 16 GLY rtp GLY q 0.0 - 246 opls_238 16 GLY N 82 -0.5 14.0067 - 247 opls_241 16 GLY H 82 0.3 1.008 - 248 opls_223B 16 GLY CA 82 0.08 12.011 - 249 opls_140 16 GLY HA1 82 0.06 1.008 - 250 opls_140 16 GLY HA2 82 0.06 1.008 - 251 opls_235 16 GLY C 83 0.5 12.011 - 252 opls_236 16 GLY O 83 -0.5 15.9994 ; qtot 4 -; residue 17 LEU rtp LEU q 0.0 - 253 opls_238 17 LEU N 84 -0.5 14.0067 - 254 opls_241 17 LEU H 84 0.3 1.008 - 255 opls_224B 17 LEU CA 84 0.14 12.011 - 256 opls_140 17 LEU HA 84 0.06 1.008 - 257 opls_136 17 LEU CB 85 -0.12 12.011 - 258 opls_140 17 LEU HB1 85 0.06 1.008 - 259 opls_140 17 LEU HB2 85 0.06 1.008 - 260 opls_137 17 LEU CG 86 -0.06 12.011 - 261 opls_140 17 LEU HG 86 0.06 1.008 - 262 opls_135 17 LEU CD1 87 -0.18 12.011 - 263 opls_140 17 LEU HD11 87 0.06 1.008 - 264 opls_140 17 LEU HD12 87 0.06 1.008 - 265 opls_140 17 LEU HD13 87 0.06 1.008 - 266 opls_135 17 LEU CD2 88 -0.18 12.011 - 267 opls_140 17 LEU HD21 88 0.06 1.008 - 268 opls_140 17 LEU HD22 88 0.06 1.008 - 269 opls_140 17 LEU HD23 88 0.06 1.008 - 270 opls_235 17 LEU C 89 0.5 12.011 - 271 opls_236 17 LEU O 89 -0.5 15.9994 ; qtot 4 -; residue 18 ASP rtp ASP q -1.0 - 272 opls_238 18 ASP N 90 -0.5 14.0067 - 273 opls_241 18 ASP H 90 0.3 1.008 - 274 opls_224B 18 ASP CA 90 0.14 12.011 - 275 opls_140 18 ASP HA 90 0.06 1.008 - 276 opls_274 18 ASP CB 91 -0.22 12.011 - 277 opls_140 18 ASP HB1 91 0.06 1.008 - 278 opls_140 18 ASP HB2 91 0.06 1.008 - 279 opls_271 18 ASP CG 92 0.7 12.011 - 280 opls_272 18 ASP OD1 92 -0.8 15.9994 - 281 opls_272 18 ASP OD2 92 -0.8 15.9994 - 282 opls_235 18 ASP C 93 0.5 12.011 - 283 opls_236 18 ASP O 93 -0.5 15.9994 ; qtot 3 -; residue 19 ASN rtp ASN q 0.0 - 284 opls_238 19 ASN N 94 -0.5 14.0067 - 285 opls_241 19 ASN H 94 0.3 1.008 - 286 opls_224B 19 ASN CA 95 0.14 12.011 - 287 opls_140 19 ASN HA 95 0.06 1.008 - 288 opls_136 19 ASN CB 96 -0.12 12.011 - 289 opls_140 19 ASN HB1 96 0.06 1.008 - 290 opls_140 19 ASN HB2 96 0.06 1.008 - 291 opls_235 19 ASN CG 97 0.5 12.011 - 292 opls_236 19 ASN OD1 97 -0.5 15.9994 - 293 opls_237 19 ASN ND2 98 -0.76 14.0067 - 294 opls_240 19 ASN HD21 98 0.38 1.008 - 295 opls_240 19 ASN HD22 98 0.38 1.008 - 296 opls_235 19 ASN C 99 0.5 12.011 - 297 opls_236 19 ASN O 99 -0.5 15.9994 ; qtot 3 -; residue 20 TYR rtp TYR q 0.0 - 298 opls_238 20 TYR N 100 -0.5 14.0067 - 299 opls_241 20 TYR H 100 0.3 1.008 - 300 opls_224B 20 TYR CA 100 0.14 12.011 - 301 opls_140 20 TYR HA 100 0.06 1.008 - 302 opls_149 20 TYR CB 101 -0.005 12.011 - 303 opls_140 20 TYR HB1 101 0.06 1.008 - 304 opls_140 20 TYR HB2 101 0.06 1.008 - 305 opls_145 20 TYR CG 101 -0.115 12.011 - 306 opls_145 20 TYR CD1 102 -0.115 12.011 - 307 opls_146 20 TYR HD1 102 0.115 1.008 - 308 opls_145 20 TYR CD2 103 -0.115 12.011 - 309 opls_146 20 TYR HD2 103 0.115 1.008 - 310 opls_145 20 TYR CE1 104 -0.115 12.011 - 311 opls_146 20 TYR HE1 104 0.115 1.008 - 312 opls_145 20 TYR CE2 105 -0.115 12.011 - 313 opls_146 20 TYR HE2 105 0.115 1.008 - 314 opls_166 20 TYR CZ 106 0.15 12.011 - 315 opls_167 20 TYR OH 106 -0.585 15.9994 - 316 opls_168 20 TYR HH 106 0.435 1.008 - 317 opls_235 20 TYR C 107 0.5 12.011 - 318 opls_236 20 TYR O 107 -0.5 15.9994 ; qtot 3 -; residue 21 ARG rtp ARG q +1.0 - 319 opls_238 21 ARG N 108 -0.5 14.0067 - 320 opls_241 21 ARG H 108 0.3 1.008 - 321 opls_224B 21 ARG CA 108 0.14 12.011 - 322 opls_140 21 ARG HA 108 0.06 1.008 - 323 opls_136 21 ARG CB 109 -0.12 12.011 - 324 opls_140 21 ARG HB1 109 0.06 1.008 - 325 opls_140 21 ARG HB2 109 0.06 1.008 - 326 opls_308 21 ARG CG 110 -0.05 12.011 - 327 opls_140 21 ARG HG1 110 0.06 1.008 - 328 opls_140 21 ARG HG2 110 0.06 1.008 - 329 opls_307 21 ARG CD 111 0.19 12.011 - 330 opls_140 21 ARG HD1 111 0.06 1.008 - 331 opls_140 21 ARG HD2 111 0.06 1.008 - 332 opls_303 21 ARG NE 112 -0.7 14.0067 - 333 opls_304 21 ARG HE 112 0.44 1.008 - 334 opls_302 21 ARG CZ 112 0.64 12.011 - 335 opls_300 21 ARG NH1 113 -0.8 14.0067 - 336 opls_301 21 ARG HH11 113 0.46 1.008 - 337 opls_301 21 ARG HH12 113 0.46 1.008 - 338 opls_300 21 ARG NH2 114 -0.8 14.0067 - 339 opls_301 21 ARG HH21 114 0.46 1.008 - 340 opls_301 21 ARG HH22 114 0.46 1.008 - 341 opls_235 21 ARG C 115 0.5 12.011 - 342 opls_236 21 ARG O 115 -0.5 15.9994 ; qtot 4 -; residue 22 GLY rtp GLY q 0.0 - 343 opls_238 22 GLY N 116 -0.5 14.0067 - 344 opls_241 22 GLY H 116 0.3 1.008 - 345 opls_223B 22 GLY CA 116 0.08 12.011 - 346 opls_140 22 GLY HA1 116 0.06 1.008 - 347 opls_140 22 GLY HA2 116 0.06 1.008 - 348 opls_235 22 GLY C 117 0.5 12.011 - 349 opls_236 22 GLY O 117 -0.5 15.9994 ; qtot 4 -; residue 23 TYR rtp TYR q 0.0 - 350 opls_238 23 TYR N 118 -0.5 14.0067 - 351 opls_241 23 TYR H 118 0.3 1.008 - 352 opls_224B 23 TYR CA 118 0.14 12.011 - 353 opls_140 23 TYR HA 118 0.06 1.008 - 354 opls_149 23 TYR CB 119 -0.005 12.011 - 355 opls_140 23 TYR HB1 119 0.06 1.008 - 356 opls_140 23 TYR HB2 119 0.06 1.008 - 357 opls_145 23 TYR CG 119 -0.115 12.011 - 358 opls_145 23 TYR CD1 120 -0.115 12.011 - 359 opls_146 23 TYR HD1 120 0.115 1.008 - 360 opls_145 23 TYR CD2 121 -0.115 12.011 - 361 opls_146 23 TYR HD2 121 0.115 1.008 - 362 opls_145 23 TYR CE1 122 -0.115 12.011 - 363 opls_146 23 TYR HE1 122 0.115 1.008 - 364 opls_145 23 TYR CE2 123 -0.115 12.011 - 365 opls_146 23 TYR HE2 123 0.115 1.008 - 366 opls_166 23 TYR CZ 124 0.15 12.011 - 367 opls_167 23 TYR OH 124 -0.585 15.9994 - 368 opls_168 23 TYR HH 124 0.435 1.008 - 369 opls_235 23 TYR C 125 0.5 12.011 - 370 opls_236 23 TYR O 125 -0.5 15.9994 ; qtot 4 -; residue 24 SER rtp SER q 0.0 - 371 opls_238 24 SER N 126 -0.5 14.0067 - 372 opls_241 24 SER H 126 0.3 1.008 - 373 opls_224B 24 SER CA 126 0.14 12.011 - 374 opls_140 24 SER HA 126 0.06 1.008 - 375 opls_157 24 SER CB 127 0.145 12.011 - 376 opls_140 24 SER HB1 127 0.06 1.008 - 377 opls_140 24 SER HB2 127 0.06 1.008 - 378 opls_154 24 SER OG 128 -0.683 15.9994 - 379 opls_155 24 SER HG 128 0.418 1.008 - 380 opls_235 24 SER C 129 0.5 12.011 - 381 opls_236 24 SER O 129 -0.5 15.9994 ; qtot 4 -; residue 25 LEU rtp LEU q 0.0 - 382 opls_238 25 LEU N 130 -0.5 14.0067 - 383 opls_241 25 LEU H 130 0.3 1.008 - 384 opls_224B 25 LEU CA 130 0.14 12.011 - 385 opls_140 25 LEU HA 130 0.06 1.008 - 386 opls_136 25 LEU CB 131 -0.12 12.011 - 387 opls_140 25 LEU HB1 131 0.06 1.008 - 388 opls_140 25 LEU HB2 131 0.06 1.008 - 389 opls_137 25 LEU CG 132 -0.06 12.011 - 390 opls_140 25 LEU HG 132 0.06 1.008 - 391 opls_135 25 LEU CD1 133 -0.18 12.011 - 392 opls_140 25 LEU HD11 133 0.06 1.008 - 393 opls_140 25 LEU HD12 133 0.06 1.008 - 394 opls_140 25 LEU HD13 133 0.06 1.008 - 395 opls_135 25 LEU CD2 134 -0.18 12.011 - 396 opls_140 25 LEU HD21 134 0.06 1.008 - 397 opls_140 25 LEU HD22 134 0.06 1.008 - 398 opls_140 25 LEU HD23 134 0.06 1.008 - 399 opls_235 25 LEU C 135 0.5 12.011 - 400 opls_236 25 LEU O 135 -0.5 15.9994 ; qtot 4 -; residue 26 GLY rtp GLY q 0.0 - 401 opls_238 26 GLY N 136 -0.5 14.0067 - 402 opls_241 26 GLY H 136 0.3 1.008 - 403 opls_223B 26 GLY CA 136 0.08 12.011 - 404 opls_140 26 GLY HA1 136 0.06 1.008 - 405 opls_140 26 GLY HA2 136 0.06 1.008 - 406 opls_235 26 GLY C 137 0.5 12.011 - 407 opls_236 26 GLY O 137 -0.5 15.9994 ; qtot 4 -; residue 27 ASN rtp ASN q 0.0 - 408 opls_238 27 ASN N 138 -0.5 14.0067 - 409 opls_241 27 ASN H 138 0.3 1.008 - 410 opls_224B 27 ASN CA 139 0.14 12.011 - 411 opls_140 27 ASN HA 139 0.06 1.008 - 412 opls_136 27 ASN CB 140 -0.12 12.011 - 413 opls_140 27 ASN HB1 140 0.06 1.008 - 414 opls_140 27 ASN HB2 140 0.06 1.008 - 415 opls_235 27 ASN CG 141 0.5 12.011 - 416 opls_236 27 ASN OD1 141 -0.5 15.9994 - 417 opls_237 27 ASN ND2 142 -0.76 14.0067 - 418 opls_240 27 ASN HD21 142 0.38 1.008 - 419 opls_240 27 ASN HD22 142 0.38 1.008 - 420 opls_235 27 ASN C 143 0.5 12.011 - 421 opls_236 27 ASN O 143 -0.5 15.9994 ; qtot 4 -; residue 28 TRP rtp TRP q 0.0 - 422 opls_238 28 TRP N 144 -0.5 14.0067 - 423 opls_241 28 TRP H 144 0.3 1.008 - 424 opls_224B 28 TRP CA 144 0.14 12.011 - 425 opls_140 28 TRP HA 144 0.06 1.008 - 426 opls_136 28 TRP CB 145 -0.12 12.011 - 427 opls_140 28 TRP HB1 145 0.06 1.008 - 428 opls_140 28 TRP HB2 145 0.06 1.008 - 429 opls_500 28 TRP CG 146 0.075 12.011 - 430 opls_514 28 TRP CD1 147 -0.115 12.011 - 431 opls_146 28 TRP HD1 147 0.115 1.008 - 432 opls_501 28 TRP CD2 148 -0.055 12.011 - 433 opls_503 28 TRP NE1 149 -0.57 14.0067 - 434 opls_504 28 TRP HE1 149 0.42 1.008 - 435 opls_502 28 TRP CE2 149 0.13 12.011 - 436 opls_145 28 TRP CE3 150 -0.115 12.011 - 437 opls_146 28 TRP HE3 150 0.115 1.008 - 438 opls_145 28 TRP CZ2 151 -0.115 12.011 - 439 opls_146 28 TRP HZ2 151 0.115 1.008 - 440 opls_145 28 TRP CZ3 152 -0.115 12.011 - 441 opls_146 28 TRP HZ3 152 0.115 1.008 - 442 opls_145 28 TRP CH2 153 -0.115 12.011 - 443 opls_146 28 TRP HH2 153 0.115 1.008 - 444 opls_235 28 TRP C 154 0.5 12.011 - 445 opls_236 28 TRP O 154 -0.5 15.9994 ; qtot 4 -; residue 29 VAL rtp VAL q 0.0 - 446 opls_238 29 VAL N 155 -0.5 14.0067 - 447 opls_241 29 VAL H 155 0.3 1.008 - 448 opls_224B 29 VAL CA 155 0.14 12.011 - 449 opls_140 29 VAL HA 155 0.06 1.008 - 450 opls_137 29 VAL CB 156 -0.06 12.011 - 451 opls_140 29 VAL HB 156 0.06 1.008 - 452 opls_135 29 VAL CG1 157 -0.18 12.011 - 453 opls_140 29 VAL HG11 157 0.06 1.008 - 454 opls_140 29 VAL HG12 157 0.06 1.008 - 455 opls_140 29 VAL HG13 157 0.06 1.008 - 456 opls_135 29 VAL CG2 158 -0.18 12.011 - 457 opls_140 29 VAL HG21 158 0.06 1.008 - 458 opls_140 29 VAL HG22 158 0.06 1.008 - 459 opls_140 29 VAL HG23 158 0.06 1.008 - 460 opls_235 29 VAL C 159 0.5 12.011 - 461 opls_236 29 VAL O 159 -0.5 15.9994 ; qtot 4 -; residue 30 CYS rtp CYS2 q 0.0 - 462 opls_238 30 CYS N 160 -0.5 14.0067 - 463 opls_241 30 CYS H 160 0.3 1.008 - 464 opls_224B 30 CYS CA 160 0.14 12.011 - 465 opls_140 30 CYS HA 160 0.06 1.008 - 466 opls_214 30 CYS CB 161 0.0975 12.011 - 467 opls_140 30 CYS HB1 161 0.06 1.008 - 468 opls_140 30 CYS HB2 161 0.06 