changeset 10:ced8ec975548 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
author chemteam
date Wed, 20 May 2020 13:02:17 -0400
parents d1d0efda35c0
children 319a28774da9
files macros.xml merge_top.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, 7411 insertions(+), 433267 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Fri May 08 07:47:05 2020 -0400
+++ b/macros.xml	Wed May 20 13:02:17 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/merge_top.xml	Fri May 08 07:47:05 2020 -0400
+++ b/merge_top.xml	Wed May 20 13:02:17 2020 -0400
@@ -1,10 +1,11 @@
-<tool id="gmx_merge_topology_files" name="Merge GROMACS topologies" version="@VERSION@">
+<tool id="gmx_merge_topology_files" name="Merge GROMACS topologies" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
     <description>and GRO files</description>
     <macros>
-        <token name="@VERSION@">3.2.0</token>
+        <token name="@TOOL_VERSION@">3.2.0</token>
+        <token name="@GALAXY_VERSION@">0</token>
     </macros>
     <requirements>
-        <requirement type="package" version="@VERSION@">parmed</requirement>
+        <requirement type="package" version="@TOOL_VERSION@">parmed</requirement>
     </requirements>
     <command detect_errors="exit_code"><![CDATA[
         python '$__tool_directory__/merge_top.py' 
--- a/test-data/1AKI.pdb	Fri May 08 07:47:05 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 07:47:05 2020 -0400
+++ b/test-data/complex.gro	Wed May 20 13:02:17 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 07:47:05 2020 -0400
+++ b/test-data/complex.top	Wed May 20 13:02:17 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 
-  173   176     1 
-  176   177     1 
-  177   178     1 
-  177   179     1 
-  177   180     1 
-  181   182     1 
-  181   183     1 
-  183   184     1 
-  183   185     1 
-  185   186     1 
-  185   187     1 
-  185   203     1 
-  187   188     1 
-  187   189     1 
-  187   190     1 
-  190   191     1 
-  190   192     1 
-  190   193     1 
-  193   194     1 
-  193   195     1 
-  193   196     1 
-  196   197     1 
-  196   198     1 
-  196   199     1 
-  199   200     1 
-  199   201     1 
-  199   202     1 
-  203   204     1 
-  203   205     1 
-  205   206     1 
-  205   207     1 
-  207   208     1 
-  207   209     1 
-  207   227     1 
-  209   210     1 
-  209   211     1 
-  209   212     1 
-  212   213     1 
-  212   214     1 
-  212   215     1 
-  215   216     1 
-  215   217     1 
-  215   218     1 
-  218   219     1 
-  218   220     1 
-  220   221     1 
-  220   224     1 
-  221   222     1 
-  221   223     1 
-  224   225     1 
-  224   226     1 
-  227   228     1 
-  227   229     1 
-  229   230     1 
-  229   231     1 
-  231   232     1 
-  231   233     1 
-  231   244     1 
-  233   234     1 
-  233   235     1 
-  233   236     1 
-  236   237     1 
-  236   238     1 
-  237   240     1 
-  238   239     1 
-  238   242     1 
-  240   241     1 
-  240   242     1 
-  242   243     1 
-  244   245     1 
-  244   246     1 
-  246   247     1 
-  246   248     1 
-  248   249     1 
-  248   250     1 
-  248   251     1 
-  251   252     1 
-  251   253     1 
-  253   254     1 
-  253   255     1 
-  255   256     1 
-  255   257     1 
-  255   270     1 
-  257   258     1 
-  257   259     1 
-  257   260     1 
-  260   261     1 
-  260   262     1 
-  260   266     1 
-  262   263     1 
-  262   264     1 
-  262   265     1 
-  266   267     1 
-  266   268     1 
-  266   269     1 
-  270   271     1 
-  270   272     1 
-  272   273     1 
-  272   274     1 
-  274   275     1 
-  274   276     1 
-  274   282     1 
-  276   277     1 
-  276   278     1 
-  276   279     1 
-  279   280     1 
-  279   281     1 
-  282   283     1 
-  282   284     1 
-  284   285     1 
-  284   286     1 
-  286   287     1 
-  286   288     1 
-  286   296     1 
-  288   289     1 
-  288   290     1 
-  288   291     1 
-  291   292     1 
-  291   293     1 
-  293   294     1 
-  293   295     1 
-  296   297     1 
-  296   298     1 
-  298   299     1 
-  298   300     1 
-  300   301     1 
-  300   302     1 
-  300   317     1 
-  302   303     1 
-  302   304     1 
-  302   305     1 
-  305   306     1 
-  305   308     1 
-  306   307     1 
-  306   310     1 
-  308   309     1 
-  308   312     1 
-  310   311     1 
-  310   314     1 
-  312   313     1 
-  312   314     1 
-  314   315     1 
-  315   316     1 
-  317   318     1 
-  317   319     1 
-  319   320     1 
-  319   321     1 
-  321   322     1 
-  321   323     1 
-  321   341     1 
-  323   324     1 
-  323   325     1 
-  323   326     1 
-  326   327     1 
-  326   328     1 
-  326   329     1 
-  329   330     1 
-  329   331     1 
-  329   332     1 
-  332   333     1 
-  332   334     1 
-  334   335     1 
-  334   338     1 
-  335   336     1 
-  335   337     1 
-  338   339     1 
-  338   340     1 
-  341   342     1 
-  341   343     1 
-  343   344     1 
-  343   345     1 
-  345   346     1 
-  345   347     1 
-  345   348     1 
-  348   349     1 
-  348   350     1 
-  350   351     1 
-  350   352     1 
-  352   353     1 
-  352   354     1 
-  352   369     1 
-  354   355     1 
-  354   356     1 
-  354   357     1 
-  357   358     1 
-  357   360     1 
-  358   359     1 
-  358   362     1 
-  360   361     1 
-  360   364     1 
-  362   363     1 
-  362   366     1 
-  364   365     1 
-  364   366     1 
-  366   367     1 
-  367   368     1 
-  369   370     1 
-  369   371     1 
-  371   372     1 
-  371   373     1 
-  373   374     1 
-  373   375     1 
-  373   380     1 
-  375   376     1 
-  375   377     1 
-  375   378     1 
-  378   379     1 
-  380   381     1 
-  380   382     1 
-  382   383     1 
-  382   384     1 
-  384   385     1 
-  384   386     1 
-  384   399     1 
-  386   387     1 
-  386   388     1 
-  386   389     1 
-  389   390     1 
-  389   391     1 
-  389   395     1 
-  391   392     1 
-  391   393     1 
-  391   394     1 
-  395   396     1 
-  395   397     1 
-  395   398     1 
-  399   400     1 
-  399   401     1 
-  401   402     1 
-  401   403     1 
-  403   404     1 
-  403   405     1 
-  403   406     1 
-  406   407     1 
-  406   408     1 
-  408   409     1 
-  408   410     1 
-  410   411     1 
-  410   412     1 
-  410   420     1 
-  412   413     1 
-  412   414     1 
-  412   415     1 
-  415   416     1 
-  415   417     1 
-  417   418     1 
-  417   419     1 
-  420   421     1 
-  420   422     1 
-  422   423     1 
-  422   424     1 
-  424   425     1 
-  424   426     1 
-  424   444     1 
-  426   427     1 
-  426   428     1 
-  426   429     1 
-  429   430     1 
-  429   432     1 
-  430   431     1 
-  430   433     1 
-  432   435     1 
-  432   436     1 
-  433   434     1 
-  433   435     1 
-  435   438     1 
-  436   437     1 
-  436   440     1 
-  438   439     1 
-  438   442     1 
-  440   441     1 
-  440   442     1 
-  442   443     1 
-  444   445     1 
-  444   446     1 
-  446   447     1 
-  446   448     1 
-  448   449     1 
-  448   450     1 
-  448   460     1 
-  450   451     1 
-  450   452     1 
-  450   456     1 
-  452   453     1 
-  452   454     1 
-  452   455     1 
-  456   457     1 
-  456   458     1 
-  456   459     1 
-  460   461     1 
-  460   462     1 
-  462   463     1 
-  462   464     1 
-  464   465     1 
-  464   466     1 
-  464   470     1 
-  466   467     1 
-  466   468     1 
-  466   469     1 
-  469  1732     1 
-  470   471     1 
-  470   472     1 
-  472   473     1 
-  472   474     1 
-  474   475     1 
-  474   476     1 
-  474   480     1 
-  476   477     1 
-  476   478     1 
-  476   479     1 
-  480   481     1 
-  480   482     1 
-  482   483     1 
-  482   484     1 
-  484   485     1 
-  484   486     1 
-  484   490     1 
-  486   487     1 
-  486   488     1 
-  486   489     1 
-  490   491     1 
-  490   492     1 
-  492   493     1 
-  492   494     1 
-  494   495     1 
-  494   496     1 
-  494   512     1 
-  496   497     1 
-  496   498     1 
-  496   499     1 
-  499   500     1 
-  499   501     1 
-  499   502     1 
-  502   503     1 
-  502   504     1 
-  502   505     1 
-  505   506     1 
-  505   507     1 
-  505   508     1 
-  508   509     1 
-  508   510     1 
-  508   511     1 
-  512   513     1 
-  512   514     1 
-  514   515     1 
-  514   516     1 
-  516   517     1 
-  516   518     1 
-  516   532     1 
-  518   519     1 
-  518   520     1 
-  518   521     1 
-  521   522     1 
-  521   524     1 
-  522   523     1 
-  522   526     1 
-  524   525     1 
-  524   528     1 
-  526   527     1 
-  526   530     1 
-  528   529     1 
-  528   530     1 
-  530   531     1 
-  532   533     1 
-  532   534     1 
-  534   535     1 
-  534   536     1 
-  536   537     1 
-  536   538     1 
-  536   547     1 
-  538   539     1 
-  538   540     1 
-  538   541     1 
-  541   542     1 
-  541   543     1 
-  541   544     1 
-  544   545     1 
-  544   546     1 
-  547   548     1 
-  547   549     1 
-  549   550     1 
-  549   551     1 
-  551   552     1 
-  551   553     1 
-  551   558     1 
-  553   554     1 
-  553   555     1 
-  553   556     1 
-  556   557     1 
-  558   559     1 
-  558   560     1 
-  560   561     1 
-  560   562     1 
-  562   563     1 
-  562   564     1 
-  562   572     1 
-  564   565     1 
-  564   566     1 
-  564   567     1 
-  567   568     1 
-  567   569     1 
-  569   570     1 
-  569   571     1 
-  572   573     1 
-  572   574     1 
-  574   575     1 
-  574   576     1 
-  576   577     1 
-  576   578     1 
-  576   592     1 
-  578   579     1 
-  578   580     1 
-  578   581     1 
-  581   582     1 
-  581   584     1 
-  582   583     1 
-  582   586     1 
-  584   585     1 
-  584   588     1 
-  586   587     1 
-  586   590     1 
-  588   589     1 
-  588   590     1 
-  590   591     1 
-  592   593     1 
-  592   594     1 
-  594   595     1 
-  594   596     1 
-  596   597     1 
-  596   598     1 
-  596   606     1 
-  598   599     1 
-  598   600     1 
-  598   601     1 
-  601   602     1 
-  601   603     1 
-  603   604     1 
-  603   605     1 
-  606   607     1 
-  606   608     1 
-  608   609     1 
-  608   610     1 
-  610   611     1 
-  610   612     1 
-  610   620     1 
-  612   613     1 
-  612   614     1 
-  612   616     1 
-  614   615     1 
-  616   617     1 
-  616   618     1 
-  616   619     1 
-  620   621     1 
-  620   622     1 
-  622   623     1 
-  622   624     1 
-  624   625     1 
-  624   626     1 
-  624   637     1 
-  626   627     1 
-  626   628     1 
-  626   629     1 
-  629   630     1 
-  629   631     1 
-  629   632     1 
-  632   633     1 
-  632   634     1 
-  634   635     1 
-  634   636     1 
-  637   638     1 
-  637   639     1 
-  639   640     1 
-  639   641     1 
-  641   642     1 
-  641   643     1 
-  641   647     1 
-  643   644     1 
-  643   645     1 
-  643   646     1 
-  647   648     1 
-  647   649     1 
-  649   650     1 
-  649   651     1 
-  651   652     1 
-  651   653     1 
-  651   661     1 
-  653   654     1 
-  653   655     1 
-  653   657     1 
-  655   656     1 
-  657   658     1 
-  657   659     1 
-  657   660     1 
-  661   662     1 
-  661   663     1 
-  663   664     1 
-  663   665     1 
-  665   666     1 
-  665   667     1 
-  665   675     1 
-  667   668     1 
-  667   669     1 
-  667   670     1 
-  670   671     1 
-  670   672     1 
-  672   673     1 
-  672   674     1 
-  675   676     1 
-  675   677     1 
-  677   678     1 
-  677   679     1 
-  679   680     1 
-  679   681     1 
-  679   699     1 
-  681   682     1 
-  681   683     1 
-  681   684     1 
-  684   685     1 
-  684   686     1 
-  684   687     1 
-  687   688     1 
-  687   689     1 
-  687   690     1 
-  690   691     1 
-  690   692     1 
-  692   693     1 
-  692   696     1 
-  693   694     1 
-  693   695     1 
-  696   697     1 
-  696   698     1 
-  699   700     1 
-  699   701     1 
-  701   702     1 
-  701   703     1 
-  703   704     1 
-  703   705     1 
-  703   713     1 
-  705   706     1 
-  705   707     1 
-  705   708     1 
-  708   709     1 
-  708   710     1 
-  710   711     1 
-  710   712     1 
-  713   714     1 
-  713   715     1 
-  715   716     1 
-  715   717     1 
-  717   718     1 
-  717   719     1 
-  717   727     1 
-  719   720     1 
-  719   721     1 
-  719   723     1 
-  721   722     1 
-  723   724     1 
-  723   725     1 
-  723   726     1 
-  727   728     1 