1.008 - 469 opls_203 30 CYS SG 161 -0.2175 32.06 - 470 opls_235 30 CYS C 162 0.5 12.011 - 471 opls_236 30 CYS O 162 -0.5 15.9994 ; qtot 4 -; residue 31 ALA rtp ALA q 0.0 - 472 opls_238 31 ALA N 163 -0.5 14.0067 - 473 opls_241 31 ALA H 163 0.3 1.008 - 474 opls_224B 31 ALA CA 163 0.14 12.011 - 475 opls_140 31 ALA HA 163 0.06 1.008 - 476 opls_135 31 ALA CB 164 -0.18 12.011 - 477 opls_140 31 ALA HB1 164 0.06 1.008 - 478 opls_140 31 ALA HB2 164 0.06 1.008 - 479 opls_140 31 ALA HB3 164 0.06 1.008 - 480 opls_235 31 ALA C 165 0.5 12.011 - 481 opls_236 31 ALA O 165 -0.5 15.9994 ; qtot 4 -; residue 32 ALA rtp ALA q 0.0 - 482 opls_238 32 ALA N 166 -0.5 14.0067 - 483 opls_241 32 ALA H 166 0.3 1.008 - 484 opls_224B 32 ALA CA 166 0.14 12.011 - 485 opls_140 32 ALA HA 166 0.06 1.008 - 486 opls_135 32 ALA CB 167 -0.18 12.011 - 487 opls_140 32 ALA HB1 167 0.06 1.008 - 488 opls_140 32 ALA HB2 167 0.06 1.008 - 489 opls_140 32 ALA HB3 167 0.06 1.008 - 490 opls_235 32 ALA C 168 0.5 12.011 - 491 opls_236 32 ALA O 168 -0.5 15.9994 ; qtot 4 -; residue 33 LYS rtp LYSH q +1.0 - 492 opls_238 33 LYS N 169 -0.5 14.0067 - 493 opls_241 33 LYS H 169 0.3 1.008 - 494 opls_224B 33 LYS CA 169 0.14 12.011 - 495 opls_140 33 LYS HA 169 0.06 1.008 - 496 opls_136 33 LYS CB 170 -0.12 12.011 - 497 opls_140 33 LYS HB1 170 0.06 1.008 - 498 opls_140 33 LYS HB2 170 0.06 1.008 - 499 opls_136 33 LYS CG 171 -0.12 12.011 - 500 opls_140 33 LYS HG1 171 0.06 1.008 - 501 opls_140 33 LYS HG2 171 0.06 1.008 - 502 opls_136 33 LYS CD 172 -0.12 12.011 - 503 opls_140 33 LYS HD1 172 0.06 1.008 - 504 opls_140 33 LYS HD2 172 0.06 1.008 - 505 opls_292 33 LYS CE 173 0.19 12.011 - 506 opls_140 33 LYS HE1 173 0.06 1.008 - 507 opls_140 33 LYS HE2 173 0.06 1.008 - 508 opls_287 33 LYS NZ 174 -0.3 14.0067 - 509 opls_290 33 LYS HZ1 174 0.33 1.008 - 510 opls_290 33 LYS HZ2 174 0.33 1.008 - 511 opls_290 33 LYS HZ3 174 0.33 1.008 - 512 opls_235 33 LYS C 175 0.5 12.011 - 513 opls_236 33 LYS O 175 -0.5 15.9994 ; qtot 5 -; residue 34 PHE rtp PHE q 0.0 - 514 opls_238 34 PHE N 176 -0.5 14.0067 - 515 opls_241 34 PHE H 176 0.3 1.008 - 516 opls_224B 34 PHE CA 176 0.14 12.011 - 517 opls_140 34 PHE HA 176 0.06 1.008 - 518 opls_149 34 PHE CB 177 -0.005 12.011 - 519 opls_140 34 PHE HB1 177 0.06 1.008 - 520 opls_140 34 PHE HB2 177 0.06 1.008 - 521 opls_145 34 PHE CG 177 -0.115 12.011 - 522 opls_145 34 PHE CD1 178 -0.115 12.011 - 523 opls_146 34 PHE HD1 178 0.115 1.008 - 524 opls_145 34 PHE CD2 179 -0.115 12.011 - 525 opls_146 34 PHE HD2 179 0.115 1.008 - 526 opls_145 34 PHE CE1 180 -0.115 12.011 - 527 opls_146 34 PHE HE1 180 0.115 1.008 - 528 opls_145 34 PHE CE2 181 -0.115 12.011 - 529 opls_146 34 PHE HE2 181 0.115 1.008 - 530 opls_145 34 PHE CZ 182 -0.115 12.011 - 531 opls_146 34 PHE HZ 182 0.115 1.008 - 532 opls_235 34 PHE C 183 0.5 12.011 - 533 opls_236 34 PHE O 183 -0.5 15.9994 ; qtot 5 -; residue 35 GLU rtp GLU q -1.0 - 534 opls_238 35 GLU N 184 -0.5 14.0067 - 535 opls_241 35 GLU H 184 0.3 1.008 - 536 opls_224B 35 GLU CA 184 0.14 12.011 - 537 opls_140 35 GLU HA 184 0.06 1.008 - 538 opls_136 35 GLU CB 185 -0.12 12.011 - 539 opls_140 35 GLU HB1 185 0.06 1.008 - 540 opls_140 35 GLU HB2 185 0.06 1.008 - 541 opls_274 35 GLU CG 186 -0.22 12.011 - 542 opls_140 35 GLU HG1 186 0.06 1.008 - 543 opls_140 35 GLU HG2 186 0.06 1.008 - 544 opls_271 35 GLU CD 187 0.7 12.011 - 545 opls_272 35 GLU OE1 187 -0.8 15.9994 - 546 opls_272 35 GLU OE2 187 -0.8 15.9994 - 547 opls_235 35 GLU C 188 0.5 12.011 - 548 opls_236 35 GLU O 188 -0.5 15.9994 ; qtot 4 -; residue 36 SER rtp SER q 0.0 - 549 opls_238 36 SER N 189 -0.5 14.0067 - 550 opls_241 36 SER H 189 0.3 1.008 - 551 opls_224B 36 SER CA 189 0.14 12.011 - 552 opls_140 36 SER HA 189 0.06 1.008 - 553 opls_157 36 SER CB 190 0.145 12.011 - 554 opls_140 36 SER HB1 190 0.06 1.008 - 555 opls_140 36 SER HB2 190 0.06 1.008 - 556 opls_154 36 SER OG 191 -0.683 15.9994 - 557 opls_155 36 SER HG 191 0.418 1.008 - 558 opls_235 36 SER C 192 0.5 12.011 - 559 opls_236 36 SER O 192 -0.5 15.9994 ; qtot 4 -; residue 37 ASN rtp ASN q 0.0 - 560 opls_238 37 ASN N 193 -0.5 14.0067 - 561 opls_241 37 ASN H 193 0.3 1.008 - 562 opls_224B 37 ASN CA 194 0.14 12.011 - 563 opls_140 37 ASN HA 194 0.06 1.008 - 564 opls_136 37 ASN CB 195 -0.12 12.011 - 565 opls_140 37 ASN HB1 195 0.06 1.008 - 566 opls_140 37 ASN HB2 195 0.06 1.008 - 567 opls_235 37 ASN CG 196 0.5 12.011 - 568 opls_236 37 ASN OD1 196 -0.5 15.9994 - 569 opls_237 37 ASN ND2 197 -0.76 14.0067 - 570 opls_240 37 ASN HD21 197 0.38 1.008 - 571 opls_240 37 ASN HD22 197 0.38 1.008 - 572 opls_235 37 ASN C 198 0.5 12.011 - 573 opls_236 37 ASN O 198 -0.5 15.9994 ; qtot 4 -; residue 38 PHE rtp PHE q 0.0 - 574 opls_238 38 PHE N 199 -0.5 14.0067 - 575 opls_241 38 PHE H 199 0.3 1.008 - 576 opls_224B 38 PHE CA 199 0.14 12.011 - 577 opls_140 38 PHE HA 199 0.06 1.008 - 578 opls_149 38 PHE CB 200 -0.005 12.011 - 579 opls_140 38 PHE HB1 200 0.06 1.008 - 580 opls_140 38 PHE HB2 200 0.06 1.008 - 581 opls_145 38 PHE CG 200 -0.115 12.011 - 582 opls_145 38 PHE CD1 201 -0.115 12.011 - 583 opls_146 38 PHE HD1 201 0.115 1.008 - 584 opls_145 38 PHE CD2 202 -0.115 12.011 - 585 opls_146 38 PHE HD2 202 0.115 1.008 - 586 opls_145 38 PHE CE1 203 -0.115 12.011 - 587 opls_146 38 PHE HE1 203 0.115 1.008 - 588 opls_145 38 PHE CE2 204 -0.115 12.011 - 589 opls_146 38 PHE HE2 204 0.115 1.008 - 590 opls_145 38 PHE CZ 205 -0.115 12.011 - 591 opls_146 38 PHE HZ 205 0.115 1.008 - 592 opls_235 38 PHE C 206 0.5 12.011 - 593 opls_236 38 PHE O 206 -0.5 15.9994 ; qtot 4 -; residue 39 ASN rtp ASN q 0.0 - 594 opls_238 39 ASN N 207 -0.5 14.0067 - 595 opls_241 39 ASN H 207 0.3 1.008 - 596 opls_224B 39 ASN CA 208 0.14 12.011 - 597 opls_140 39 ASN HA 208 0.06 1.008 - 598 opls_136 39 ASN CB 209 -0.12 12.011 - 599 opls_140 39 ASN HB1 209 0.06 1.008 - 600 opls_140 39 ASN HB2 209 0.06 1.008 - 601 opls_235 39 ASN CG 210 0.5 12.011 - 602 opls_236 39 ASN OD1 210 -0.5 15.9994 - 603 opls_237 39 ASN ND2 211 -0.76 14.0067 - 604 opls_240 39 ASN HD21 211 0.38 1.008 - 605 opls_240 39 ASN HD22 211 0.38 1.008 - 606 opls_235 39 ASN C 212 0.5 12.011 - 607 opls_236 39 ASN O 212 -0.5 15.9994 ; qtot 4 -; residue 40 THR rtp THR q 0.0 - 608 opls_238 40 THR N 213 -0.5 14.0067 - 609 opls_241 40 THR H 213 0.3 1.008 - 610 opls_224B 40 THR CA 213 0.14 12.011 - 611 opls_140 40 THR HA 213 0.06 1.008 - 612 opls_158 40 THR CB 214 0.205 12.011 - 613 opls_140 40 THR HB 214 0.06 1.008 - 614 opls_154 40 THR OG1 214 -0.683 15.9994 - 615 opls_155 40 THR HG1 214 0.418 1.008 - 616 opls_135 40 THR CG2 215 -0.18 12.011 - 617 opls_140 40 THR HG21 215 0.06 1.008 - 618 opls_140 40 THR HG22 215 0.06 1.008 - 619 opls_140 40 THR HG23 215 0.06 1.008 - 620 opls_235 40 THR C 216 0.5 12.011 - 621 opls_236 40 THR O 216 -0.5 15.9994 ; qtot 4 -; residue 41 GLN rtp GLN q 0.0 - 622 opls_238 41 GLN N 217 -0.5 14.0067 - 623 opls_241 41 GLN H 217 0.3 1.008 - 624 opls_224B 41 GLN CA 218 0.14 12.011 - 625 opls_140 41 GLN HA 218 0.06 1.008 - 626 opls_136 41 GLN CB 219 -0.12 12.011 - 627 opls_140 41 GLN HB1 219 0.06 1.008 - 628 opls_140 41 GLN HB2 219 0.06 1.008 - 629 opls_136 41 GLN CG 220 -0.12 12.011 - 630 opls_140 41 GLN HG1 220 0.06 1.008 - 631 opls_140 41 GLN HG2 220 0.06 1.008 - 632 opls_235 41 GLN CD 221 0.5 12.011 - 633 opls_236 41 GLN OE1 221 -0.5 15.9994 - 634 opls_237 41 GLN NE2 222 -0.76 14.0067 - 635 opls_240 41 GLN HE21 222 0.38 1.008 - 636 opls_240 41 GLN HE22 222 0.38 1.008 - 637 opls_235 41 GLN C 223 0.5 12.011 - 638 opls_236 41 GLN O 223 -0.5 15.9994 ; qtot 4 -; residue 42 ALA rtp ALA q 0.0 - 639 opls_238 42 ALA N 224 -0.5 14.0067 - 640 opls_241 42 ALA H 224 0.3 1.008 - 641 opls_224B 42 ALA CA 224 0.14 12.011 - 642 opls_140 42 ALA HA 224 0.06 1.008 - 643 opls_135 42 ALA CB 225 -0.18 12.011 - 644 opls_140 42 ALA HB1 225 0.06 1.008 - 645 opls_140 42 ALA HB2 225 0.06 1.008 - 646 opls_140 42 ALA HB3 225 0.06 1.008 - 647 opls_235 42 ALA C 226 0.5 12.011 - 648 opls_236 42 ALA O 226 -0.5 15.9994 ; qtot 4 -; residue 43 THR rtp THR q 0.0 - 649 opls_238 43 THR N 227 -0.5 14.0067 - 650 opls_241 43 THR H 227 0.3 1.008 - 651 opls_224B 43 THR CA 227 0.14 12.011 - 652 opls_140 43 THR HA 227 0.06 1.008 - 653 opls_158 43 THR CB 228 0.205 12.011 - 654 opls_140 43 THR HB 228 0.06 1.008 - 655 opls_154 43 THR OG1 228 -0.683 15.9994 - 656 opls_155 43 THR HG1 228 0.418 1.008 - 657 opls_135 43 THR CG2 229 -0.18 12.011 - 658 opls_140 43 THR HG21 229 0.06 1.008 - 659 opls_140 43 THR HG22 229 0.06 1.008 - 660 opls_140 43 THR HG23 229 0.06 1.008 - 661 opls_235 43 THR C 230 0.5 12.011 - 662 opls_236 43 THR O 230 -0.5 15.9994 ; qtot 4 -; residue 44 ASN rtp ASN q 0.0 - 663 opls_238 44 ASN N 231 -0.5 14.0067 - 664 opls_241 44 ASN H 231 0.3 1.008 - 665 opls_224B 44 ASN CA 232 0.14 12.011 - 666 opls_140 44 ASN HA 232 0.06 1.008 - 667 opls_136 44 ASN CB 233 -0.12 12.011 - 668 opls_140 44 ASN HB1 233 0.06 1.008 - 669 opls_140 44 ASN HB2 233 0.06 1.008 - 670 opls_235 44 ASN CG 234 0.5 12.011 - 671 opls_236 44 ASN OD1 234 -0.5 15.9994 - 672 opls_237 44 ASN ND2 235 -0.76 14.0067 - 673 opls_240 44 ASN HD21 235 0.38 1.008 - 674 opls_240 44 ASN HD22 235 0.38 1.008 - 675 opls_235 44 ASN C 236 0.5 12.011 - 676 opls_236 44 ASN O 236 -0.5 15.9994 ; qtot 4 -; residue 45 ARG rtp ARG q +1.0 - 677 opls_238 45 ARG N 237 -0.5 14.0067 - 678 opls_241 45 ARG H 237 0.3 1.008 - 679 opls_224B 45 ARG CA 237 0.14 12.011 - 680 opls_140 45 ARG HA 237 0.06 1.008 - 681 opls_136 45 ARG CB 238 -0.12 12.011 - 682 opls_140 45 ARG HB1 238 0.06 1.008 - 683 opls_140 45 ARG HB2 238 0.06 1.008 - 684 opls_308 45 ARG CG 239 -0.05 12.011 - 685 opls_140 45 ARG HG1 239 0.06 1.008 - 686 opls_140 45 ARG HG2 239 0.06 1.008 - 687 opls_307 45 ARG CD 240 0.19 12.011 - 688 opls_140 45 ARG HD1 240 0.06 1.008 - 689 opls_140 45 ARG HD2 240 0.06 1.008 - 690 opls_303 45 ARG NE 