-  727   729     1 
-  729   730     1 
-  729   731     1 
-  731   732     1 
-  731   733     1 
-  731   739     1 
-  733   734     1 
-  733   735     1 
-  733   736     1 
-  736   737     1 
-  736   738     1 
-  739   740     1 
-  739   741     1 
-  741   742     1 
-  741   743     1 
-  743   744     1 
-  743   745     1 
-  743   746     1 
-  746   747     1 
-  746   748     1 
-  748   749     1 
-  748   750     1 
-  750   751     1 
-  750   752     1 
-  750   757     1 
-  752   753     1 
-  752   754     1 
-  752   755     1 
-  755   756     1 
-  757   758     1 
-  757   759     1 
-  759   760     1 
-  759   761     1 
-  761   762     1 
-  761   763     1 
-  761   771     1 
-  763   764     1 
-  763   765     1 
-  763   767     1 
-  765   766     1 
-  767   768     1 
-  767   769     1 
-  767   770     1 
-  771   772     1 
-  771   773     1 
-  773   774     1 
-  773   775     1 
-  775   776     1 
-  775   777     1 
-  775   783     1 
-  777   778     1 
-  777   779     1 
-  777   780     1 
-  780   781     1 
-  780   782     1 
-  783   784     1 
-  783   785     1 
-  785   786     1 
-  785   787     1 
-  787   788     1 
-  787   789     1 
-  787   804     1 
-  789   790     1 
-  789   791     1 
-  789   792     1 
-  792   793     1 
-  792   795     1 
-  793   794     1 
-  793   797     1 
-  795   796     1 
-  795   799     1 
-  797   798     1 
-  797   801     1 
-  799   800     1 
-  799   801     1 
-  801   802     1 
-  802   803     1 
-  804   805     1 
-  804   806     1 
-  806   807     1 
-  806   808     1 
-  808   809     1 
-  808   810     1 
-  808   811     1 
-  811   812     1 
-  811   813     1 
-  813   814     1 
-  813   815     1 
-  815   816     1 
-  815   817     1 
-  815   830     1 
-  817   818     1 
-  817   819     1 
-  817   822     1 
-  819   820     1 
-  819   821     1 
-  819   826     1 
-  822   823     1 
-  822   824     1 
-  822   825     1 
-  826   827     1 
-  826   828     1 
-  826   829     1 
-  830   831     1 
-  830   832     1 
-  832   833     1 
-  832   834     1 
-  834   835     1 
-  834   836     1 
-  834   849     1 
-  836   837     1 
-  836   838     1 
-  836   839     1 
-  839   840     1 
-  839   841     1 
-  839   845     1 
-  841   842     1 
-  841   843     1 
-  841   844     1 
-  845   846     1 
-  845   847     1 
-  845   848     1 
-  849   850     1 
-  849   851     1 
-  851   852     1 
-  851   853     1 
-  853   854     1 
-  853   855     1 
-  853   866     1 
-  855   856     1 
-  855   857     1 
-  855   858     1 
-  858   859     1 
-  858   860     1 
-  858   861     1 
-  861   862     1 
-  861   863     1 
-  863   864     1 
-  863   865     1 
-  866   867     1 
-  866   868     1 
-  868   869     1 
-  868   870     1 
-  870   871     1 
-  870   872     1 
-  870   885     1 
-  872   873     1 
-  872   874     1 
-  872   877     1 
-  874   875     1 
-  874   876     1 
-  874   881     1 
-  877   878     1 
-  877   879     1 
-  877   880     1 
-  881   882     1 
-  881   883     1 
-  881   884     1 
-  885   886     1 
-  885   887     1 
-  887   888     1 
-  887   889     1 
-  889   890     1 
-  889   891     1 
-  889   899     1 
-  891   892     1 
-  891   893     1 
-  891   894     1 
-  894   895     1 
-  894   896     1 
-  896   897     1 
-  896   898     1 
-  899   900     1 
-  899   901     1 
-  901   902     1 
-  901   903     1 
-  903   904     1 
-  903   905     1 
-  903   910     1 
-  905   906     1 
-  905   907     1 
-  905   908     1 
-  908   909     1 
-  910   911     1 
-  910   912     1 
-  912   913     1 
-  912   914     1 
-  914   915     1 
-  914   916     1 
-  914   934     1 
-  916   917     1 
-  916   918     1 
-  916   919     1 
-  919   920     1 
-  919   921     1 
-  919   922     1 
-  922   923     1 
-  922   924     1 
-  922   925     1 
-  925   926     1 
-  925   927     1 
-  927   928     1 
-  927   931     1 
-  928   929     1 
-  928   930     1 
-  931   932     1 
-  931   933     1 
-  934   935     1 
-  934   936     1 
-  936   937     1 
-  936   938     1 
-  938   939     1 
-  938   940     1 
-  938   958     1 
-  940   941     1 
-  940   942     1 
-  940   943     1 
-  943   944     1 
-  943   946     1 
-  944   945     1 
-  944   947     1 
-  946   949     1 
-  946   950     1 
-  947   948     1 
-  947   949     1 
-  949   952     1 
-  950   951     1 
-  950   954     1 
-  952   953     1 
-  952   956     1 
-  954   955     1 
-  954   956     1 
-  956   957     1 
-  958   959     1 
-  958   960     1 
-  960   961     1 
-  960   962     1 
-  962   963     1 
-  962   964     1 
-  962   982     1 
-  964   965     1 
-  964   966     1 
-  964   967     1 
-  967   968     1 
-  967   970     1 
-  968   969     1 
-  968   971     1 
-  970   973     1 
-  970   974     1 
-  971   972     1 
-  971   973     1 
-  973   976     1 
-  974   975     1 
-  974   978     1 
-  976   977     1 
-  976   980     1 
-  978   979     1 
-  978   980     1 
-  980   981     1 
-  982   983     1 
-  982   984     1 
-  984   985     1 
-  984   986     1 
-  986   987     1 
-  986   988     1 
-  986   992     1 
-  988   989     1 
-  988   990     1 
-  988   991     1 
-  991  1218     1 
-  992   993     1 
-  992   994     1 
-  994   995     1 
-  994   996     1 
-  996   997     1 
-  996   998     1 
-  996  1006     1 
-  998   999     1 
-  998  1000     1 
-  998  1001     1 
- 1001  1002     1 
- 1001  1003     1 
- 1003  1004     1 
- 1003  1005     1 
- 1006  1007     1 
- 1006  1008     1 
- 1008  1009     1 
- 1008  1010     1 
- 1010  1011     1 
- 1010  1012     1 
- 1010  1018     1 
- 1012  1013     1 
- 1012  1014     1 
- 1012  1015     1 
- 1015  1016     1 
- 1015  1017     1 
- 1018  1019     1 
- 1018  1020     1 
- 1020  1021     1 
- 1020  1022     1 
- 1022  1023     1 
- 1022  1024     1 
- 1022  1025     1 
- 1025  1026     1 
- 1025  1027     1 
- 1027  1028     1 
- 1027  1029     1 
- 1029  1030     1 
- 1029  1031     1 
- 1029  1049     1 
- 1031  1032     1 
- 1031  1033     1 
- 1031  1034     1 
- 1034  1035     1 
- 1034  1036     1 
- 1034  1037     1 
- 1037  1038     1 
- 1037  1039     1 
- 1037  1040     1 
- 1040  1041     1 
- 1040  1042     1 