241 -0.7 14.0067 - 691 opls_304 45 ARG HE 241 0.44 1.008 - 692 opls_302 45 ARG CZ 241 0.64 12.011 - 693 opls_300 45 ARG NH1 242 -0.8 14.0067 - 694 opls_301 45 ARG HH11 242 0.46 1.008 - 695 opls_301 45 ARG HH12 242 0.46 1.008 - 696 opls_300 45 ARG NH2 243 -0.8 14.0067 - 697 opls_301 45 ARG HH21 243 0.46 1.008 - 698 opls_301 45 ARG HH22 243 0.46 1.008 - 699 opls_235 45 ARG C 244 0.5 12.011 - 700 opls_236 45 ARG O 244 -0.5 15.9994 ; qtot 5 -; residue 46 ASN rtp ASN q 0.0 - 701 opls_238 46 ASN N 245 -0.5 14.0067 - 702 opls_241 46 ASN H 245 0.3 1.008 - 703 opls_224B 46 ASN CA 246 0.14 12.011 - 704 opls_140 46 ASN HA 246 0.06 1.008 - 705 opls_136 46 ASN CB 247 -0.12 12.011 - 706 opls_140 46 ASN HB1 247 0.06 1.008 - 707 opls_140 46 ASN HB2 247 0.06 1.008 - 708 opls_235 46 ASN CG 248 0.5 12.011 - 709 opls_236 46 ASN OD1 248 -0.5 15.9994 - 710 opls_237 46 ASN ND2 249 -0.76 14.0067 - 711 opls_240 46 ASN HD21 249 0.38 1.008 - 712 opls_240 46 ASN HD22 249 0.38 1.008 - 713 opls_235 46 ASN C 250 0.5 12.011 - 714 opls_236 46 ASN O 250 -0.5 15.9994 ; qtot 5 -; residue 47 THR rtp THR q 0.0 - 715 opls_238 47 THR N 251 -0.5 14.0067 - 716 opls_241 47 THR H 251 0.3 1.008 - 717 opls_224B 47 THR CA 251 0.14 12.011 - 718 opls_140 47 THR HA 251 0.06 1.008 - 719 opls_158 47 THR CB 252 0.205 12.011 - 720 opls_140 47 THR HB 252 0.06 1.008 - 721 opls_154 47 THR OG1 252 -0.683 15.9994 - 722 opls_155 47 THR HG1 252 0.418 1.008 - 723 opls_135 47 THR CG2 253 -0.18 12.011 - 724 opls_140 47 THR HG21 253 0.06 1.008 - 725 opls_140 47 THR HG22 253 0.06 1.008 - 726 opls_140 47 THR HG23 253 0.06 1.008 - 727 opls_235 47 THR C 254 0.5 12.011 - 728 opls_236 47 THR O 254 -0.5 15.9994 ; qtot 5 -; residue 48 ASP rtp ASP q -1.0 - 729 opls_238 48 ASP N 255 -0.5 14.0067 - 730 opls_241 48 ASP H 255 0.3 1.008 - 731 opls_224B 48 ASP CA 255 0.14 12.011 - 732 opls_140 48 ASP HA 255 0.06 1.008 - 733 opls_274 48 ASP CB 256 -0.22 12.011 - 734 opls_140 48 ASP HB1 256 0.06 1.008 - 735 opls_140 48 ASP HB2 256 0.06 1.008 - 736 opls_271 48 ASP CG 257 0.7 12.011 - 737 opls_272 48 ASP OD1 257 -0.8 15.9994 - 738 opls_272 48 ASP OD2 257 -0.8 15.9994 - 739 opls_235 48 ASP C 258 0.5 12.011 - 740 opls_236 48 ASP O 258 -0.5 15.9994 ; qtot 4 -; residue 49 GLY rtp GLY q 0.0 - 741 opls_238 49 GLY N 259 -0.5 14.0067 - 742 opls_241 49 GLY H 259 0.3 1.008 - 743 opls_223B 49 GLY CA 259 0.08 12.011 - 744 opls_140 49 GLY HA1 259 0.06 1.008 - 745 opls_140 49 GLY HA2 259 0.06 1.008 - 746 opls_235 49 GLY C 260 0.5 12.011 - 747 opls_236 49 GLY O 260 -0.5 15.9994 ; qtot 4 -; residue 50 SER rtp SER q 0.0 - 748 opls_238 50 SER N 261 -0.5 14.0067 - 749 opls_241 50 SER H 261 0.3 1.008 - 750 opls_224B 50 SER CA 261 0.14 12.011 - 751 opls_140 50 SER HA 261 0.06 1.008 - 752 opls_157 50 SER CB 262 0.145 12.011 - 753 opls_140 50 SER HB1 262 0.06 1.008 - 754 opls_140 50 SER HB2 262 0.06 1.008 - 755 opls_154 50 SER OG 263 -0.683 15.9994 - 756 opls_155 50 SER HG 263 0.418 1.008 - 757 opls_235 50 SER C 264 0.5 12.011 - 758 opls_236 50 SER O 264 -0.5 15.9994 ; qtot 4 -; residue 51 THR rtp THR q 0.0 - 759 opls_238 51 THR N 265 -0.5 14.0067 - 760 opls_241 51 THR H 265 0.3 1.008 - 761 opls_224B 51 THR CA 265 0.14 12.011 - 762 opls_140 51 THR HA 265 0.06 1.008 - 763 opls_158 51 THR CB 266 0.205 12.011 - 764 opls_140 51 THR HB 266 0.06 1.008 - 765 opls_154 51 THR OG1 266 -0.683 15.9994 - 766 opls_155 51 THR HG1 266 0.418 1.008 - 767 opls_135 51 THR CG2 267 -0.18 12.011 - 768 opls_140 51 THR HG21 267 0.06 1.008 - 769 opls_140 51 THR HG22 267 0.06 1.008 - 770 opls_140 51 THR HG23 267 0.06 1.008 - 771 opls_235 51 THR C 268 0.5 12.011 - 772 opls_236 51 THR O 268 -0.5 15.9994 ; qtot 4 -; residue 52 ASP rtp ASP q -1.0 - 773 opls_238 52 ASP N 269 -0.5 14.0067 - 774 opls_241 52 ASP H 269 0.3 1.008 - 775 opls_224B 52 ASP CA 269 0.14 12.011 - 776 opls_140 52 ASP HA 269 0.06 1.008 - 777 opls_274 52 ASP CB 270 -0.22 12.011 - 778 opls_140 52 ASP HB1 270 0.06 1.008 - 779 opls_140 52 ASP HB2 270 0.06 1.008 - 780 opls_271 52 ASP CG 271 0.7 12.011 - 781 opls_272 52 ASP OD1 271 -0.8 15.9994 - 782 opls_272 52 ASP OD2 271 -0.8 15.9994 - 783 opls_235 52 ASP C 272 0.5 12.011 - 784 opls_236 52 ASP O 272 -0.5 15.9994 ; qtot 3 -; residue 53 TYR rtp TYR q 0.0 - 785 opls_238 53 TYR N 273 -0.5 14.0067 - 786 opls_241 53 TYR H 273 0.3 1.008 - 787 opls_224B 53 TYR CA 273 0.14 12.011 - 788 opls_140 53 TYR HA 273 0.06 1.008 - 789 opls_149 53 TYR CB 274 -0.005 12.011 - 790 opls_140 53 TYR HB1 274 0.06 1.008 - 791 opls_140 53 TYR HB2 274 0.06 1.008 - 792 opls_145 53 TYR CG 274 -0.115 12.011 - 793 opls_145 53 TYR CD1 275 -0.115 12.011 - 794 opls_146 53 TYR HD1 275 0.115 1.008 - 795 opls_145 53 TYR CD2 276 -0.115 12.011 - 796 opls_146 53 TYR HD2 276 0.115 1.008 - 797 opls_145 53 TYR CE1 277 -0.115 12.011 - 798 opls_146 53 TYR HE1 277 0.115 1.008 - 799 opls_145 53 TYR CE2 278 -0.115 12.011 - 800 opls_146 53 TYR HE2 278 0.115 1.008 - 801 opls_166 53 TYR CZ 279 0.15 12.011 - 802 opls_167 53 TYR OH 279 -0.585 15.9994 - 803 opls_168 53 TYR HH 279 0.435 1.008 - 804 opls_235 53 TYR C 280 0.5 12.011 - 805 opls_236 53 TYR O 280 -0.5 15.9994 ; qtot 3 -; residue 54 GLY rtp GLY q 0.0 - 806 opls_238 54 GLY N 281 -0.5 14.0067 - 807 opls_241 54 GLY H 281 0.3 1.008 - 808 opls_223B 54 GLY CA 281 0.08 12.011 - 809 opls_140 54 GLY HA1 281 0.06 1.008 - 810 opls_140 54 GLY HA2 281 0.06 1.008 - 811 opls_235 54 GLY C 282 0.5 12.011 - 812 opls_236 54 GLY O 282 -0.5 15.9994 ; qtot 3 -; residue 55 ILE rtp ILE q 0.0 - 813 opls_238 55 ILE N 283 -0.5 14.0067 - 814 opls_241 55 ILE H 283 0.3 1.008 - 815 opls_224B 55 ILE CA 283 0.14 12.011 - 816 opls_140 55 ILE HA 283 0.06 1.008 - 817 opls_137 55 ILE CB 284 -0.06 12.011 - 818 opls_140 55 ILE HB 284 0.06 1.008 - 819 opls_136 55 ILE CG1 285 -0.12 12.011 - 820 opls_140 55 ILE HG11 285 0.06 1.008 - 821 opls_140 55 ILE HG12 285 0.06 1.008 - 822 opls_135 55 ILE CG2 286 -0.18 12.011 - 823 opls_140 55 ILE HG21 286 0.06 1.008 - 824 opls_140 55 ILE HG22 286 0.06 1.008 - 825 opls_140 55 ILE HG23 286 0.06 1.008 - 826 opls_135 55 ILE CD 287 -0.18 12.011 - 827 opls_140 55 ILE HD1 287 0.06 1.008 - 828 opls_140 55 ILE HD2 287 0.06 1.008 - 829 opls_140 55 ILE HD3 287 0.06 1.008 - 830 opls_235 55 ILE C 288 0.5 12.011 - 831 opls_236 55 ILE O 288 -0.5 15.9994 ; qtot 3 -; residue 56 LEU rtp LEU q 0.0 - 832 opls_238 56 LEU N 289 -0.5 14.0067 - 833 opls_241 56 LEU H 289 0.3 1.008 - 834 opls_224B 56 LEU CA 289 0.14 12.011 - 835 opls_140 56 LEU HA 289 0.06 1.008 - 836 opls_136 56 LEU CB 290 -0.12 12.011 - 837 opls_140 56 LEU HB1 290 0.06 1.008 - 838 opls_140 56 LEU HB2 290 0.06 1.008 - 839 opls_137 56 LEU CG 291 -0.06 12.011 - 840 opls_140 56 LEU HG 291 0.06 1.008 - 841 opls_135 56 LEU CD1 292 -0.18 12.011 - 842 opls_140 56 LEU HD11 292 0.06 1.008 - 843 opls_140 56 LEU HD12 292 0.06 1.008 - 844 opls_140 56 LEU HD13 292 0.06 1.008 - 845 opls_135 56 LEU CD2 293 -0.18 12.011 - 846 opls_140 56 LEU HD21 293 0.06 1.008 - 847 opls_140 56 LEU HD22 293 0.06 1.008 - 848 opls_140 56 LEU HD23 293 0.06 1.008 - 849 opls_235 56 LEU C 294 0.5 12.011 - 850 opls_236 56 LEU O 294 -0.5 15.9994 ; qtot 3 -; residue 57 GLN rtp GLN q 0.0 - 851 opls_238 57 GLN N 295 -0.5 14.0067 - 852 opls_241 57 GLN H 295 0.3 1.008 - 853 opls_224B 57 GLN CA 296 0.14 12.011 - 854 opls_140 57 GLN HA 296 0.06 1.008 - 855 opls_136 57 GLN CB 297 -0.12 12.011 - 856 opls_140 57 GLN HB1 297 0.06 1.008 - 857 opls_140 57 GLN HB2 297 0.06 1.008 - 858 opls_136 57 GLN CG 298 -0.12 12.011 - 859 opls_140 57 GLN HG1 298 0.06 1.008 - 860 opls_140 57 GLN HG2 298 0.06 1.008 - 861 opls_235 57 GLN CD 299 0.5 12.011 - 862 opls_236 57 GLN OE1 299 -0.5 15.9994 - 863 opls_237 57 GLN NE2 300 -0.76 14.0067 - 864 opls_240 57 GLN HE21 300 0.38 1.008 - 865 opls_240 57 GLN HE22 300 0.38 1.008 - 866 opls_235 57 GLN C 301 0.5 12.011 - 867 opls_236 57 GLN O 301 -0.5 15.9994 ; qtot 3 -; residue 58 ILE rtp ILE q 0.0 - 868 opls_238 58 ILE N 302 -0.5 14.0067 - 869 opls_241 58 ILE H 302 0.3 1.008 - 870 opls_224B 58 ILE CA 302 0.14 12.011 - 871 opls_140 58 ILE HA 302 0.06 1.008 - 872 opls_137 58 ILE CB 303 -0.06 12.011 - 873 opls_140 58 ILE HB 303 0.06 1.008 - 874 opls_136 58 ILE CG1 304 -0.12 12.011 - 875 opls_140 58 ILE HG11 304 0.06 1.008 - 876 opls_140 58 ILE HG12 304 0.06 1.008 - 877 opls_135 58 ILE CG2 305 -0.18 12.011 - 878 opls_140 58 ILE HG21 305 0.06 1.008 - 879 opls_140 58 ILE HG22 305 0.06 1.008 - 880 opls_140 58 ILE HG23 305 0.06 1.008 - 881 opls_135 58 ILE CD 306 -0.18 12.011 - 882 opls_140 58 ILE HD1 306 0.06 1.008 - 883 opls_140 58 ILE HD2 306 0.06 1.008 - 884 opls_140 58 ILE HD3 306 0.06 1.008 - 885 opls_235 58 ILE C 307 0.5 12.011 - 886 opls_236 58 ILE O 307 -0.5 15.9994 ; qtot 3 -; residue 59 ASN rtp ASN q 0.0 - 887 opls_238 59 ASN N 308 -0.5 14.0067 - 888 opls_241 59 ASN H 308 0.3 1.008 - 889 opls_224B 59 ASN CA 309 0.14 12.011 - 890 opls_140 59 ASN HA 309 0.06 1.008 - 891 opls_136 59 ASN CB 310 -0.12 12.011 - 892 opls_140 59 ASN HB1 310 0.06 1.008 - 893 opls_140 59 ASN HB2 310 0.06 1.008 - 894 opls_235 59 ASN CG 311 0.5 12.011 - 895 opls_236 59 ASN OD1 311 -0.5 15.9994 - 896 opls_237 59 ASN ND2 312 -0.76 14.0067 - 897 opls_240 59 ASN HD21 312 0.38 1.008 - 898 opls_240 59 ASN HD22 312 0.38 1.008 - 899 opls_235 59 ASN C 313 0.5 12.011 - 900 opls_236 59 ASN O 313 -0.5 15.9994 ; qtot 3 -; residue 60 SER rtp SER q 0.0 - 901 opls_238 60 SER N 314 -0.5 14.0067 - 902 opls_241 60 SER H 314 0.3 1.008 - 903 opls_224B 60 SER CA 314 0.14 12.011 - 904 opls_140 60 SER HA 314 0.06 1.008 - 905 opls_157 60 SER CB 315 0.145 12.011 - 906 opls_140 60 SER HB1 315 0.06 1.008 - 907 opls_140 60 SER HB2 315 0.06 1.008 - 908 opls_154 60 SER OG 316 -0.683 15.9994 - 909 opls_155 60 SER HG 316 0.418 1.008 - 910 opls_235 60 SER C 317 0.5 12.011 - 911 opls_236 60 SER O 317 -0.5 15.9994 ; qtot 3 -; residue 