- 1042  1043     1 
- 1042  1046     1 
- 1043  1044     1 
- 1043  1045     1 
- 1046  1047     1 
- 1046  1048     1 
- 1049  1050     1 
- 1049  1051     1 
- 1051  1052     1 
- 1051  1053     1 
- 1053  1054     1 
- 1053  1055     1 
- 1053  1063     1 
- 1055  1056     1 
- 1055  1057     1 
- 1055  1059     1 
- 1057  1058     1 
- 1059  1060     1 
- 1059  1061     1 
- 1059  1062     1 
- 1063  1064     1 
- 1063  1065     1 
- 1065  1066     1 
- 1065  1074     1 
- 1066  1067     1 
- 1066  1068     1 
- 1066  1077     1 
- 1068  1069     1 
- 1068  1070     1 
- 1068  1071     1 
- 1071  1072     1 
- 1071  1073     1 
- 1071  1074     1 
- 1074  1075     1 
- 1074  1076     1 
- 1077  1078     1 
- 1077  1079     1 
- 1079  1080     1 
- 1079  1081     1 
- 1081  1082     1 
- 1081  1083     1 
- 1081  1084     1 
- 1084  1085     1 
- 1084  1086     1 
- 1086  1087     1 
- 1086  1088     1 
- 1088  1089     1 
- 1088  1090     1 
- 1088  1095     1 
- 1090  1091     1 
- 1090  1092     1 
- 1090  1093     1 
- 1093  1094     1 
- 1095  1096     1 
- 1095  1097     1 
- 1097  1098     1 
- 1097  1099     1 
- 1099  1100     1 
- 1099  1101     1 
- 1099  1119     1 
- 1101  1102     1 
- 1101  1103     1 
- 1101  1104     1 
- 1104  1105     1 
- 1104  1106     1 
- 1104  1107     1 
- 1107  1108     1 
- 1107  1109     1 
- 1107  1110     1 
- 1110  1111     1 
- 1110  1112     1 
- 1112  1113     1 
- 1112  1116     1 
- 1113  1114     1 
- 1113  1115     1 
- 1116  1117     1 
- 1116  1118     1 
- 1119  1120     1 
- 1119  1121     1 
- 1121  1122     1 
- 1121  1123     1 
- 1123  1124     1 
- 1123  1125     1 
- 1123  1133     1 
- 1125  1126     1 
- 1125  1127     1 
- 1125  1128     1 
- 1128  1129     1 
- 1128  1130     1 
- 1130  1131     1 
- 1130  1132     1 
- 1133  1134     1 
- 1133  1135     1 
- 1135  1136     1 
- 1135  1137     1 
- 1137  1138     1 
- 1137  1139     1 
- 1137  1152     1 
- 1139  1140     1 
- 1139  1141     1 
- 1139  1142     1 
- 1142  1143     1 
- 1142  1144     1 
- 1142  1148     1 
- 1144  1145     1 
- 1144  1146     1 
- 1144  1147     1 
- 1148  1149     1 
- 1148  1150     1 
- 1148  1151     1 
- 1152  1153     1 
- 1152  1154     1 
- 1154  1155     1 
- 1154  1156     1 
- 1156  1157     1 
- 1156  1158     1 
- 1156  1162     1 
- 1158  1159     1 
- 1158  1160     1 
- 1158  1161     1 
- 1161  1405     1 
- 1162  1163     1 
- 1162  1164     1 
- 1164  1165     1 
- 1164  1166     1 
- 1166  1167     1 
- 1166  1168     1 
- 1166  1176     1 
- 1168  1169     1 
- 1168  1170     1 
- 1168  1171     1 
- 1171  1172     1 
- 1171  1173     1 
- 1173  1174     1 
- 1173  1175     1 
- 1176  1177     1 
- 1176  1178     1 
- 1178  1179     1 
- 1178  1180     1 
- 1180  1181     1 
- 1180  1182     1 
- 1180  1195     1 
- 1182  1183     1 
- 1182  1184     1 
- 1182  1187     1 
- 1184  1185     1 
- 1184  1186     1 
- 1184  1191     1 
- 1187  1188     1 
- 1187  1189     1 
- 1187  1190     1 
- 1191  1192     1 
- 1191  1193     1 
- 1191  1194     1 
- 1195  1196     1 
- 1195  1197     1 
- 1197  1198     1 
- 1197  1206     1 
- 1198  1199     1 
- 1198  1200     1 
- 1198  1209     1 
- 1200  1201     1 
- 1200  1202     1 
- 1200  1203     1 
- 1203  1204     1 
- 1203  1205     1 
- 1203  1206     1 
- 1206  1207     1 
- 1206  1208     1 
- 1209  1210     1 
- 1209  1211     1 
- 1211  1212     1 
- 1211  1213     1 
- 1213  1214     1 
- 1213  1215     1 
- 1213  1219     1 
- 1215  1216     1 
- 1215  1217     1 
- 1215  1218     1 
- 1219  1220     1 
- 1219  1221     1 
- 1221  1222     1 
- 1221  1223     1 
- 1223  1224     1 
- 1223  1225     1 
- 1223  1230     1 
- 1225  1226     1 
- 1225  1227     1 
- 1225  1228     1 
- 1228  1229     1 
- 1230  1231     1 
- 1230  1232     1 
- 1232  1233     1 
- 1232  1234     1 
- 1234  1235     1 
- 1234  1236     1 
- 1234  1240     1 
- 1236  1237     1 
- 1236  1238     1 
- 1236  1239     1 
- 1240  1241     1 
- 1240  1242     1 
- 1242  1243     1 
- 1242  1244     1 
- 1244  1245     1 
- 1244  1246     1 
- 1244  1259     1 
- 1246  1247     1 
- 1246  1248     1 
- 1246  1249     1 
- 1249  1250     1 
- 1249  1251     1 
- 1249  1255     1 
- 1251  1252     1 
- 1251  1253     1 
- 1251  1254     1 
- 1255  1256     1 
- 1255  1257     1 
- 1255  1258     1 
- 1259  1260     1 
- 1259  1261     1 
- 1261  1262     1 
- 1261  1263     1 
- 1263  1264     1 
- 1263  1265     1 
- 1263  1278     1 
- 1265  1266     1 
- 1265  1267     1 
- 1265  1268     1 
- 1268  1269     1 
- 1268  1270     1 
- 1268  1274     1 
- 1270  1271     1 
- 1270  1272     1 
- 1270  1273     1 
- 1274  1275     1 
- 1274  1276     1 
- 1274  1277     1 
- 1278  1279     1 
- 1278  1280     1 
- 1280  1281     1 
- 1280  1282     1 
- 1282  1283     1 
- 1282  1284     1 
- 1282  1289     1 
- 1284  1285     1 
- 1284  1286     1 
- 1284  1287     1 
- 1287  1288     1 
- 1289  1290     1 
- 1289  1291     1 
- 1291  1292     1 
- 1291  1293     1 
- 1293  1294     1 
- 1293  1295     1 
- 1293  1300     1 
- 1295  1296     1 
- 1295  1297     1 
- 1295  1298     1 
- 1298  1299     1 
- 1300  1301     1 
- 1300  1302     1 
- 1302  1303     1 
- 1302  1304     1 
- 1304  1305     1 
- 1304  1306     1 
- 1304  1312     1 
- 1306  1307     1 
- 1306  1308     1 
- 1306  1309     1 
- 1309  1310     1 
- 1309  1311     1 
- 1312  1313     1 
- 1312  1314     1 
- 1314  1315     1 
- 1314  1316     1 
- 1316  1317     1 
- 1316  1318     1 
- 1316  1331     1 
- 1318  1319     1 
- 1318  1320     1 
- 1318  1323     1 
- 1320  1321     1 
- 1320  1322     1 
- 1320  1327     1 
- 1323  1324     1 
- 1323  1325     1 
- 1323  1326     1 
- 1327  1328     1 
- 1327  1329     1 
- 1327  1330     1 
- 1331  1332     1 
- 1331  1333     1 
- 1333  1334     1 
- 1333  1335     1 
- 1335  1336     1 
- 1335  1337     1 
- 1335  1345     1 
- 1337  1338     1 
- 1337  1339     1 
- 1337  1341     1 
- 1339  1340     1 
- 1341  1342     1 
- 1341  1343     1 
- 1341  1344     1 
- 1345  1346     1 
- 1345  1347     1 
- 1347  1348     1 
- 1347  1349     1 
- 1349  1350     1 
- 1349  1351     1 
- 1349  1355     1 
- 1351  1352     1 
- 1351  1353     1 
- 1351  1354     1 
- 1355  1356     1 
- 1355  1357     1 
- 1357  1358     1 
- 1357  1359     1 
- 1359  1360     1 
- 1359  1361     1 