61 ARG rtp ARG q +1.0 - 912 opls_238 61 ARG N 318 -0.5 14.0067 - 913 opls_241 61 ARG H 318 0.3 1.008 - 914 opls_224B 61 ARG CA 318 0.14 12.011 - 915 opls_140 61 ARG HA 318 0.06 1.008 - 916 opls_136 61 ARG CB 319 -0.12 12.011 - 917 opls_140 61 ARG HB1 319 0.06 1.008 - 918 opls_140 61 ARG HB2 319 0.06 1.008 - 919 opls_308 61 ARG CG 320 -0.05 12.011 - 920 opls_140 61 ARG HG1 320 0.06 1.008 - 921 opls_140 61 ARG HG2 320 0.06 1.008 - 922 opls_307 61 ARG CD 321 0.19 12.011 - 923 opls_140 61 ARG HD1 321 0.06 1.008 - 924 opls_140 61 ARG HD2 321 0.06 1.008 - 925 opls_303 61 ARG NE 322 -0.7 14.0067 - 926 opls_304 61 ARG HE 322 0.44 1.008 - 927 opls_302 61 ARG CZ 322 0.64 12.011 - 928 opls_300 61 ARG NH1 323 -0.8 14.0067 - 929 opls_301 61 ARG HH11 323 0.46 1.008 - 930 opls_301 61 ARG HH12 323 0.46 1.008 - 931 opls_300 61 ARG NH2 324 -0.8 14.0067 - 932 opls_301 61 ARG HH21 324 0.46 1.008 - 933 opls_301 61 ARG HH22 324 0.46 1.008 - 934 opls_235 61 ARG C 325 0.5 12.011 - 935 opls_236 61 ARG O 325 -0.5 15.9994 ; qtot 4 -; residue 62 TRP rtp TRP q 0.0 - 936 opls_238 62 TRP N 326 -0.5 14.0067 - 937 opls_241 62 TRP H 326 0.3 1.008 - 938 opls_224B 62 TRP CA 326 0.14 12.011 - 939 opls_140 62 TRP HA 326 0.06 1.008 - 940 opls_136 62 TRP CB 327 -0.12 12.011 - 941 opls_140 62 TRP HB1 327 0.06 1.008 - 942 opls_140 62 TRP HB2 327 0.06 1.008 - 943 opls_500 62 TRP CG 328 0.075 12.011 - 944 opls_514 62 TRP CD1 329 -0.115 12.011 - 945 opls_146 62 TRP HD1 329 0.115 1.008 - 946 opls_501 62 TRP CD2 330 -0.055 12.011 - 947 opls_503 62 TRP NE1 331 -0.57 14.0067 - 948 opls_504 62 TRP HE1 331 0.42 1.008 - 949 opls_502 62 TRP CE2 331 0.13 12.011 - 950 opls_145 62 TRP CE3 332 -0.115 12.011 - 951 opls_146 62 TRP HE3 332 0.115 1.008 - 952 opls_145 62 TRP CZ2 333 -0.115 12.011 - 953 opls_146 62 TRP HZ2 333 0.115 1.008 - 954 opls_145 62 TRP CZ3 334 -0.115 12.011 - 955 opls_146 62 TRP HZ3 334 0.115 1.008 - 956 opls_145 62 TRP CH2 335 -0.115 12.011 - 957 opls_146 62 TRP HH2 335 0.115 1.008 - 958 opls_235 62 TRP C 336 0.5 12.011 - 959 opls_236 62 TRP O 336 -0.5 15.9994 ; qtot 4 -; residue 63 TRP rtp TRP q 0.0 - 960 opls_238 63 TRP N 337 -0.5 14.0067 - 961 opls_241 63 TRP H 337 0.3 1.008 - 962 opls_224B 63 TRP CA 337 0.14 12.011 - 963 opls_140 63 TRP HA 337 0.06 1.008 - 964 opls_136 63 TRP CB 338 -0.12 12.011 - 965 opls_140 63 TRP HB1 338 0.06 1.008 - 966 opls_140 63 TRP HB2 338 0.06 1.008 - 967 opls_500 63 TRP CG 339 0.075 12.011 - 968 opls_514 63 TRP CD1 340 -0.115 12.011 - 969 opls_146 63 TRP HD1 340 0.115 1.008 - 970 opls_501 63 TRP CD2 341 -0.055 12.011 - 971 opls_503 63 TRP NE1 342 -0.57 14.0067 - 972 opls_504 63 TRP HE1 342 0.42 1.008 - 973 opls_502 63 TRP CE2 342 0.13 12.011 - 974 opls_145 63 TRP CE3 343 -0.115 12.011 - 975 opls_146 63 TRP HE3 343 0.115 1.008 - 976 opls_145 63 TRP CZ2 344 -0.115 12.011 - 977 opls_146 63 TRP HZ2 344 0.115 1.008 - 978 opls_145 63 TRP CZ3 345 -0.115 12.011 - 979 opls_146 63 TRP HZ3 345 0.115 1.008 - 980 opls_145 63 TRP CH2 346 -0.115 12.011 - 981 opls_146 63 TRP HH2 346 0.115 1.008 - 982 opls_235 63 TRP C 347 0.5 12.011 - 983 opls_236 63 TRP O 347 -0.5 15.9994 ; qtot 4 -; residue 64 CYS rtp CYS2 q 0.0 - 984 opls_238 64 CYS N 348 -0.5 14.0067 - 985 opls_241 64 CYS H 348 0.3 1.008 - 986 opls_224B 64 CYS CA 348 0.14 12.011 - 987 opls_140 64 CYS HA 348 0.06 1.008 - 988 opls_214 64 CYS CB 349 0.0975 12.011 - 989 opls_140 64 CYS HB1 349 0.06 1.008 - 990 opls_140 64 CYS HB2 349 0.06 1.008 - 991 opls_203 64 CYS SG 349 -0.2175 32.06 - 992 opls_235 64 CYS C 350 0.5 12.011 - 993 opls_236 64 CYS O 350 -0.5 15.9994 ; qtot 4 -; residue 65 ASN rtp ASN q 0.0 - 994 opls_238 65 ASN N 351 -0.5 14.0067 - 995 opls_241 65 ASN H 351 0.3 1.008 - 996 opls_224B 65 ASN CA 352 0.14 12.011 - 997 opls_140 65 ASN HA 352 0.06 1.008 - 998 opls_136 65 ASN CB 353 -0.12 12.011 - 999 opls_140 65 ASN HB1 353 0.06 1.008 - 1000 opls_140 65 ASN HB2 353 0.06 1.008 - 1001 opls_235 65 ASN CG 354 0.5 12.011 - 1002 opls_236 65 ASN OD1 354 -0.5 15.9994 - 1003 opls_237 65 ASN ND2 355 -0.76 14.0067 - 1004 opls_240 65 ASN HD21 355 0.38 1.008 - 1005 opls_240 65 ASN HD22 355 0.38 1.008 - 1006 opls_235 65 ASN C 356 0.5 12.011 - 1007 opls_236 65 ASN O 356 -0.5 15.9994 ; qtot 4 -; residue 66 ASP rtp ASP q -1.0 - 1008 opls_238 66 ASP N 357 -0.5 14.0067 - 1009 opls_241 66 ASP H 357 0.3 1.008 - 1010 opls_224B 66 ASP CA 357 0.14 12.011 - 1011 opls_140 66 ASP HA 357 0.06 1.008 - 1012 opls_274 66 ASP CB 358 -0.22 12.011 - 1013 opls_140 66 ASP HB1 358 0.06 1.008 - 1014 opls_140 66 ASP HB2 358 0.06 1.008 - 1015 opls_271 66 ASP CG 359 0.7 12.011 - 1016 opls_272 66 ASP OD1 359 -0.8 15.9994 - 1017 opls_272 66 ASP OD2 359 -0.8 15.9994 - 1018 opls_235 66 ASP C 360 0.5 12.011 - 1019 opls_236 66 ASP O 360 -0.5 15.9994 ; qtot 3 -; residue 67 GLY rtp GLY q 0.0 - 1020 opls_238 67 GLY N 361 -0.5 14.0067 - 1021 opls_241 67 GLY H 361 0.3 1.008 - 1022 opls_223B 67 GLY CA 361 0.08 12.011 - 1023 opls_140 67 GLY HA1 361 0.06 1.008 - 1024 opls_140 67 GLY HA2 361 0.06 1.008 - 1025 opls_235 67 GLY C 362 0.5 12.011 - 1026 opls_236 67 GLY O 362 -0.5 15.9994 ; qtot 3 -; residue 68 ARG rtp ARG q +1.0 - 1027 opls_238 68 ARG N 363 -0.5 14.0067 - 1028 opls_241 68 ARG H 363 0.3 1.008 - 1029 opls_224B 68 ARG CA 363 0.14 12.011 - 1030 opls_140 68 ARG HA 363 0.06 1.008 - 1031 opls_136 68 ARG CB 364 -0.12 12.011 - 1032 opls_140 68 ARG HB1 364 0.06 1.008 - 1033 opls_140 68 ARG HB2 364 0.06 1.008 - 1034 opls_308 68 ARG CG 365 -0.05 12.011 - 1035 opls_140 68 ARG HG1 365 0.06 1.008 - 1036 opls_140 68 ARG HG2 365 0.06 1.008 - 1037 opls_307 68 ARG CD 366 0.19 12.011 - 1038 opls_140 68 ARG HD1 366 0.06 1.008 - 1039 opls_140 68 ARG HD2 366 0.06 1.008 - 1040 opls_303 68 ARG NE 367 -0.7 14.0067 - 1041 opls_304 68 ARG HE 367 0.44 1.008 - 1042 opls_302 68 ARG CZ 367 0.64 12.011 - 1043 opls_300 68 ARG NH1 368 -0.8 14.0067 - 1044 opls_301 68 ARG HH11 368 0.46 1.008 - 1045 opls_301 68 ARG HH12 368 0.46 1.008 - 1046 opls_300 68 ARG NH2 369 -0.8 14.0067 - 1047 opls_301 68 ARG HH21 369 0.46 1.008 - 1048 opls_301 68 ARG HH22 369 0.46 1.008 - 1049 opls_235 68 ARG C 370 0.5 12.011 - 1050 opls_236 68 ARG O 370 -0.5 15.9994 ; qtot 4 -; residue 69 THR rtp THR q 0.0 - 1051 opls_238 69 THR N 371 -0.5 14.0067 - 1052 opls_241 69 THR H 371 0.3 1.008 - 1053 opls_224B 69 THR CA 371 0.14 12.011 - 1054 opls_140 69 THR HA 371 0.06 1.008 - 1055 opls_158 69 THR CB 372 0.205 12.011 - 1056 opls_140 69 THR HB 372 0.06 1.008 - 1057 opls_154 69 THR OG1 372 -0.683 15.9994 - 1058 opls_155 69 THR HG1 372 0.418 1.008 - 1059 opls_135 69 THR CG2 373 -0.18 12.011 - 1060 opls_140 69 THR HG21 373 0.06 1.008 - 1061 opls_140 69 THR HG22 373 0.06 1.008 - 1062 opls_140 69 THR HG23 373 0.06 1.008 - 1063 opls_235 69 THR C 374 0.5 12.011 - 1064 opls_236 69 THR O 374 -0.5 15.9994 ; qtot 4 -; residue 70 PRO rtp PRO q 0.0 - 1065 opls_239 70 PRO N 375 -0.14 14.0067 - 1066 opls_246 70 PRO CA 375 0.01 12.011 - 1067 opls_140 70 PRO HA 375 0.06 1.008 - 1068 opls_136 70 PRO CB 376 -0.12 12.011 - 1069 opls_140 70 PRO HB1 376 0.06 1.008 - 1070 opls_140 70 PRO HB2 376 0.06 1.008 - 1071 opls_136 70 PRO CG 377 -0.12 12.011 - 1072 opls_140 70 PRO HG1 377 0.06 1.008 - 1073 opls_140 70 PRO HG2 377 0.06 1.008 - 1074 opls_245 70 PRO CD 378 -0.05 12.011 - 1075 opls_140 70 PRO HD1 378 0.06 1.008 - 1076 opls_140 70 PRO HD2 378 0.06 1.008 - 1077 opls_235 70 PRO C 379 0.5 12.011 - 1078 opls_236 70 PRO O 379 -0.5 15.9994 ; qtot 4 -; residue 71 GLY rtp GLY q 0.0 - 1079 opls_238 71 GLY N 380 -0.5 14.0067 - 1080 opls_241 71 GLY H 380 0.3 1.008 - 1081 opls_223B 71 GLY CA 380 0.08 12.011 - 1082 opls_140 71 GLY HA1 380 0.06 1.008 - 1083 opls_140 71 GLY HA2 380 0.06 1.008 - 1084 opls_235 71 GLY C 381 0.5 12.011 - 1085 opls_236 71 GLY O 381 -0.5 15.9994 ; qtot 4 -; residue 72 SER rtp SER q 0.0 - 1086 opls_238 72 SER N 382 -0.5 14.0067 - 1087 opls_241 72 SER H 382 0.3 1.008 - 1088 opls_224B 72 SER CA 382 0.14 12.011 - 1089 opls_140 72 SER HA 382 0.06 1.008 - 1090 opls_157 72 SER CB 383 0.145 12.011 - 1091 opls_140 72 SER HB1 383 0.06 1.008 - 1092 opls_140 72 SER HB2 383 0.06 1.008 - 1093 opls_154 72 SER OG 384 -0.683 15.9994 - 1094 opls_155 72 SER HG 384 0.418 1.008 - 1095 opls_235 72 SER C 385 0.5 12.011 - 1096 opls_236 72 SER O 385 -0.5 15.9994 ; qtot 4 -; residue 73 ARG rtp ARG q +1.0 - 1097 opls_238 73 ARG N 386 -0.5 14.0067 - 1098 opls_241 73 ARG H 386 0.3 1.008 - 1099 opls_224B 73 ARG CA 386 0.14 12.011 - 1100 opls_140 73 ARG HA 386 0.06 1.008 - 1101 opls_136 73 ARG CB 387 -0.12 12.011 - 1102 opls_140 73 ARG HB1 387 0.06 1.008 - 1103 opls_140 73 ARG HB2 387 0.06 1.008 - 1104 opls_308 73 ARG CG 388 -0.05 12.011 - 1105 opls_140 73 ARG HG1 388 0.06 1.008 - 1106 opls_140 73 ARG HG2 388 0.06 1.008 - 1107 opls_307 73 ARG CD 389 0.19 12.011 - 1108 opls_140 73 ARG HD1 389 0.06 1.008 - 1109 opls_140 73 ARG HD2 389 0.06 1.008 - 1110 opls_303 73 ARG NE 390 -0.7 14.0067 - 1111 opls_304 73 ARG HE 390 0.44 1.008 - 1112 opls_302 73 ARG CZ 390 0.64 12.011 - 1113 opls_300 73 ARG NH1 391 -0.8 14.0067 - 1114 opls_301 73 ARG HH11 391 0.46 1.008 - 1115 opls_301 73 ARG HH12 391 0.46 1.008 - 1116 opls_300 73 ARG NH2 392 -0.8 14.0067 - 1117 opls_301 73 ARG HH21 392 0.46 1.008 - 1118 opls_301 73 ARG HH22 392 0.46 1.008 - 1119 opls_235 73 ARG C 393 0.5 12.011 - 1120 opls_236 73 ARG O 393 -0.5 15.9994 ; qtot 5 -; residue 74 ASN rtp ASN q 0.0 - 1121 opls_238 74 ASN N 394 -0.5 14.0067 - 1122 opls_241 74 ASN H 394 0.3 1.008 - 1123 opls_224B 74 ASN CA 395 0.14 12.011 - 1124 opls_140 74 ASN HA 395 0.06 1.008 - 1125 opls_136 74 ASN CB 396 -0.12 12.011 - 1126 opls_140 74 ASN HB1 396 0.06 1.008 - 1127 opls_140 74 ASN HB2 396 0.06 1.008 - 1128 opls_235 74 ASN CG 397 0.5 12.011 - 1129 opls_236 74 ASN OD1 397 -0.5 15.9994 - 1130 opls_237 74 ASN ND2 398 -0.76 14.0067 - 1131 opls_240 74 ASN HD21 398 0.38 1.008 - 1132 opls_240 74 ASN HD22 398 0.38 1.008 - 1133 opls_235 74 ASN C 399 0.5 12.011 - 1134 opls_236 74 ASN O 399 -0.5 15.9994 ; qtot 5 -; residue 75 LEU rtp LEU q 0.0 - 1135 opls_238 75 LEU N 400 -0.5 14.0067 - 1136 opls_241 75 LEU H 400 0.3 1.008 - 1137 opls_224B 75 LEU CA 400 0.14 12.011 - 1138 opls_140 75 LEU HA 400 0.06 1.008 - 1139 opls_136 75 LEU CB 401 -0.12 12.011 - 1140 opls_140 75 LEU HB1 401 0.06 1.008 - 1141 opls_140 75 LEU HB2 401 0.06 1.008 - 1142 opls_137 75 LEU CG 402 -0.06 12.011 - 1143 opls_140 75 LEU HG 402 0.06 1.008 - 1144 opls_135 75 LEU CD1 403 -0.18 12.011 - 1145 opls_140 75 LEU HD11 403 0.06 1.008 - 1146 opls_140 75 LEU HD12 403 0.06 1.008 - 1147 opls_140 75 LEU HD13 403 0.06 1.008 - 1148 opls_135 75 LEU CD2 404 -0.18 12.011 - 1149 opls_140 75 LEU HD21 404 0.06 1.008 - 1150 opls_140 75 LEU HD22 404 0.06 1.008 - 1151 opls_140 75 LEU HD23 404 0.06 1.008 - 1152 opls_235 75 LEU C 405 0.5 12.011 - 1153 opls_236 75 LEU O 405 -0.5 15.9994 ; qtot 5 -; residue 76 CYS rtp CYS2 q 0.0 - 1154 opls_238 76 CYS N 406 -0.5 14.0067 - 1155 opls_241 76 CYS H 406 0.3 1.008 - 1156 opls_224B 76 CYS CA 406 0.14 12.011 - 1157 opls_140 76 CYS HA 406 0.06 1.008 - 1158 opls_214 76 CYS CB 407 0.0975 12.011 - 1159 opls_140 76 CYS HB1 407 0.06 1.008 - 1160 opls_140 76 CYS HB2 407 0.06 1.008 - 1161 opls_203 76 CYS SG 407 -0.2175 32.06 - 1162 opls_235 76 CYS C 408 0.5 12.011 - 1163 opls_236 76 CYS O 408 -0.5 15.9994 ; qtot 5 -; residue 77 ASN rtp ASN q 0.0 - 1164 opls_238 77 ASN N 409 -0.5 14.0067 - 1165 opls_241 77 ASN H 409 0.3 1.008 - 1166 opls_224B 77 ASN CA 410 0.14 12.011 - 1167 opls_140 77 ASN HA 410 0.06 1.008 - 1168 opls_136 77 ASN CB 411 -0.12 12.011 - 1169 opls_140 77 ASN HB1 411 0.06 1.008 - 1170 opls_140 77 ASN HB2 411 0.06 1.008 - 1171 opls_235 77 ASN CG 412 0.5 12.011 - 1172 opls_236 77 ASN OD1 412 -0.5 15.9994 - 1173 opls_237 77 ASN ND2 413 -0.76 14.0067 - 1174 opls_240 77 ASN HD21 413 0.38 1.008 - 1175 opls_240 77 ASN HD22 413 0.38 1.008 - 1176 opls_235 77 ASN C 414 0.5 12.011 - 1177 opls_236 77 ASN O 414 -0.5 15.9994 ; qtot 5 -; residue 78 ILE rtp ILE q 0.0 - 1178 opls_238 78 ILE N 415 -0.5 14.0067 - 1179 opls_241 78 ILE H 415 0.3 1.008 - 1180 opls_224B 78 ILE CA 415 0.14 12.011 - 1181 opls_140 78 ILE HA 415 0.06 1.008 - 1182 opls_137 78 ILE CB 416 -0.06 12.011 - 1183 opls_140 78 ILE HB 416 0.06 1.008 - 1184 opls_136 78 ILE CG1 417 -0.12 12.011 - 1185 opls_140 78 ILE HG11 417 0.06 1.008 - 1186 opls_140 78 ILE HG12 417 0.06 1.008 - 1187 opls_135 78 ILE CG2 418 -0.18 12.011 - 1188 opls_140 78 ILE HG21 418 0.06 1.008 - 1189 opls_140 78 ILE HG22 418 0.06 1.008 - 1190 opls_140 78 ILE HG23 418 0.06 1.008 - 1191 opls_135 78 ILE CD 419 -0.18 12.011 - 1192 opls_140 78 ILE HD1 419 0.06 1.008 - 1193 opls_140 78 ILE HD2 419 0.06 1.008 - 1194 opls_140 78 ILE HD3 419 0.06 1.008 - 1195 opls_235 78 ILE C 420 0.5 12.011 - 1196 opls_236 78 ILE O 420 -0.5 15.9994 ; qtot 5 -; residue 79 PRO rtp PRO q 0.0 - 1197 opls_239 79 PRO N 421 -0.14 14.0067 - 1198 opls_246 79 PRO CA 421 0.01 12.011 - 1199 opls_140 79 PRO HA 421 0.06 1.008 - 1200 opls_136 79 PRO CB 422 -0.12 12.011 - 1201 opls_140 79 PRO HB1 422 0.06 1.008 - 1202 opls_140 79 PRO HB2 422 0.06 1.008 - 1203 opls_136 79 PRO CG 423 -0.12 12.011 - 1204 opls_140 79 PRO HG1 423 0.06 1.008 - 1205 opls_140 79 PRO HG2 423 0.06 1.008 - 1206 opls_245 79 PRO CD 424 -0.05 12.011 - 1207 opls_140 79 PRO HD1 424 0.06 1.008 - 1208 opls_140 79 PRO HD2 424 0.06 1.008 - 1209 opls_235 79 PRO C 425 0.5 12.011 - 1210 opls_236 79 PRO O 425 -0.5 15.9994 ; qtot 5 -; residue 80 CYS rtp CYS2 q 0.0 - 1211 opls_238 80 CYS N 426 -0.5 14.0067 - 1212 opls_241 80 CYS H 426 0.3 1.008 - 1213 opls_224B 80 CYS CA 426 0.14 12.011 - 1214 opls_140 80 CYS HA 426 0.06 1.008 - 1215 opls_214 80 CYS CB 427 0.0975 12.011 - 1216 opls_140 80 CYS HB1 427 0.06 1.008 - 1217 opls_140 80 CYS HB2 427 0.06 1.008 - 1218 opls_203 80 CYS SG 427 -0.2175 32.06 - 1219 opls_235 80 CYS C 428 0.5 12.011 - 1220 opls_236 80 CYS O 428 -0.5 15.9994 ; qtot 5 -; residue 81 SER rtp SER q 0.0 - 1221 opls_238 81 SER N 429 -0.5 14.0067 - 1222 opls_241 81 SER H 429 0.3 1.008 - 1223 opls_224B 81 SER CA 429 0.14 12.011 - 1224 opls_140 81 SER HA 429 0.06 1.008 - 1225 opls_157 81 SER CB 430 0.145 12.011 - 1226 opls_140 81 SER HB1 430 0.06 1.008 - 1227 opls_140 81 SER HB2 430 0.06 1.008 - 1228 opls_154 81 SER OG 431 -0.683 15.9994 - 1229 opls_155 81 SER HG 431 0.418 1.008 - 1230 opls_235 81 SER C 432 0.5 12.011 - 1231 opls_236 81 SER O 432 -0.5 15.9994 ; qtot 5 -; residue 82 ALA rtp ALA q 0.0 - 1232 opls_238 82 ALA N 433 -0.5 14.0067 - 1233 opls_241 82 ALA H 433 0.3 1.008 - 1234 opls_224B 82 ALA CA 433 0.14 12.011 - 1235 opls_140 82 ALA HA 433 0.06 1.008 - 1236 opls_135 82 ALA CB 434 -0.18 12.011 - 1237 opls_140 82 ALA HB1 434 0.06 1.008 - 1238 opls_140 82 ALA HB2 434 0.06 1.008 - 1239 opls_140 82 ALA HB3 434 0.06 1.008 - 1240 opls_235 82 ALA C 435 0.5 12.011 - 1241 opls_236 82 ALA O 435 -0.5 15.9994 ; qtot 5 -; residue 83 LEU rtp LEU q 0.0 - 1242 opls_238 83 LEU N 436 -0.5 14.0067 - 1243 opls_241 83 LEU H 436 0.3 1.008 - 1244 opls_224B 83 LEU CA 436 0.14 12.011 - 1245 opls_140 83 LEU HA 436 0.06 1.008 - 1246 opls_136 83 LEU CB 437 -0.12 12.011 - 1247 opls_140 83 LEU HB1 437 0.06 1.008 - 1248 opls_140 83 LEU HB2 437 0.06 1.008 - 1249 opls_137 83 LEU CG 438 -0.06 12.011 - 1250 opls_140 83 LEU HG 438 0.06 1.008 - 1251 opls_135 83 LEU CD1 439 -0.18 12.011 - 1252 opls_140 83 LEU HD11 439 0.06 1.008 - 1253 opls_140 83 LEU HD12 439 0.06 1.008 - 1254 opls_140 83 LEU HD13 439 0.06 1.008 - 1255 opls_135 83 LEU CD2 440 -0.18 12.011 - 1256 opls_140 83 LEU HD21 440 0.06 1.008 - 1257 opls_140 83 LEU HD22 440 0.06 1.008 - 1258 opls_140 83 LEU HD23 440 0.06 1.008 - 1259 opls_235 83 LEU C 441 0.5 12.011 - 1260 opls_236 83 LEU O 441 -0.5 15.9994 ; qtot 5 -; residue 84 LEU rtp LEU q 0.0 - 1261 opls_238 84 LEU N 442 -0.5 14.0067 - 1262 opls_241 84 LEU H 442 0.3 1.008 - 1263 opls_224B 84 LEU CA 442 0.14 12.011 - 1264 opls_140 84 LEU HA 442 0.06 1.008 - 1265 opls_136 84 LEU CB 443 -0.12 12.011 - 1266 opls_140 84 LEU HB1 443 0.06 1.008 - 1267 opls_140 84 LEU HB2 443 0.06 1.008 - 1268 opls_137 84 LEU CG 444 -0.06 12.011 - 1269 opls_140 84 LEU HG 444 0.06 1.008 - 1270 opls_135 84 LEU CD1 445 -0.18 12.011 - 1271 opls_140 84 LEU HD11 445 0.06 1.008 - 1272 opls_140 84 LEU HD12 445 0.06 1.008 - 1273 opls_140 84 LEU HD13 445 0.06 1.008 - 1274 opls_135 84 LEU CD2 446 -0.18 12.011 - 1275 opls_140 84 LEU HD21 446 0.06 1.008 - 1276 opls_140 84 LEU HD22 446 0.06 1.008 - 1277 opls_140 84 LEU HD23 446 0.06 1.008 - 1278 opls_235 84 LEU C 447 0.5 12.011 - 1279 opls_236 84 LEU O 447 -0.5 15.9994 ; qtot 5 -; residue 85 SER rtp SER q 0.0 - 1280 opls_238 85 SER N 448 -0.5 14.0067 - 1281 opls_241 85 SER H 448 0.3 1.008 - 1282 opls_224B 85 SER CA 448 0.14 12.011 - 1283 opls_140 85 SER HA 448 0.06 1.008 - 1284 opls_157 85 SER CB 449 0.145 12.011 - 1285 opls_140 85 SER HB1 449 0.06 1.008 - 1286 opls_140 85 SER HB2 449 0.06 1.008 - 1287 opls_154 85 SER OG 450 -0.683 15.9994 - 1288 opls_155 85 SER HG 450 0.418 1.008 - 1289 opls_235 85 SER C 451 0.5 12.011 - 1290 opls_236 85 SER O 451 -0.5 15.9994 ; qtot 5 -; residue 86 SER rtp SER q 0.0 - 1291 opls_238 86 SER N 452 -0.5 14.0067 - 1292 opls_241 86 SER H 452 0.3 1.008 - 1293 opls_224B 86 SER CA 452 0.14 12.011 - 1294 opls_140 86 SER HA 452 0.06 1.008 - 1295 opls_157 86 SER CB 453 0.145 12.011 - 1296 opls_140 86 SER HB1 453 0.06 1.008 - 1297 opls_140 86 SER HB2 453 0.06 1.008 - 1298 opls_154 86 SER OG 454 -0.683 15.9994 - 1299 opls_155 86 SER HG 454 0.418 1.008 - 1300 opls_235 86 SER C 455 0.5 12.011 - 1301 opls_236 86 SER O 455 -0.5 15.9994 ; qtot 5 -; residue 87 ASP rtp ASP q -1.0 - 1302 opls_238 87 ASP N 456 -0.5 14.0067 - 1303 opls_241 87 ASP H 456 0.3 1.008 - 1304 opls_224B 87 ASP CA 456 0.14 12.011 - 1305 opls_140 87 ASP HA 456 0.06 1.008 - 1306 opls_274 87 ASP CB 457 -0.22 12.011 - 1307 opls_140 87 ASP HB1 457 0.06 1.008 - 1308 opls_140 87 ASP HB2 457 0.06 1.008 - 1309 opls_271 87 ASP CG 458 0.7 12.011 - 1310 opls_272 87 ASP OD1 458 -0.8 15.9994 - 1311 opls_272 87 ASP OD2 458 -0.8 15.9994 - 1312 opls_235 87 ASP C 459 0.5 12.011 - 1313 opls_236 87 ASP O 459 -0.5 15.9994 ; qtot 4 -; residue 88 ILE rtp ILE q 0.0 - 1314 opls_238 88 ILE N 460 -0.5 14.0067 - 1315 opls_241 88 ILE H 460 0.3 1.008 - 1316 opls_224B 88 ILE CA 460 0.14 12.011 - 1317 opls_140 88 ILE HA 460 0.06 1.008 - 1318 opls_137 88 ILE CB 461 -0.06 12.011 - 1319 opls_140 88 ILE HB 461 0.06 1.008 - 1320 opls_136 88 ILE CG1 462 -0.12 12.011 - 1321 opls_140 88 ILE HG11 462 0.06 1.008 - 1322 opls_140 88 ILE HG12 462 0.06 1.008 - 1323 opls_135 88 ILE CG2 463 -0.18 12.011 - 1324 opls_140 88 ILE HG21 463 0.06 1.008 - 1325 opls_140 88 ILE HG22 463 0.06 1.008 - 1326 opls_140 88 ILE HG23 463 0.06 1.008 - 1327 opls_135 88 ILE CD 464 -0.18 12.011 - 1328 opls_140 88 ILE HD1 464 0.06 1.008 - 1329 opls_140 88 ILE HD2 464 0.06 1.008 - 1330 opls_140 88 ILE HD3 464 0.06 1.008 - 1331 opls_235 88 ILE C 465 0.5 12.011 - 1332 opls_236 88 ILE O 465 -0.5 15.9994 ; qtot 4 -; residue 89 THR rtp THR q 0.0 - 1333 opls_238 89 THR N 466 -0.5 14.0067 - 1334 opls_241 89 THR H 466 0.3 1.008 - 1335 opls_224B 89 THR CA 466 0.14 12.011 - 1336 opls_140 89 THR HA 466 0.06 1.008 - 1337 opls_158 89 THR CB 467 0.205 12.011 - 1338 opls_140 89 THR HB 467 0.06 1.008 - 1339 opls_154 89 THR OG1 467 -0.683 15.9994 - 1340 opls_155 89 THR HG1 467 0.418 1.008 - 1341 opls_135 89 THR CG2 468 -0.18 12.011 - 1342 opls_140 89 THR HG21 468 0.06 1.008 - 1343 opls_140 89 THR HG22 468 0.06 1.008 - 1344 opls_140 89 THR HG23 468 0.06 1.008 - 1345 opls_235 89 THR C 469 0.5 12.011 - 1346 opls_236 89 THR O 469 -0.5 15.9994 ; qtot 4 -; residue 90 ALA rtp ALA q 0.0 - 1347 opls_238 