- 1359  1366     1 
- 1361  1362     1 
- 1361  1363     1 
- 1361  1364     1 
- 1364  1365     1 
- 1366  1367     1 
- 1366  1368     1 
- 1368  1369     1 
- 1368  1370     1 
- 1370  1371     1 
- 1370  1372     1 
- 1370  1382     1 
- 1372  1373     1 
- 1372  1374     1 
- 1372  1378     1 
- 1374  1375     1 
- 1374  1376     1 
- 1374  1377     1 
- 1378  1379     1 
- 1378  1380     1 
- 1378  1381     1 
- 1382  1383     1 
- 1382  1384     1 
- 1384  1385     1 
- 1384  1386     1 
- 1386  1387     1 
- 1386  1388     1 
- 1386  1396     1 
- 1388  1389     1 
- 1388  1390     1 
- 1388  1391     1 
- 1391  1392     1 
- 1391  1393     1 
- 1393  1394     1 
- 1393  1395     1 
- 1396  1397     1 
- 1396  1398     1 
- 1398  1399     1 
- 1398  1400     1 
- 1400  1401     1 
- 1400  1402     1 
- 1400  1406     1 
- 1402  1403     1 
- 1402  1404     1 
- 1402  1405     1 
- 1406  1407     1 
- 1406  1408     1 
- 1408  1409     1 
- 1408  1410     1 
- 1410  1411     1 
- 1410  1412     1 
- 1410  1416     1 
- 1412  1413     1 
- 1412  1414     1 
- 1412  1415     1 
- 1416  1417     1 
- 1416  1418     1 
- 1418  1419     1 
- 1418  1420     1 
- 1420  1421     1 
- 1420  1422     1 
- 1420  1438     1 
- 1422  1423     1 
- 1422  1424     1 
- 1422  1425     1 
- 1425  1426     1 
- 1425  1427     1 
- 1425  1428     1 
- 1428  1429     1 
- 1428  1430     1 
- 1428  1431     1 
- 1431  1432     1 
- 1431  1433     1 
- 1431  1434     1 
- 1434  1435     1 
- 1434  1436     1 
- 1434  1437     1 
- 1438  1439     1 
- 1438  1440     1 
- 1440  1441     1 
- 1440  1442     1 
- 1442  1443     1 
- 1442  1444     1 
- 1442  1460     1 
- 1444  1445     1 
- 1444  1446     1 
- 1444  1447     1 
- 1447  1448     1 
- 1447  1449     1 
- 1447  1450     1 
- 1450  1451     1 
- 1450  1452     1 
- 1450  1453     1 
- 1453  1454     1 
- 1453  1455     1 
- 1453  1456     1 
- 1456  1457     1 
- 1456  1458     1 
- 1456  1459     1 
- 1460  1461     1 
- 1460  1462     1 
- 1462  1463     1 
- 1462  1464     1 
- 1464  1465     1 
- 1464  1466     1 
- 1464  1479     1 
- 1466  1467     1 
- 1466  1468     1 
- 1466  1471     1 
- 1468  1469     1 
- 1468  1470     1 
- 1468  1475     1 
- 1471  1472     1 
- 1471  1473     1 
- 1471  1474     1 
- 1475  1476     1 
- 1475  1477     1 
- 1475  1478     1 
- 1479  1480     1 
- 1479  1481     1 
- 1481  1482     1 
- 1481  1483     1 
- 1483  1484     1 
- 1483  1485     1 
- 1483  1495     1 
- 1485  1486     1 
- 1485  1487     1 
- 1485  1491     1 
- 1487  1488     1 
- 1487  1489     1 
- 1487  1490     1 
- 1491  1492     1 
- 1491  1493     1 
- 1491  1494     1 
- 1495  1496     1 
- 1495  1497     1 
- 1497  1498     1 
- 1497  1499     1 
- 1499  1500     1 
- 1499  1501     1 
- 1499  1506     1 
- 1501  1502     1 
- 1501  1503     1 
- 1501  1504     1 
- 1504  1505     1 
- 1506  1507     1 
- 1506  1508     1 
- 1508  1509     1 
- 1508  1510     1 
- 1510  1511     1 
- 1510  1512     1 
- 1510  1518     1 
- 1512  1513     1 
- 1512  1514     1 
- 1512  1515     1 
- 1515  1516     1 
- 1515  1517     1 
- 1518  1519     1 
- 1518  1520     1 
- 1520  1521     1 
- 1520  1522     1 
- 1522  1523     1 
- 1522  1524     1 
- 1522  1525     1 
- 1525  1526     1 
- 1525  1527     1 
- 1527  1528     1 
- 1527  1529     1 
- 1529  1530     1 
- 1529  1531     1 
- 1529  1539     1 
- 1531  1532     1 
- 1531  1533     1 
- 1531  1534     1 
- 1534  1535     1 
- 1534  1536     1 
- 1536  1537     1 
- 1536  1538     1 
- 1539  1540     1 
- 1539  1541     1 
- 1541  1542     1 
- 1541  1543     1 
- 1543  1544     1 
- 1543  1545     1 
- 1543  1546     1 
- 1546  1547     1 
- 1546  1548     1 
- 1548  1549     1 
- 1548  1550     1 
- 1550  1551     1 
- 1550  1552     1 
- 1550  1563     1 
- 1552  1553     1 
- 1552  1554     1 
- 1552  1555     1 
- 1555  1556     1 
- 1555  1557     1 
- 1555  1558     1 
- 1558  1559     1 
- 1559  1560     1 
- 1559  1561     1 
- 1559  1562     1 
- 1563  1564     1 
- 1563  1565     1 
- 1565  1566     1 
- 1565  1567     1 
- 1567  1568     1 
- 1567  1569     1 
- 1567  1577     1 
- 1569  1570     1 
- 1569  1571     1 
- 1569  1572     1 
- 1572  1573     1 
- 1572  1574     1 
- 1574  1575     1 
- 1574  1576     1 
- 1577  1578     1 
- 1577  1579     1 
- 1579  1580     1 
- 1579  1581     1 
- 1581  1582     1 
- 1581  1583     1 
- 1581  1587     1 
- 1583  1584     1 
- 1583  1585     1 
- 1583  1586     1 
- 1587  1588     1 
- 1587  1589     1 
- 1589  1590     1 
- 1589  1591     1 
- 1591  1592     1 
- 1591  1593     1 
- 1591  1611     1 
- 1593  1594     1 
- 1593  1595     1 
- 1593  1596     1 
- 1596  1597     1 
- 1596  1599     1 
- 1597  1598     1 
- 1597  1600     1 
- 1599  1602     1 
- 1599  1603     1 
- 1600  1601     1 
- 1600  1602     1 
- 1602  1605     1 
- 1603  1604     1 
- 1603  1607     1 
- 1605  1606     1 
- 1605  1609     1 
- 1607  1608     1 
- 1607  1609     1 
- 1609  1610     1 
- 1611  1612     1 
- 1611  1613     1 
- 1613  1614     1 
- 1613  1615     1 
- 1615  1616     1 
- 1615  1617     1 
- 1615  1627     1 
- 1617  1618     1 
- 1617  1619     1 
- 1617  1623     1 
- 1619  1620     1 
- 1619  1621     1 
- 1619  1622     1 
- 1623  1624     1 
- 1623  1625     1 
- 1623  1626     1 
- 1627  1628     1 
- 1627  1629     1 
- 1629  1630     1 
- 1629  1631     1 
- 1631  1632     1 
- 1631  1633     1 
- 1631  1637     1 
- 1633  1634     1 
- 1633  1635     1 
- 1633  1636     1 
- 1637  1638     1 
- 1637  1639     1 
- 1639  1640     1 
- 1639  1641     1 
- 1641  1642     1 
- 1641  1643     1 
- 1641  1661     1 
- 1643  1644     1 
- 1643  1645     1 
- 1643  1646     1 
- 1646  1647     1 
- 1646  1649     1 
- 1647  1648     1 
- 1647  1650     1 
- 1649  1652     1 
- 1649  1653     1 
- 1650  1651     1 
- 1650  1652     1 
- 1652  1655     1 
- 1653  1654     1 
- 1653  1657     1 
- 1655  1656     1 
- 1655  1659     1 
- 1657  1658     1 
- 1657  1659     1 
- 1659  1660     1 
- 1661  1662     1 
- 1661  1663     1 
- 1663  1664     1 
- 1663  1665     1 
- 1665  1666     1 
- 1665  1667     1 
- 1665  1685     1 
- 1667  1668     1 
- 1667  1669     1 
- 1667  1670     1 
- 1670  1671     1 
- 1670  1672     1 
- 1670  1673     1 
- 1673  1674     1 
- 1673  1675     1 
- 1673  1676     1 
- 1676  1677     1 
- 1676  1678     1 