90 ALA N 470 -0.5 14.0067 - 1348 opls_241 90 ALA H 470 0.3 1.008 - 1349 opls_224B 90 ALA CA 470 0.14 12.011 - 1350 opls_140 90 ALA HA 470 0.06 1.008 - 1351 opls_135 90 ALA CB 471 -0.18 12.011 - 1352 opls_140 90 ALA HB1 471 0.06 1.008 - 1353 opls_140 90 ALA HB2 471 0.06 1.008 - 1354 opls_140 90 ALA HB3 471 0.06 1.008 - 1355 opls_235 90 ALA C 472 0.5 12.011 - 1356 opls_236 90 ALA O 472 -0.5 15.9994 ; qtot 4 -; residue 91 SER rtp SER q 0.0 - 1357 opls_238 91 SER N 473 -0.5 14.0067 - 1358 opls_241 91 SER H 473 0.3 1.008 - 1359 opls_224B 91 SER CA 473 0.14 12.011 - 1360 opls_140 91 SER HA 473 0.06 1.008 - 1361 opls_157 91 SER CB 474 0.145 12.011 - 1362 opls_140 91 SER HB1 474 0.06 1.008 - 1363 opls_140 91 SER HB2 474 0.06 1.008 - 1364 opls_154 91 SER OG 475 -0.683 15.9994 - 1365 opls_155 91 SER HG 475 0.418 1.008 - 1366 opls_235 91 SER C 476 0.5 12.011 - 1367 opls_236 91 SER O 476 -0.5 15.9994 ; qtot 4 -; residue 92 VAL rtp VAL q 0.0 - 1368 opls_238 92 VAL N 477 -0.5 14.0067 - 1369 opls_241 92 VAL H 477 0.3 1.008 - 1370 opls_224B 92 VAL CA 477 0.14 12.011 - 1371 opls_140 92 VAL HA 477 0.06 1.008 - 1372 opls_137 92 VAL CB 478 -0.06 12.011 - 1373 opls_140 92 VAL HB 478 0.06 1.008 - 1374 opls_135 92 VAL CG1 479 -0.18 12.011 - 1375 opls_140 92 VAL HG11 479 0.06 1.008 - 1376 opls_140 92 VAL HG12 479 0.06 1.008 - 1377 opls_140 92 VAL HG13 479 0.06 1.008 - 1378 opls_135 92 VAL CG2 480 -0.18 12.011 - 1379 opls_140 92 VAL HG21 480 0.06 1.008 - 1380 opls_140 92 VAL HG22 480 0.06 1.008 - 1381 opls_140 92 VAL HG23 480 0.06 1.008 - 1382 opls_235 92 VAL C 481 0.5 12.011 - 1383 opls_236 92 VAL O 481 -0.5 15.9994 ; qtot 4 -; residue 93 ASN rtp ASN q 0.0 - 1384 opls_238 93 ASN N 482 -0.5 14.0067 - 1385 opls_241 93 ASN H 482 0.3 1.008 - 1386 opls_224B 93 ASN CA 483 0.14 12.011 - 1387 opls_140 93 ASN HA 483 0.06 1.008 - 1388 opls_136 93 ASN CB 484 -0.12 12.011 - 1389 opls_140 93 ASN HB1 484 0.06 1.008 - 1390 opls_140 93 ASN HB2 484 0.06 1.008 - 1391 opls_235 93 ASN CG 485 0.5 12.011 - 1392 opls_236 93 ASN OD1 485 -0.5 15.9994 - 1393 opls_237 93 ASN ND2 486 -0.76 14.0067 - 1394 opls_240 93 ASN HD21 486 0.38 1.008 - 1395 opls_240 93 ASN HD22 486 0.38 1.008 - 1396 opls_235 93 ASN C 487 0.5 12.011 - 1397 opls_236 93 ASN O 487 -0.5 15.9994 ; qtot 4 -; residue 94 CYS rtp CYS2 q 0.0 - 1398 opls_238 94 CYS N 488 -0.5 14.0067 - 1399 opls_241 94 CYS H 488 0.3 1.008 - 1400 opls_224B 94 CYS CA 488 0.14 12.011 - 1401 opls_140 94 CYS HA 488 0.06 1.008 - 1402 opls_214 94 CYS CB 489 0.0975 12.011 - 1403 opls_140 94 CYS HB1 489 0.06 1.008 - 1404 opls_140 94 CYS HB2 489 0.06 1.008 - 1405 opls_203 94 CYS SG 489 -0.2175 32.06 - 1406 opls_235 94 CYS C 490 0.5 12.011 - 1407 opls_236 94 CYS O 490 -0.5 15.9994 ; qtot 4 -; residue 95 ALA rtp ALA q 0.0 - 1408 opls_238 95 ALA N 491 -0.5 14.0067 - 1409 opls_241 95 ALA H 491 0.3 1.008 - 1410 opls_224B 95 ALA CA 491 0.14 12.011 - 1411 opls_140 95 ALA HA 491 0.06 1.008 - 1412 opls_135 95 ALA CB 492 -0.18 12.011 - 1413 opls_140 95 ALA HB1 492 0.06 1.008 - 1414 opls_140 95 ALA HB2 492 0.06 1.008 - 1415 opls_140 95 ALA HB3 492 0.06 1.008 - 1416 opls_235 95 ALA C 493 0.5 12.011 - 1417 opls_236 95 ALA O 493 -0.5 15.9994 ; qtot 4 -; residue 96 LYS rtp LYSH q +1.0 - 1418 opls_238 96 LYS N 494 -0.5 14.0067 - 1419 opls_241 96 LYS H 494 0.3 1.008 - 1420 opls_224B 96 LYS CA 494 0.14 12.011 - 1421 opls_140 96 LYS HA 494 0.06 1.008 - 1422 opls_136 96 LYS CB 495 -0.12 12.011 - 1423 opls_140 96 LYS HB1 495 0.06 1.008 - 1424 opls_140 96 LYS HB2 495 0.06 1.008 - 1425 opls_136 96 LYS CG 496 -0.12 12.011 - 1426 opls_140 96 LYS HG1 496 0.06 1.008 - 1427 opls_140 96 LYS HG2 496 0.06 1.008 - 1428 opls_136 96 LYS CD 497 -0.12 12.011 - 1429 opls_140 96 LYS HD1 497 0.06 1.008 - 1430 opls_140 96 LYS HD2 497 0.06 1.008 - 1431 opls_292 96 LYS CE 498 0.19 12.011 - 1432 opls_140 96 LYS HE1 498 0.06 1.008 - 1433 opls_140 96 LYS HE2 498 0.06 1.008 - 1434 opls_287 96 LYS NZ 499 -0.3 14.0067 - 1435 opls_290 96 LYS HZ1 499 0.33 1.008 - 1436 opls_290 96 LYS HZ2 499 0.33 1.008 - 1437 opls_290 96 LYS HZ3 499 0.33 1.008 - 1438 opls_235 96 LYS C 500 0.5 12.011 - 1439 opls_236 96 LYS O 500 -0.5 15.9994 ; qtot 5 -; residue 97 LYS rtp LYSH q +1.0 - 1440 opls_238 97 LYS N 501 -0.5 14.0067 - 1441 opls_241 97 LYS H 501 0.3 1.008 - 1442 opls_224B 97 LYS CA 501 0.14 12.011 - 1443 opls_140 97 LYS HA 501 0.06 1.008 - 1444 opls_136 97 LYS CB 502 -0.12 12.011 - 1445 opls_140 97 LYS HB1 502 0.06 1.008 - 1446 opls_140 97 LYS HB2 502 0.06 1.008 - 1447 opls_136 97 LYS CG 503 -0.12 12.011 - 1448 opls_140 97 LYS HG1 503 0.06 1.008 - 1449 opls_140 97 LYS HG2 503 0.06 1.008 - 1450 opls_136 97 LYS CD 504 -0.12 12.011 - 1451 opls_140 97 LYS HD1 504 0.06 1.008 - 1452 opls_140 97 LYS HD2 504 0.06 1.008 - 1453 opls_292 97 LYS CE 505 0.19 12.011 - 1454 opls_140 97 LYS HE1 505 0.06 1.008 - 1455 opls_140 97 LYS HE2 505 0.06 1.008 - 1456 opls_287 97 LYS NZ 506 -0.3 14.0067 - 1457 opls_290 97 LYS HZ1 506 0.33 1.008 - 1458 opls_290 97 LYS HZ2 506 0.33 1.008 - 1459 opls_290 97 LYS HZ3 506 0.33 1.008 - 1460 opls_235 97 LYS C 507 0.5 12.011 - 1461 opls_236 97 LYS O 507 -0.5 15.9994 ; qtot 6 -; residue 98 ILE rtp ILE q 0.0 - 1462 opls_238 98 ILE N 508 -0.5 14.0067 - 1463 opls_241 98 ILE H 508 0.3 1.008 - 1464 opls_224B 98 ILE CA 508 0.14 12.011 - 1465 opls_140 98 ILE HA 508 0.06 1.008 - 1466 opls_137 98 ILE CB 509 -0.06 12.011 - 1467 opls_140 98 ILE HB 509 0.06 1.008 - 1468 opls_136 98 ILE CG1 510 -0.12 12.011 - 1469 opls_140 98 ILE HG11 510 0.06 1.008 - 1470 opls_140 98 ILE HG12 510 0.06 1.008 - 1471 opls_135 98 ILE CG2 511 -0.18 12.011 - 1472 opls_140 98 ILE HG21 511 0.06 1.008 - 1473 opls_140 98 ILE HG22 511 0.06 1.008 - 1474 opls_140 98 ILE HG23 511 0.06 1.008 - 1475 opls_135 98 ILE CD 512 -0.18 12.011 - 1476 opls_140 98 ILE HD1 512 0.06 1.008 - 1477 opls_140 98 ILE HD2 512 0.06 1.008 - 1478 opls_140 98 ILE HD3 512 0.06 1.008 - 1479 opls_235 98 ILE C 513 0.5 12.011 - 1480 opls_236 98 ILE O 513 -0.5 15.9994 ; qtot 6 -; residue 99 VAL rtp VAL q 0.0 - 1481 opls_238 99 VAL N 514 -0.5 14.0067 - 1482 opls_241 99 VAL H 514 0.3 1.008 - 1483 opls_224B 99 VAL CA 514 0.14 12.011 - 1484 opls_140 99 VAL HA 514 0.06 1.008 - 1485 opls_137 99 VAL CB 515 -0.06 12.011 - 1486 opls_140 99 VAL HB 515 0.06 1.008 - 1487 opls_135 99 VAL CG1 516 -0.18 12.011 - 1488 opls_140 99 VAL HG11 516 0.06 1.008 - 1489 opls_140 99 VAL HG12 516 0.06 1.008 - 1490 opls_140 99 VAL HG13 516 0.06 1.008 - 1491 opls_135 99 VAL CG2 517 -0.18 12.011 - 1492 opls_140 99 VAL HG21 517 0.06 1.008 - 1493 opls_140 99 VAL HG22 517 0.06 1.008 - 1494 opls_140 99 VAL HG23 517 0.06 1.008 - 1495 opls_235 99 VAL C 518 0.5 12.011 - 1496 opls_236 99 VAL O 518 -0.5 15.9994 ; qtot 6 -; residue 100 SER rtp SER q 0.0 - 1497 opls_238 100 SER N 519 -0.5 14.0067 - 1498 opls_241 100 SER H 519 0.3 1.008 - 1499 opls_224B 100 SER CA 519 0.14 12.011 - 1500 opls_140 100 SER HA 519 0.06 1.008 - 1501 opls_157 100 SER CB 520 0.145 12.011 - 1502 opls_140 100 SER HB1 520 0.06 1.008 - 1503 opls_140 100 SER HB2 520 0.06 1.008 - 1504 opls_154 100 SER OG 521 -0.683 15.9994 - 1505 opls_155 100 SER HG 521 0.418 1.008 - 1506 opls_235 100 SER C 522 0.5 12.011 - 1507 opls_236 100 SER O 522 -0.5 15.9994 ; qtot 6 -; residue 101 ASP rtp ASP q -1.0 - 1508 opls_238 101 ASP N 523 -0.5 14.0067 - 1509 opls_241 101 ASP H 523 0.3 1.008 - 1510 opls_224B 101 ASP CA 523 0.14 12.011 - 1511 opls_140 101 ASP HA 523 0.06 1.008 - 1512 opls_274 101 ASP CB 524 -0.22 12.011 - 1513 opls_140 101 ASP HB1 524 0.06 1.008 - 1514 opls_140 101 ASP HB2 524 0.06 1.008 - 1515 opls_271 101 ASP CG 525 0.7 12.011 - 1516 opls_272 101 ASP OD1 525 -0.8 15.9994 - 1517 opls_272 101 ASP OD2 525 -0.8 15.9994 - 1518 opls_235 101 ASP C 526 0.5 12.011 - 1519 opls_236 101 ASP O 526 -0.5 15.9994 ; qtot 5 -; residue 102 GLY rtp GLY q 0.0 - 1520 opls_238 102 GLY N 527 -0.5 14.0067 - 1521 opls_241 102 GLY H 527 0.3 1.008 - 1522 opls_223B 102 GLY CA 527 0.08 12.011 - 1523 opls_140 102 GLY HA1 527 0.06 1.008 - 1524 opls_140 102 GLY HA2 527 0.06 1.008 - 1525 opls_235 102 GLY C 528 0.5 12.011 - 1526 opls_236 102 GLY O 528 -0.5 15.9994 ; qtot 5 -; residue 103 ASN rtp ASN q 0.0 - 1527 opls_238 103 ASN N 529 -0.5 14.0067 - 1528 opls_241 103 ASN H 529 0.3 1.008 - 1529 opls_224B 103 ASN CA 530 0.14 12.011 - 1530 opls_140 103 ASN HA 530 0.06 1.008 - 1531 opls_136 103 ASN CB 531 -0.12 12.011 - 1532 opls_140 103 ASN HB1 531 0.06 1.008 - 1533 opls_140 103 ASN HB2 531 0.06 1.008 - 1534 opls_235 103 ASN CG 532 0.5 12.011 - 1535 opls_236 103 ASN OD1 532 -0.5 15.9994 - 1536 opls_237 103 ASN ND2 533 -0.76 14.0067 - 1537 opls_240 103 ASN HD21 533 0.38 1.008 - 1538 opls_240 103 ASN HD22 533 0.38 1.008 - 1539 opls_235 103 ASN C 534 0.5 12.011 - 1540 opls_236 103 ASN O 534 -0.5 15.9994 ; qtot 5 -; residue 104 GLY rtp GLY q 0.0 - 1541 opls_238 104 GLY N 535 -0.5 14.0067 - 1542 opls_241 104 GLY H 535 0.3 1.008 - 1543 opls_223B 104 GLY CA 535 0.08 12.011 - 1544 opls_140 104 GLY HA1 535 0.06 1.008 - 1545 opls_140 104 GLY HA2 535 0.06 1.008 - 1546 opls_235 104 GLY C 536 0.5 12.011 - 1547 opls_236 104 GLY O 536 -0.5 15.9994 ; qtot 5 -; residue 105 MET rtp MET q 0.0 - 1548 opls_238 105 MET N 537 -0.5 14.0067 - 1549 opls_241 105 MET H 537 0.3 1.008 - 1550 opls_224B 105 MET CA 537 0.14 12.011 - 1551 opls_140 105 MET HA 537 0.06 1.008 - 1552 opls_136 105 MET CB 538 -0.12 12.011 - 1553 opls_140 105 MET HB1 538 0.06 1.008 - 1554 opls_140 105 MET HB2 538 0.06 1.008 - 1555 opls_210 105 MET CG 539 0.048 12.011 - 1556 opls_140 105 MET HG1 539 0.06 1.008 - 1557 opls_140 105 MET HG2 539 0.06 1.008 - 1558 opls_202 105 MET SD 540 -0.335 32.06 - 1559 opls_209 105 MET CE 541 -0.013 12.011 - 1560 opls_140 105 MET HE1 541 0.06 1.008 - 1561 opls_140 105 MET HE2 541 0.06 1.008 - 1562 opls_140 105 MET HE3 541 0.06 1.008 - 1563 opls_235 105 MET C 542 0.5 12.011 - 1564 opls_236 105 MET O 542 -0.5 15.9994 ; qtot 5 -; residue 106 ASN rtp ASN q 0.0 - 1565 opls_238 106 ASN N 543 -0.5 14.0067 - 1566 opls_241 106 ASN H 543 0.3 1.008 - 1567 opls_224B 106 ASN CA 544 0.14 12.011 - 1568 opls_140 106 ASN HA 544 0.06 1.008 - 1569 opls_136 106 ASN CB 545 -0.12 12.011 - 1570 opls_140 106 ASN HB1 545 0.06 1.008 - 1571 opls_140 106 ASN HB2 545 0.06 1.008 - 1572 opls_235 106 ASN CG 546 0.5 12.011 - 1573 opls_236 106 ASN OD1 546 -0.5 15.9994 - 1574 opls_237 106 ASN ND2 547 -0.76 14.0067 - 1575 opls_240 106 ASN HD21 547 0.38 1.008 - 1576 opls_240 106 ASN HD22 547 0.38 1.008 - 1577 opls_235 106 ASN C 548 0.5 12.011 - 1578 opls_236 106 ASN O 548 -0.5 15.9994 ; qtot 5 -; residue 107 ALA rtp ALA q 0.0 - 1579 opls_238 107 ALA N 549 -0.5 14.0067 - 1580 opls_241 107 ALA H 549 0.3 1.008 - 1581 opls_224B 107 ALA CA 549 0.14 12.011 - 1582 opls_140 107 ALA HA 549 0.06 1.008 - 1583 opls_135 107 ALA CB 550 -0.18 12.011 - 1584 opls_140 107 ALA HB1 550 0.06 1.008 - 1585 opls_140 107 ALA HB2 550 0.06 1.008 - 1586 opls_140 107 ALA HB3 550 0.06 1.008 - 1587 opls_235 107 ALA C 551 0.5 12.011 - 1588 opls_236 107 ALA O 551 -0.5 15.9994 ; qtot 5 -; residue 108 TRP rtp TRP q 0.0 - 1589 opls_238 108 TRP N 552 -0.5 14.0067 - 1590 opls_241 108 TRP H 552 0.3 1.008 - 1591 opls_224B 108 TRP CA 552 0.14 12.011 - 1592 opls_140 108 TRP HA 552 0.06 1.008 - 1593 opls_136 108 TRP CB 553 -0.12 12.011 - 1594 opls_140 108 TRP HB1 553 0.06 1.008 - 1595 opls_140 108 TRP HB2 553 0.06 1.008 - 1596 opls_500 108 TRP CG 554 0.075 12.011 - 1597 opls_514 108 TRP CD1 555 -0.115 12.011 - 1598 opls_146 108 TRP HD1 555 0.115 1.008 - 1599 opls_501 108 TRP CD2 556 -0.055 12.011 - 1600 opls_503 108 TRP NE1 557 -0.57 14.0067 - 1601 opls_504 108 TRP HE1 557 0.42 1.008 - 1602 opls_502 108 TRP CE2 557 0.13 12.011 - 1603 opls_145 108 TRP CE3 558 -0.115 12.011 - 1604 opls_146 108 TRP HE3 558 0.115 1.008 - 1605 opls_145 108 TRP CZ2 559 -0.115 12.011 - 1606 opls_146 108 TRP HZ2 559 0.115 1.008 - 1607 opls_145 108 TRP CZ3 560 -0.115 12.011 - 1608 opls_146 108 TRP HZ3 560 0.115 1.008 - 1609 opls_145 108 TRP CH2 561 -0.115 12.011 - 1610 opls_146 108 TRP HH2 561 0.115 1.008 - 1611 opls_235 108 TRP C 562 0.5 12.011 - 1612 opls_236 108 TRP O 562 -0.5 15.9994 ; qtot 5 -; residue 109 VAL rtp VAL q 0.0 - 1613 opls_238 109 VAL N 563 -0.5 14.0067 - 1614 opls_241 109 VAL H 563 0.3 1.008 - 1615 opls_224B 109 VAL CA 563 0.14 12.011 - 1616 opls_140 109 VAL HA 563 0.06 1.008 - 1617 opls_137 109 VAL CB 564 -0.06 12.011 - 1618 opls_140 109 VAL HB 564 0.06 1.008 - 1619 opls_135 109 VAL CG1 565 -0.18 12.011 - 1620 opls_140 109 VAL HG11 565 0.06 1.008 - 1621 opls_140 109 VAL HG12 565 0.06 1.008 - 1622 opls_140 109 VAL HG13 565 0.06 1.008 - 1623 opls_135 109 VAL CG2 566 -0.18 12.011 - 1624 opls_140 109 VAL HG21 566 0.06 1.008 - 1625 opls_140 109 VAL HG22 566 0.06 1.008 - 1626 opls_140 109 VAL HG23 566 0.06 1.008 - 1627 opls_235 109 VAL C 567 0.5 12.011 - 1628 opls_236 109 VAL O 567 -0.5 15.9994 ; qtot 5 -; residue 110 ALA rtp ALA q 0.0 - 1629 opls_238 110 ALA N 568 -0.5 14.0067 - 1630 opls_241 110 ALA H 568 0.3 1.008 - 1631 opls_224B 110 ALA CA 568 0.14 12.011 - 1632 opls_140 110 ALA HA 568 0.06 1.008 - 1633 opls_135 110 ALA CB 569 -0.18 12.011 - 1634 opls_140 110 ALA HB1 569 0.06 1.008 - 1635 opls_140 110 ALA HB2 569 0.06 1.008 - 1636 opls_140 110 ALA HB3 569 0.06 1.008 - 1637 opls_235 110 ALA C 570 0.5 12.011 - 1638 opls_236 110 ALA O 570 -0.5 15.9994 ; qtot 5 -; residue 111 TRP rtp TRP q 0.0 - 1639 opls_238 111 TRP N 571 -0.5 14.0067 - 1640 opls_241 111 TRP H 571 0.3 1.008 - 1641 opls_224B 111 TRP CA 571 0.14 12.011 - 1642 opls_140 111 TRP HA 571 0.06 1.008 - 1643 opls_136 111 TRP CB 572 -0.12 12.011 - 1644 opls_140 111 TRP HB1 572 0.06 1.008 - 1645 opls_140 111 TRP HB2 572 0.06 1.008 - 1646 opls_500 111 TRP CG 573 0.075 12.011 - 1647 opls_514 111 TRP CD1 574 -0.115 12.011 - 1648 opls_146 111 TRP HD1 574 0.115 1.008 - 1649 opls_501 111 TRP CD2 575 -0.055 12.011 - 1650 opls_503 111 TRP NE1 576 -0.57 14.0067 - 1651 opls_504 111 TRP HE1 576 0.42 1.008 - 1652 opls_502 111 TRP CE2 576 0.13 12.011 - 1653 opls_145 111 TRP CE3 577 -0.115 12.011 - 1654 opls_146 111 TRP HE3 577 0.115 1.008 - 1655 opls_145 111 TRP CZ2 578 -0.115 12.011 - 1656 opls_146 111 TRP HZ2 578 0.115 1.008 - 1657 opls_145 111 TRP CZ3 579 -0.115 12.011 - 1658 opls_146 111 TRP HZ3 579 0.115 1.008 - 1659 opls_145 111 TRP CH2 580 -0.115 12.011 - 1660 opls_146 111 TRP HH2 580 0.115 1.008 - 1661 opls_235 111 TRP C 581 0.5 12.011 - 1662 opls_236 111 TRP O 581 -0.5 15.9994 ; qtot 5 -; residue 112 ARG rtp ARG q +1.0 - 1663 opls_238 112 ARG N 582 -0.5 14.0067 - 1664 opls_241 112 ARG H 582 0.3 1.008 - 1665 opls_224B 112 ARG CA 582 0.14 12.011 - 1666 opls_140 112 ARG HA 582 0.06 1.008 - 1667 opls_136 112 ARG CB 583 -0.12 12.011 - 1668 opls_140 112 ARG HB1 583 0.06 1.008 - 1669 opls_140 112 ARG HB2 583 0.06 1.008 - 1670 opls_308 112 ARG CG 584 -0.05 12.011 - 1671 opls_140 112 ARG HG1 584 0.06 1.008 - 1672 opls_140 112 ARG HG2 584 0.06 1.008 - 1673 opls_307 112 ARG CD 585 0.19 12.011 - 1674 opls_140 112 ARG HD1 585 0.06 1.008 - 1675 opls_140 112 ARG HD2 585 0.06 1.008 - 1676 opls_303 112 ARG NE 586 -0.7 14.0067 - 1677 opls_304 112 ARG HE 586 0.44 1.008 - 1678 opls_302 112 ARG CZ 586 0.64 12.011 - 1679 opls_300 112 ARG NH1 587 -0.8 14.0067 - 1680 opls_301 112 ARG HH11 587 0.46 1.008 - 1681 opls_301 112 ARG HH12 587 0.46 1.008 - 1682 opls_300 112 ARG NH2 588 -0.8 14.0067 - 1683 opls_301 112 ARG HH21 588 0.46 1.008 - 1684 opls_301 112 ARG HH22 588 0.46 1.008 - 1685 opls_235 112 ARG C 589 0.5 12.011 - 1686 opls_236 112 ARG O 589 -0.5 15.9994 ; qtot 6 -; residue 113 ASN rtp ASN q 0.0 - 1687 opls_238 113 ASN N 590 -0.5 14.0067 - 1688 opls_241 113 ASN H 590 0.3 1.008 - 1689 opls_224B 113 ASN CA 591 0.14 12.011 - 1690 opls_140 113 ASN HA 591 0.06 1.008 - 1691 opls_136 113 ASN CB 592 -0.12 12.011 - 1692 opls_140 113 ASN HB1 592 0.06 1.008 - 1693 opls_140 113 ASN HB2 592 0.06 1.008 - 1694 opls_235 113 ASN CG 593 0.5 12.011 - 1695 opls_236 113 ASN OD1 593 -0.5 15.9994 - 1696 opls_237 113 ASN ND2 594 -0.76 14.0067 - 1697 opls_240 113 ASN HD21 594 0.38 1.008 - 1698 opls_240 113 ASN HD22 594 0.38 1.008 - 1699 opls_235 113 ASN C 595 0.5 12.011 - 1700 opls_236 113 ASN O 595 -0.5 15.9994 ; qtot 6 -; residue 114 ARG rtp ARG q +1.0 - 1701 opls_238 114 ARG N 596 -0.5 14.0067 - 1702 opls_241 114 ARG H 596 0.3 1.008 - 1703 opls_224B 114 ARG CA 596 0.14 12.011 - 1704 opls_140 114 ARG HA 596 0.06 1.008 - 1705 opls_136 114 ARG CB 597 -0.12 12.011 - 1706 opls_140 114 ARG HB1 597 0.06 1.008 - 1707 opls_140 114 ARG HB2 597 0.06 1.008 - 1708 opls_308 114 ARG CG 598 -0.05 12.011 - 1709 opls_140 114 ARG HG1 598 0.06 1.008 - 1710 opls_140 114 ARG HG2 598 0.06 1.008 - 1711 opls_307 114 ARG CD 599 0.19 12.011 - 1712 opls_140 114 ARG HD1 599 0.06 1.008 - 1713 opls_140 114 ARG HD2 599 0.06 1.008 - 1714 opls_303 114 ARG NE 600 -0.7 14.0067 - 1715 opls_304 114 ARG HE 600 0.44 1.008 - 1716 opls_302 114 ARG CZ 600 0.64 12.011 - 1717 opls_300 114 ARG NH1 601 -0.8 14.0067 - 1718 opls_301 114 ARG HH11 601 0.46 1.008 - 1719 opls_301 114 ARG HH12 601 0.46 1.008 - 1720 opls_300 114 ARG NH2 602 -0.8 14.0067 - 1721 opls_301 114 ARG HH21 602 0.46 1.008 - 1722 opls_301 114 ARG HH22 602 0.46 1.008 - 1723 opls_235 114 ARG C 603 0.5 12.011 - 1724 opls_236 114 ARG O 603 -0.5 15.9994 ; qtot 7 -; residue 115 CYS rtp CYS2 q 0.0 - 1725 opls_238 115 CYS N 604 -0.5 14.0067 - 1726 opls_241 115 CYS H 604 0.3 1.008 - 1727 opls_224B 115 CYS CA 604 0.14 12.011 - 1728 opls_140 115 CYS HA 604 0.06 1.008 - 1729 opls_214 115 CYS CB 605 0.0975 12.011 - 1730 opls_140 115 CYS HB1 605 0.06 1.008 - 1731 opls_140 115 CYS HB2 605 0.06 1.008 - 1732 opls_203 115 CYS SG 605 -0.2175 32.06 - 1733 opls_235 115 CYS C 606 0.5 12.011 - 1734 opls_236 115 CYS O 606 -0.5 15.9994 ; qtot 7 -; residue 116 LYS rtp LYSH q +1.0 - 1735 opls_238 116 LYS N 607 -0.5 14.0067 - 1736 opls_241 116 LYS H 607 0.3 1.008 - 1737 opls_224B 116 LYS CA 607 0.14 12.011 - 1738 opls_140 116 LYS HA 607 0.06 1.008 - 1739 opls_136 116 LYS CB 608 -0.12 12.011 - 1740 opls_140 116 LYS HB1 608 0.06 1.008 - 1741 opls_140 116 LYS HB2 608 0.06 1.008 - 1742 opls_136 116 LYS CG 609 -0.12 12.011 - 1743 opls_140 116 LYS HG1 609 0.06 1.008 - 1744 opls_140 116 LYS HG2 609 0.06 1.008 - 1745 opls_136 116 LYS CD 610 -0.12 12.011 - 1746 opls_140 116 LYS HD1 610 0.06 1.008 - 1747 opls_140 116 LYS HD2 610 0.06 1.008 - 1748 opls_292 116 LYS CE 611 0.19 12.011 - 1749 opls_140 116 LYS HE1 611 0.06 1.008 - 1750 opls_140 116 LYS HE2 611 0.06 1.008 - 1751 opls_287 116 LYS NZ 612 -0.3 14.0067 - 1752 opls_290 116 LYS HZ1 612 0.33 1.008 - 1753 opls_290 116 LYS HZ2 612 0.33 1.008 - 1754 opls_290 116 LYS HZ3 612 0.33 1.008 - 1755 opls_235 116 LYS C 613 0.5 12.011 - 1756 opls_236 116 LYS O 613 -0.5 15.9994 ; qtot 8 -; residue 117 GLY rtp GLY q 0.0 - 1757 opls_238 117 GLY N 614 -0.5 14.0067 - 1758 opls_241 117 GLY H 614 0.3 1.008 - 1759 opls_223B 117 GLY CA 614 0.08 12.011 - 1760 opls_140 117 GLY HA1 614 0.06 1.008 - 1761 opls_140 117 GLY HA2 614 0.06 1.008 - 1762 opls_235 117 GLY C 615 0.5 12.011 - 1763 opls_236 117 GLY O 615 -0.5 15.9994 ; qtot 8 -; residue 118 THR rtp THR q 0.0 - 1764 opls_238 118 THR N 616 -0.5 14.0067 - 1765 opls_241 118 THR H 616 0.3 1.008 - 1766 opls_224B 118 THR CA 616 0.14 12.011 - 1767 opls_140 118 THR HA 616 0.06 1.008 - 1768 opls_158 118 THR CB 617 0.205 12.011 - 1769 opls_140 118 THR HB 617 0.06 1.008 - 1770 opls_154 118 THR OG1 617 -0.683 15.9994 - 1771 opls_155 118 THR HG1 617 0.418 1.008 - 1772 opls_135 118 THR CG2 618 -0.18 12.011 - 1773 opls_140 118 THR HG21 618 0.06 1.008 - 1774 opls_140 118 THR HG22 618 0.06 1.008 - 1775 opls_140 118 THR HG23 618 