- 1678  1679     1 
- 1678  1682     1 
- 1679  1680     1 
- 1679  1681     1 
- 1682  1683     1 
- 1682  1684     1 
- 1685  1686     1 
- 1685  1687     1 
- 1687  1688     1 
- 1687  1689     1 
- 1689  1690     1 
- 1689  1691     1 
- 1689  1699     1 
- 1691  1692     1 
- 1691  1693     1 
- 1691  1694     1 
- 1694  1695     1 
- 1694  1696     1 
- 1696  1697     1 
- 1696  1698     1 
- 1699  1700     1 
- 1699  1701     1 
- 1701  1702     1 
- 1701  1703     1 
- 1703  1704     1 
- 1703  1705     1 
- 1703  1723     1 
- 1705  1706     1 
- 1705  1707     1 
- 1705  1708     1 
- 1708  1709     1 
- 1708  1710     1 
- 1708  1711     1 
- 1711  1712     1 
- 1711  1713     1 
- 1711  1714     1 
- 1714  1715     1 
- 1714  1716     1 
- 1716  1717     1 
- 1716  1720     1 
- 1717  1718     1 
- 1717  1719     1 
- 1720  1721     1 
- 1720  1722     1 
- 1723  1724     1 
- 1723  1725     1 
- 1725  1726     1 
- 1725  1727     1 
- 1727  1728     1 
- 1727  1729     1 
- 1727  1733     1 
- 1729  1730     1 
- 1729  1731     1 
- 1729  1732     1 
- 1733  1734     1 
- 1733  1735     1 
- 1735  1736     1 
- 1735  1737     1 
- 1737  1738     1 
- 1737  1739     1 
- 1737  1755     1 
- 1739  1740     1 
- 1739  1741     1 
- 1739  1742     1 
- 1742  1743     1 
- 1742  1744     1 
- 1742  1745     1 
- 1745  1746     1 
- 1745  1747     1 
- 1745  1748     1 
- 1748  1749     1 
- 1748  1750     1 
- 1748  1751     1 
- 1751  1752     1 
- 1751  1753     1 
- 1751  1754     1 
- 1755  1756     1 
- 1755  1757     1 
- 1757  1758     1 
- 1757  1759     1 
- 1759  1760     1 
- 1759  1761     1 
- 1759  1762     1 
- 1762  1763     1 
- 1762  1764     1 
- 1764  1765     1 
- 1764  1766     1 
- 1766  1767     1 
- 1766  1768     1 
- 1766  1776     1 
- 1768  1769     1 
- 1768  1770     1 
- 1768  1772     1 
- 1770  1771     1 
- 1772  1773     1 
- 1772  1774     1 
- 1772  1775     1 
- 1776  1777     1 
- 1776  1778     1 
- 1778  1779     1 
- 1778  1780     1 
- 1780  1781     1 
- 1780  1782     1 
- 1780  1788     1 
- 1782  1783     1 
- 1782  1784     1 
- 1782  1785     1 
- 1785  1786     1 
- 1785  1787     1 
- 1788  1789     1 
- 1788  1790     1 
- 1790  1791     1 
- 1790  1792     1 
- 1792  1793     1 
- 1792  1794     1 
- 1792  1804     1 
- 1794  1795     1 
- 1794  1796     1 
- 1794  1800     1 
- 1796  1797     1 
- 1796  1798     1 
- 1796  1799     1 
- 1800  1801     1 
- 1800  1802     1 
- 1800  1803     1 
- 1804  1805     1 
- 1804  1806     1 
- 1806  1807     1 
- 1806  1808     1 
- 1808  1809     1 
- 1808  1810     1 
- 1808  1821     1 
- 1810  1811     1 
- 1810  1812     1 
- 1810  1813     1 
- 1813  1814     1 
- 1813  1815     1 
- 1813  1816     1 
- 1816  1817     1 
- 1816  1818     1 
- 1818  1819     1 
- 1818  1820     1 
- 1821  1822     1 
- 1821  1823     1 
- 1823  1824     1 
- 1823  1825     1 
- 1825  1826     1 
- 1825  1827     1 
- 1825  1831     1 
- 1827  1828     1 
- 1827  1829     1 
- 1827  1830     1 
- 1831  1832     1 
- 1831  1833     1 
- 1833  1834     1 
- 1833  1835     1 
- 1835  1836     1 
- 1835  1837     1 
- 1835  1855     1 
- 1837  1838     1 
- 1837  1839     1 
- 1837  1840     1 
- 1840  1841     1 
- 1840  1843     1 
- 1841  1842     1 
- 1841  1844     1 
- 1843  1846     1 
- 1843  1847     1 
- 1844  1845     1 
- 1844  1846     1 
- 1846  1849     1 
- 1847  1848     1 
- 1847  1851     1 
- 1849  1850     1 
- 1849  1853     1 
- 1851  1852     1 
- 1851  1853     1 
- 1853  1854     1 
- 1855  1856     1 
- 1855  1857     1 
- 1857  1858     1 
- 1857  1859     1 
- 1859  1860     1 
- 1859  1861     1 
- 1859  1874     1 
- 1861  1862     1 
- 1861  1863     1 
- 1861  1866     1 
- 1863  1864     1 
- 1863  1865     1 
- 1863  1870     1 
- 1866  1867     1 
- 1866  1868     1 
- 1866  1869     1 
- 1870  1871     1 
- 1870  1872     1 
- 1870  1873     1 
- 1874  1875     1 
- 1874  1876     1 
- 1876  1877     1 
- 1876  1878     1 
- 1878  1879     1 
- 1878  1880     1 
- 1878  1898     1 
- 1880  1881     1 
- 1880  1882     1 
- 1880  1883     1 
- 1883  1884     1 
- 1883  1885     1 
- 1883  1886     1 
- 1886  1887     1 
- 1886  1888     1 
- 1886  1889     1 
- 1889  1890     1 
- 1889  1891     1 
- 1891  1892     1 
- 1891  1895     1 
- 1892  1893     1 
- 1892  1894     1 
- 1895  1896     1 
- 1895  1897     1 
- 1898  1899     1 
- 1898  1900     1 
- 1900  1901     1 
- 1900  1902     1 
- 1902  1903     1 
- 1902  1904     1 
- 1902  1905     1 
- 1905  1906     1 
- 1905  1907     1 
- 1907  1908     1 
- 1907  1909     1 
- 1909  1910     1 
- 1909  1911     1 
- 1909  1915     1 
- 1911  1912     1 
- 1911  1913     1 
- 1911  1914     1 
- 1915  1916     1 
- 1915  1917     1 
- 1917  1918     1 
- 1917  1919     1 
- 1919  1920     1 
- 1919  1921     1 
- 1919  1939     1 
- 1921  1922     1 
- 1921  1923     1 
- 1921  1924     1 
- 1924  1925     1 
- 1924  1926     1 
- 1924  1927     1 
- 1927  1928     1 
- 1927  1929     1 
- 1927  1930     1 
- 1930  1931     1 
- 1930  1932     1 
- 1932  1933     1 
- 1932  1936     1 
- 1933  1934     1 
- 1933  1935     1 
- 1936  1937     1 
- 1936  1938     1 
- 1939  1940     1 
- 1939  1941     1 
- 1941  1942     1 
- 1941  1943     1 
- 1943  1944     1 
- 1943  1945     1 
- 1943  1958     1 
- 1945  1946     1 
- 1945  1947     1 
- 1945  1948     1 
- 1948  1949     1 
- 1948  1950     1 
- 1948  1954     1 
- 1950  1951     1 
- 1950  1952     1 
- 1950  1953     1 
- 1954  1955     1 
- 1954  1956     1 
- 1954  1957     1 
- 1958  1959     1 
- 1958  1960     1 
 
 [ pairs ]
 ;  ai    aj funct            c0            c1            c2            c3
@@ -4308,8 +424,6 @@
    70    76     1 
    70    77     1 
    70    78     1 
-   70    93     1 
-   70    94     1 
    71    73     1 
    71    74     1 
    71    75     1 
@@ -4353,4878 +467,6 @@
    84    89     1 
    85    87     1 
    86    87     1 
-   90    95     1 
-   90    96     1 
-   90   100     1 
-   91    93     1 
-   91    94     1 
-   92    97     1 
-   92    98     1 
-   92    99     1 
-   92   101     1 
-   92   102     1 
-   93    95     1 
-   93    96     1 
-   93   100     1 
-   94   103     1 
-   94   104     1 
-   94  1914     1 
-   95    97     1 
-   95    98     1 
-   95    99     1 
-   95   101     1 