0.06 1.008 - 1776 opls_235 118 THR C 619 0.5 12.011 - 1777 opls_236 118 THR O 619 -0.5 15.9994 ; qtot 8 -; residue 119 ASP rtp ASP q -1.0 - 1778 opls_238 119 ASP N 620 -0.5 14.0067 - 1779 opls_241 119 ASP H 620 0.3 1.008 - 1780 opls_224B 119 ASP CA 620 0.14 12.011 - 1781 opls_140 119 ASP HA 620 0.06 1.008 - 1782 opls_274 119 ASP CB 621 -0.22 12.011 - 1783 opls_140 119 ASP HB1 621 0.06 1.008 - 1784 opls_140 119 ASP HB2 621 0.06 1.008 - 1785 opls_271 119 ASP CG 622 0.7 12.011 - 1786 opls_272 119 ASP OD1 622 -0.8 15.9994 - 1787 opls_272 119 ASP OD2 622 -0.8 15.9994 - 1788 opls_235 119 ASP C 623 0.5 12.011 - 1789 opls_236 119 ASP O 623 -0.5 15.9994 ; qtot 7 -; residue 120 VAL rtp VAL q 0.0 - 1790 opls_238 120 VAL N 624 -0.5 14.0067 - 1791 opls_241 120 VAL H 624 0.3 1.008 - 1792 opls_224B 120 VAL CA 624 0.14 12.011 - 1793 opls_140 120 VAL HA 624 0.06 1.008 - 1794 opls_137 120 VAL CB 625 -0.06 12.011 - 1795 opls_140 120 VAL HB 625 0.06 1.008 - 1796 opls_135 120 VAL CG1 626 -0.18 12.011 - 1797 opls_140 120 VAL HG11 626 0.06 1.008 - 1798 opls_140 120 VAL HG12 626 0.06 1.008 - 1799 opls_140 120 VAL HG13 626 0.06 1.008 - 1800 opls_135 120 VAL CG2 627 -0.18 12.011 - 1801 opls_140 120 VAL HG21 627 0.06 1.008 - 1802 opls_140 120 VAL HG22 627 0.06 1.008 - 1803 opls_140 120 VAL HG23 627 0.06 1.008 - 1804 opls_235 120 VAL C 628 0.5 12.011 - 1805 opls_236 120 VAL O 628 -0.5 15.9994 ; qtot 7 -; residue 121 GLN rtp GLN q 0.0 - 1806 opls_238 121 GLN N 629 -0.5 14.0067 - 1807 opls_241 121 GLN H 629 0.3 1.008 - 1808 opls_224B 121 GLN CA 630 0.14 12.011 - 1809 opls_140 121 GLN HA 630 0.06 1.008 - 1810 opls_136 121 GLN CB 631 -0.12 12.011 - 1811 opls_140 121 GLN HB1 631 0.06 1.008 - 1812 opls_140 121 GLN HB2 631 0.06 1.008 - 1813 opls_136 121 GLN CG 632 -0.12 12.011 - 1814 opls_140 121 GLN HG1 632 0.06 1.008 - 1815 opls_140 121 GLN HG2 632 0.06 1.008 - 1816 opls_235 121 GLN CD 633 0.5 12.011 - 1817 opls_236 121 GLN OE1 633 -0.5 15.9994 - 1818 opls_237 121 GLN NE2 634 -0.76 14.0067 - 1819 opls_240 121 GLN HE21 634 0.38 1.008 - 1820 opls_240 121 GLN HE22 634 0.38 1.008 - 1821 opls_235 121 GLN C 635 0.5 12.011 - 1822 opls_236 121 GLN O 635 -0.5 15.9994 ; qtot 7 -; residue 122 ALA rtp ALA q 0.0 - 1823 opls_238 122 ALA N 636 -0.5 14.0067 - 1824 opls_241 122 ALA H 636 0.3 1.008 - 1825 opls_224B 122 ALA CA 636 0.14 12.011 - 1826 opls_140 122 ALA HA 636 0.06 1.008 - 1827 opls_135 122 ALA CB 637 -0.18 12.011 - 1828 opls_140 122 ALA HB1 637 0.06 1.008 - 1829 opls_140 122 ALA HB2 637 0.06 1.008 - 1830 opls_140 122 ALA HB3 637 0.06 1.008 - 1831 opls_235 122 ALA C 638 0.5 12.011 - 1832 opls_236 122 ALA O 638 -0.5 15.9994 ; qtot 7 -; residue 123 TRP rtp TRP q 0.0 - 1833 opls_238 123 TRP N 639 -0.5 14.0067 - 1834 opls_241 123 TRP H 639 0.3 1.008 - 1835 opls_224B 123 TRP CA 639 0.14 12.011 - 1836 opls_140 123 TRP HA 639 0.06 1.008 - 1837 opls_136 123 TRP CB 640 -0.12 12.011 - 1838 opls_140 123 TRP HB1 640 0.06 1.008 - 1839 opls_140 123 TRP HB2 640 0.06 1.008 - 1840 opls_500 123 TRP CG 641 0.075 12.011 - 1841 opls_514 123 TRP CD1 642 -0.115 12.011 - 1842 opls_146 123 TRP HD1 642 0.115 1.008 - 1843 opls_501 123 TRP CD2 643 -0.055 12.011 - 1844 opls_503 123 TRP NE1 644 -0.57 14.0067 - 1845 opls_504 123 TRP HE1 644 0.42 1.008 - 1846 opls_502 123 TRP CE2 644 0.13 12.011 - 1847 opls_145 123 TRP CE3 645 -0.115 12.011 - 1848 opls_146 123 TRP HE3 645 0.115 1.008 - 1849 opls_145 123 TRP CZ2 646 -0.115 12.011 - 1850 opls_146 123 TRP HZ2 646 0.115 1.008 - 1851 opls_145 123 TRP CZ3 647 -0.115 12.011 - 1852 opls_146 123 TRP HZ3 647 0.115 1.008 - 1853 opls_145 123 TRP CH2 648 -0.115 12.011 - 1854 opls_146 123 TRP HH2 648 0.115 1.008 - 1855 opls_235 123 TRP C 649 0.5 12.011 - 1856 opls_236 123 TRP O 649 -0.5 15.9994 ; qtot 7 -; residue 124 ILE rtp ILE q 0.0 - 1857 opls_238 124 ILE N 650 -0.5 14.0067 - 1858 opls_241 124 ILE H 650 0.3 1.008 - 1859 opls_224B 124 ILE CA 650 0.14 12.011 - 1860 opls_140 124 ILE HA 650 0.06 1.008 - 1861 opls_137 124 ILE CB 651 -0.06 12.011 - 1862 opls_140 124 ILE HB 651 0.06 1.008 - 1863 opls_136 124 ILE CG1 652 -0.12 12.011 - 1864 opls_140 124 ILE HG11 652 0.06 1.008 - 1865 opls_140 124 ILE HG12 652 0.06 1.008 - 1866 opls_135 124 ILE CG2 653 -0.18 12.011 - 1867 opls_140 124 ILE HG21 653 0.06 1.008 - 1868 opls_140 124 ILE HG22 653 0.06 1.008 - 1869 opls_140 124 ILE HG23 653 0.06 1.008 - 1870 opls_135 124 ILE CD 654 -0.18 12.011 - 1871 opls_140 124 ILE HD1 654 0.06 1.008 - 1872 opls_140 124 ILE HD2 654 0.06 1.008 - 1873 opls_140 124 ILE HD3 654 0.06 1.008 - 1874 opls_235 124 ILE C 655 0.5 12.011 - 1875 opls_236 124 ILE O 655 -0.5 15.9994 ; qtot 7 -; residue 125 ARG rtp ARG q +1.0 - 1876 opls_238 125 ARG N 656 -0.5 14.0067 - 1877 opls_241 125 ARG H 656 0.3 1.008 - 1878 opls_224B 125 ARG CA 656 0.14 12.011 - 1879 opls_140 125 ARG HA 656 0.06 1.008 - 1880 opls_136 125 ARG CB 657 -0.12 12.011 - 1881 opls_140 125 ARG HB1 657 0.06 1.008 - 1882 opls_140 125 ARG HB2 657 0.06 1.008 - 1883 opls_308 125 ARG CG 658 -0.05 12.011 - 1884 opls_140 125 ARG HG1 658 0.06 1.008 - 1885 opls_140 125 ARG HG2 658 0.06 1.008 - 1886 opls_307 125 ARG CD 659 0.19 12.011 - 1887 opls_140 125 ARG HD1 659 0.06 1.008 - 1888 opls_140 125 ARG HD2 659 0.06 1.008 - 1889 opls_303 125 ARG NE 660 -0.7 14.0067 - 1890 opls_304 125 ARG HE 660 0.44 1.008 - 1891 opls_302 125 ARG CZ 660 0.64 12.011 - 1892 opls_300 125 ARG NH1 661 -0.8 14.0067 - 1893 opls_301 125 ARG HH11 661 0.46 1.008 - 1894 opls_301 125 ARG HH12 661 0.46 1.008 - 1895 opls_300 125 ARG NH2 662 -0.8 14.0067 - 1896 opls_301 125 ARG HH21 662 0.46 1.008 - 1897 opls_301 125 ARG HH22 662 0.46 1.008 - 1898 opls_235 125 ARG C 663 0.5 12.011 - 1899 opls_236 125 ARG O 663 -0.5 15.9994 ; qtot 8 -; residue 126 GLY rtp GLY q 0.0 - 1900 opls_238 126 GLY N 664 -0.5 14.0067 - 1901 opls_241 126 GLY H 664 0.3 1.008 - 1902 opls_223B 126 GLY CA 664 0.08 12.011 - 1903 opls_140 126 GLY HA1 664 0.06 1.008 - 1904 opls_140 126 GLY HA2 664 0.06 1.008 - 1905 opls_235 126 GLY C 665 0.5 12.011 - 1906 opls_236 126 GLY O 665 -0.5 15.9994 ; qtot 8 -; residue 127 CYS rtp CYS2 q 0.0 - 1907 opls_238 127 CYS N 666 -0.5 14.0067 - 1908 opls_241 127 CYS H 666 0.3 1.008 - 1909 opls_224B 127 CYS CA 666 0.14 12.011 - 1910 opls_140 127 CYS HA 666 0.06 1.008 - 1911 opls_214 127 CYS CB 667 0.0975 12.011 - 1912 opls_140 127 CYS HB1 667 0.06 1.008 - 1913 opls_140 127 CYS HB2 667 0.06 1.008 - 1914 opls_203 127 CYS SG 667 -0.2175 32.06 - 1915 opls_235 127 CYS C 668 0.5 12.011 - 1916 opls_236 127 CYS O 668 -0.5 15.9994 ; qtot 8 -; residue 128 ARG rtp ARG q +1.0 - 1917 opls_238 128 ARG N 669 -0.5 14.0067 - 1918 opls_241 128 ARG H 669 0.3 1.008 - 1919 opls_224B 128 ARG CA 669 0.14 12.011 - 1920 opls_140 128 ARG HA 669 0.06 1.008 - 1921 opls_136 128 ARG CB 670 -0.12 12.011 - 1922 opls_140 128 ARG HB1 670 0.06 1.008 - 1923 opls_140 128 ARG HB2 670 0.06 1.008 - 1924 opls_308 128 ARG CG 671 -0.05 12.011 - 1925 opls_140 128 ARG HG1 671 0.06 1.008 - 1926 opls_140 128 ARG HG2 671 0.06 1.008 - 1927 opls_307 128 ARG CD 672 0.19 12.011 - 1928 opls_140 128 ARG HD1 672 0.06 1.008 - 1929 opls_140 128 ARG HD2 672 0.06 1.008 - 1930 opls_303 128 ARG NE 673 -0.7 14.0067 - 1931 opls_304 128 ARG HE 673 0.44 1.008 - 1932 opls_302 128 ARG CZ 673 0.64 12.011 - 1933 opls_300 128 ARG NH1 674 -0.8 14.0067 - 1934 opls_301 128 ARG HH11 674 0.46 1.008 - 1935 opls_301 128 ARG HH12 674 0.46 1.008 - 1936 opls_300 128 ARG NH2 675 -0.8 14.0067 - 1937 opls_301 128 ARG HH21 675 0.46 1.008 - 1938 opls_301 128 ARG HH22 675 0.46 1.008 - 1939 opls_235 128 ARG C 676 0.5 12.011 - 1940 opls_236 128 ARG O 676 -0.5 15.9994 ; qtot 9 -; residue 129 LEU rtp LEU q -1.0 - 1941 opls_238 129 LEU N 677 -0.5 14.0067 - 1942 opls_241 129 LEU H 677 0.3 1.008 - 1943 opls_283 129 LEU CA 677 0.04 12.011 - 1944 opls_140 129 LEU HA 677 0.06 1.008 - 1945 opls_136 129 LEU CB 678 -0.12 12.011 - 1946 opls_140 129 LEU HB1 678 0.06 1.008 - 1947 opls_140 129 LEU HB2 678 0.06 1.008 - 1948 opls_137 129 LEU CG 679 -0.06 12.011 - 1949 opls_140 129 LEU HG 679 0.06 1.008 - 1950 opls_135 129 LEU CD1 680 -0.18 12.011 - 1951 opls_140 129 LEU HD11 680 0.06 1.008 - 1952 opls_140 129 LEU HD12 680 0.06 1.008 - 1953 opls_140 129 LEU HD13 680 0.06 1.008 - 1954 opls_135 129 LEU CD2 681 -0.18 12.011 - 1955 opls_140 129 LEU HD21 681 0.06 1.008 - 1956 opls_140 129 LEU HD22 681 0.06 1.008 - 1957 opls_140 129 LEU HD23 681 0.06 1.008 - 1958 opls_271 129 LEU C 682 0.7 12.011 - 1959 opls_272 129 LEU O1 682 -0.8 15.9994 - 1960 opls_272 129 LEU O2 682 -0.8 15.9994 ; qtot 8 + 90 opls_271 5 ARG C 30 0.7 12.011 + 91 opls_272 5 ARG O1 30 -0.8 15.9994 + 92 opls_272 5 ARG O2 30 -0.8 15.9994 ; qtot 2 [ bonds ] ; ai aj funct c0 c1 c2 c3 @@ -2224,1898 +232,6 @@ 87 89 1 90 91 1 90 92 1 - 92 93 1 - 92 94 1 - 94 95 1 - 94 96 1 - 94 100 1 - 96 97 1 - 96 98 1 - 96 99 1 - 99 1914 1 - 100 101 1 - 100 102 1 - 102 103 1 - 102 104 1 - 104 105 1 - 104 106 1 - 104 115 1 - 106 107 1 - 106 108 1 - 106 109 1 - 109 110 1 - 109 111 1 - 109 112 1 - 112 113 1 - 112 114 1 - 115 116 1 - 115 117 1 - 117 118 1 - 117 119 1 - 119 120 1 - 119 121 1 - 119 134 1 - 121 122 1 - 121 123 1 - 121 124 1 - 124 125 1 - 124 126 1 - 124 130 1 - 126 127 1 - 126 128 1 - 126 129 1 - 130 131 1 - 130 132 1 - 130 133 1 - 134 135 1 - 134 136 1 - 136 137 1 - 136 138 1 - 138 139 1 - 138 140 1 - 138 144 1 - 140 141 1 - 140 142 1 - 140 143 1 - 144 145 1 - 144 146 1 - 146 147 1 - 146 148 1 - 148 149 1 - 148 150 1 - 148 154 1 - 150 151 1 - 150 152 1 - 150 153 1 - 154 155 1 - 154 156 1 - 156 157 1 - 156 158 1 - 158 159 1 - 158 160 1 - 158 164 1 - 160 161 1 - 160 162 1 - 160 163 1 - 164 165 1 - 164 166 1 - 166 167 1 - 166 168 1 - 168 169 1 - 168 170 1 - 168 181 1 - 170 171 1 - 170 172 1 - 170 173 1 - 173 174 1 - 173 175 1 - 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