-   95   102     1 
-   96   101     1 
-   96   102     1 
-   96  1911     1 
-   97   100     1 
-   97  1914     1 
-   98   100     1 
-   98  1914     1 
-   99   100     1 
-   99  1909     1 
-   99  1912     1 
-   99  1913     1 
-  100   105     1 
-  100   106     1 
-  100   115     1 
-  101   103     1 
-  101   104     1 
-  102   107     1 
-  102   108     1 
-  102   109     1 
-  102   116     1 
-  102   117     1 
-  103   105     1 
-  103   106     1 
-  103   115     1 
-  104   110     1 
-  104   111     1 
-  104   112     1 
-  104   118     1 
-  104   119     1 
-  105   107     1 
-  105   108     1 
-  105   109     1 
-  105   116     1 
-  105   117     1 
-  106   113     1 
-  106   114     1 
-  106   116     1 
-  106   117     1 
-  107   110     1 
-  107   111     1 
-  107   112     1 
-  107   115     1 
-  108   110     1 
-  108   111     1 
-  108   112     1 
-  108   115     1 
-  109   115     1 
-  110   113     1 
-  110   114     1 
-  111   113     1 
-  111   114     1 
-  115   120     1 
-  115   121     1 
-  115   134     1 
-  116   118     1 
-  116   119     1 
-  117   122     1 
-  117   123     1 
-  117   124     1 
-  117   135     1 
-  117   136     1 
-  118   120     1 
-  118   121     1 
-  118   134     1 
-  119   125     1 
-  119   126     1 
-  119   130     1 
-  119   137     1 
-  119   138     1 
-  120   122     1 
-  120   123     1 
-  120   124     1 
-  120   135     1 
-  120   136     1 
-  121   127     1 
-  121   128     1 
-  121   129     1 
-  121   131     1 
-  121   132     1 
-  121   133     1 
-  121   135     1 
-  121   136     1 
-  122   125     1 
-  122   126     1 
-  122   130     1 
-  122   134     1 
-  123   125     1 
-  123   126     1 
-  123   130     1 
-  123   134     1 
-  124   134     1 
-  125   127     1 
-  125   128     1 
-  125   129     1 
-  125   131     1 
-  125   132     1 
-  125   133     1 
-  126   131     1 
-  126   132     1 
-  126   133     1 
-  127   130     1 
-  128   130     1 
-  129   130     1 
-  134   139     1 
-  134   140     1 
-  134   144     1 
-  135   137     1 
-  135   138     1 
-  136   141     1 
-  136   142     1 
-  136   143     1 
-  136   145     1 
-  136   146     1 
-  137   139     1 
-  137   140     1 
-  137   144     1 
-  138   147     1 
-  138   148     1 
-  139   141     1 
-  139   142     1 
-  139   143     1 
-  139   145     1 
-  139   146     1 
-  140   145     1 
-  140   146     1 
-  141   144     1 
-  142   144     1 
-  143   144     1 
-  144   149     1 
-  144   150     1 
-  144   154     1 
-  145   147     1 
-  145   148     1 
-  146   151     1 
-  146   152     1 
-  146   153     1 
-  146   155     1 
-  146   156     1 
-  147   149     1 
-  147   150     1 
-  147   154     1 
-  148   157     1 
-  148   158     1 
-  149   151     1 
-  149   152     1 
-  149   153     1 
-  149   155     1 
-  149   156     1 
-  150   155     1 
-  150   156     1 
-  151   154     1 
-  152   154     1 
-  153   154     1 
-  154   159     1 
-  154   160     1 
-  154   164     1 
-  155   157     1 
-  155   158     1 
-  156   161     1 
-  156   162     1 
-  156   163     1 
-  156   165     1 
-  156   166     1 
-  157   159     1 
-  157   160     1 
-  157   164     1 
-  158   167     1 
-  158   168     1 
-  159   161     1 
-  159   162     1 
-  159   163     1 
-  159   165     1 
-  159   166     1 
-  160   165     1 
-  160   166     1 
-  161   164     1 
-  162   164     1 
-  163   164     1 
-  164   169     1 
-  164   170     1 
-  164   181     1 
-  165   167     1 
-  165   168     1 
-  166   171     1 
-  166   172     1 
-  166   173     1 
-  166   182     1 
-  166   183     1 
-  167   169     1 
-  167   170     1 
-  167   181     1 
-  168   174     1 
-  168   175     1 
-  168   176     1 
-  168   184     1 
-  168   185     1 
-  169   171     1 
-  169   172     1 
-  169   173     1 
-  169   182     1 
-  169   183     1 
-  170   177     1 
-  170   182     1 
-  170   183     1 
-  171   174     1 
-  171   175     1 
-  171   176     1 
-  171   181     1 
-  172   174     1 
-  172   175     1 
-  172   176     1 
-  172   181     1 
-  173   178     1 
-  173   179     1 
-  173   180     1 
-  173   181     1 
-  174   177     1 
-  175   177     1 
-  181   186     1 
-  181   187     1 
-  181   203     1 
-  182   184     1 
-  182   185     1 
-  183   188     1 
-  183   189     1 
-  183   190     1 
-  183   204     1 
-  183   205     1 
-  184   186     1 
-  184   187     1 
-  184   203     1 
-  185   191     1 
-  185   192     1 
-  185   193     1 
-  185   206     1 
-  185   207     1 
-  186   188     1 
-  186   189     1 
-  186   190     1 
-  186   204     1 
-  186   205     1 
-  187   194     1 
-  187   195     1 
-  187   196     1 
-  187   204     1 
-  187   205     1 
-  188   191     1 
-  188   192     1 
-  188   193     1 
-  188   203     1 
-  189   191     1 
-  189   192     1 
-  189   193     1 
-  189   203     1 
-  190   197     1 
-  190   198     1 
-  190   199     1 
-  190   203     1 
-  191   194     1 
-  191   195     1 
-  191   196     1 
-  192   194     1 
-  192   195     1 
-  192   196     1 
-  193   200     1 
-  193   201     1 
-  193   202     1 
-  194   197     1 
-  194   198     1 
-  194   199     1 
-  195   197     1 
-  195   198     1 
-  195   199     1 
-  197   200     1 
-  197   201     1 
-  197   202     1 
-  198   200     1 
-  198   201     1 
-  198   202     1 
-  203   208     1 
-  203   209     1 
-  203   227     1 
-  204   206     1 
-  204   207     1 
-  205   210     1 
-  205   211     1 
-  205   212     1 
-  205   228     1 
-  205   229     1 
-  206   208     1 
-  206   209     1 
-  206   227     1 
-  207   213     1 
-  207   214     1 
-  207   215     1 
-  207   230     1 
-  207   231     1 
-  208   210     1 
-  208   211     1 
-  208   212     1 
-  208   228     1 
-  208   229     1 
-  209   216     1 
-  209   217     1 
-  209   218     1 
-  209   228     1 
-  209   229     1 
-  210   213     1 
-  210   214     1 
-  210   215     1 
-  210   227     1 
-  211   213     1 
-  211   214     1 
-  211   215     1 
-  211   227     1 
-  212   219     1 
-  212   220     1 
-  212   227     1 
-  213   216     1 
-  213   217     1 
-  213   218     1 
-  214   216     1 
-  214   217     1 
-  214   218     1 
-  215   221     1 
-  215   224     1 
-  216   219     1 
-  216   220     1 
-  217   219     1 
-  217   220     1 
-  218   222     1 
-  218   223     1 
-  218   225     1 
-  218   226     1 
-  219   221     1 
-  219   224     1 
-  221   225     1 
-  221   226     1 
-  222   224     1 
-  223   224     1 
-  227   232     1 
-  227   233     1 
-  227   244     1 
-  228   230     1 
-  228   231     1 
-  229   234     1 
-  229   235     1 
-  229   236     1 
-  229   245     1 
-  229   246     1 
-  230   232     1 
-  230   233     1 
-  230   244     1 
-  231   237     1 
-  231   238     1 
-  231   247     1 
-  231   248     1 
-  232   234     1 
-  232   235     1 
-  232   236     1 
-  232   245     1 
-  232   246     1 
-  233   239     1 
-  233   240     1 
-  233   242     1 
-  233   245     1 
-  233   246     1 
-  234   237     1 
-  234   238     1 
-  234   244     1 
-  235   237     1 
-  235   238     1 
-  235   244     1 
-  236   241     1 
-  236   243     1 
-  236   244     1 
-  237   239     1 
-  237   243     1 
-  238   241     1 
-  239   240     1 
-  239   243     1 
-  241   243     1 
-  244   249     1 
-  244   250     1 
-  244   251     1 
-  245   247     1 
-  245   248     1 
-  246   252     1 
-  246   253     1 
-  247   249     1 
-  247   250     1 
-  247   251     1 
-  248   254     1 
-  248   255     1 
-  249   252     1 
-  249   253     1 
-  250   252     1 
-  250   253     1 
-  251   256     1 
-  251   257     1 
-  251   270     1 
-  252   254     1 
-  252   255     1 
-  253   258     1 
-  253   259     1 
-  253   260     1 
-  253   271     1 
-  253   272     1 
-  254   256     1 
-  254   257     1 
-  254   270     1 
-  255   261     1 
-  255   262     1 
-  255   266     1 
-  255   273     1 
-  255   274     1 
-  256   258     1 
-  256   259     1 
-  256   260     1 
-  256   271     1 
-  256   272     1 
-  257   263     1 
-  257   264     1 
-  257   265     1 
-  257   267     1 
-  257   268     1 
-  257   269     1 
-  257   271     1 
-  257   272     1 
-  258   261     1 
-  258   262     1 
-  258   266     1 
-  258   270     1 
-  259   261     1 
-  259   262     1 
-  259   266     1 
-  259   270     1 
-  260   270     1 
-  261   263     1 
-  261   264     1 
-  261   265     1 
-  261   267     1 
-  261   268     1 
-  261   269     1 
-  262   267     1 
-  262   268     1 
-  262   269     1 
-  263   266     1 
-  264   266     1 
-  265   266     1 
-  270   275     1 
-  270   276     1 
-  270   282     1 
-  271   273     1 
-  271   274     1 
-  272   277     1 
-  272   278     1 
-  272   279     1 
-  272   283     1 
-  272   284     1 
-  273   275     1 
-  273   276     1 
-  273   282     1 
-  274   280     1 
-  274   281     1 
-  274   285     1 
-  274   286     1 
-  275   277     1 
-  275   278     1 
-  275   279     1 
-  275   283     1 
-  275   284     1 
-  276   283     1 
-  276   284     1 
-  277   280     1 
-  277   281     1 
-  277   282     1 
-  278   280     1 
-  278   281     1 
-  278   282     1 
-  279   282     1 
-  282   287     1 
-  282   288     1 
-  282   296     1 
-  283   285     1 
-  283   286     1 
-  284   289     1 
-  284   290     1 
-  284   291     1 
-  284   297     1 
-  284   298     1 
-  285   287     1 
-  285   288     1 
-  285   296     1 
-  286   292     1 
-  286   293     1 
-  286   299     1 
-  286   300     1 
-  287   289     1 
-  287   290     1 
-  287   291     1 
-  287   297     1 
-  287   298     1 
-  288   294     1 
-  288   295     1 
-  288   297     1 
-  288   298     1 
-  289   292     1 
-  289   293     1 
-  289   296     1 
-  290   292     1 
-  290   293     1 
-  290   296     1 
-  291   296     1 
-  292   294     1 
-  292   295     1 
-  296   301     1 
-  296   302     1 
-  296   317     1 
-  297   299     1 
-  297   300     1 
-  298   303     1 
-  298   304     1 
-  298   305     1 
-  298   318     1 
-  298   319     1 
-  299   301     1 
-  299   302     1 
-  299   317     1 
-  300   306     1 
-  300   308     1 
-  300   320     1 
-  300   321     1 
-  301   303     1 
-  301   304     1 
-  301   305     1 
-  301   318     1 
-  301   319     1 
-  302   307     1 
-  302   309     1 
-  302   310     1 
-  302   312     1 
-  302   318     1 
-  302   319     1 
-  303   306     1 
-  303   308     1 
-  303   317     1 
-  304   306     1 
-  304   308     1 
-  304   317     1 
-  305   311     1 
-  305   313     1 
-  305   314     1 
-  305   317     1 
-  306   309     1 
-  306   312     1 
-  306   315     1 
-  307   308     1 
-  307   311     1 
-  307   314     1 
-  308   310     1 
-  308   315     1 
-  309   313     1 
-  309   314     1 
-  310   313     1 
-  310   316     1 
-  311   312     1 
-  311   315     1 
-  312   316     1 
-  313   315     1 
-  317   322     1 
-  317   323     1 
-  317   341     1 
-  318   320     1 
-  318   321     1 
-  319   324     1 
-  319   325     1 
-  319   326     1 
-  319   342     1 
-  319   343     1 
-  320   322     1 
-  320   323     1 
-  320   341     1 
-  321   327     1 
-  321   328     1 
-  321   329     1 
-  321   344     1 
-  321   345     1 
-  322   324     1 
-  322   325     1 
-  322   326     1 
-  322   342     1 
-  322   343     1 
-  323   330     1 
-  323   331     1 
-  323   332     1 
-  323   342     1 
-  323   343     1 
-  324   327     1 
-  324   328     1 
-  324   329     1 
-  324   341     1 
-  325   327     1 
-  325   328     1 
-  325   329     1 
-  325   341     1 
-  326   333     1 
-  326   334     1 
-  326   341     1 
-  327   330     1 
-  327   331     1 
-  327   332     1 
-  328   330     1 
-  328   331     1 
-  328   332     1 
-  329   335     1 
-  329   338     1 
-  330   333     1 
-  330   334     1 
-  331   333     1 
-  331   334     1 
-  332   336     1 
-  332   337     1 
-  332   339     1 
-  332   340     1 
-  333   335     1 
-  333   338     1 
-  335   339     1 
-  335   340     1 
-  336   338     1 
-  337   338     1 
-  341   346     1 
-  341   347     1 
-  341   348     1 
-  342   344     1 
-  342   345     1 
-  343   349     1 
-  343   350     1 
-  344   346     1 
-  344   347     1 
-  344   348     1 
-  345   351     1 
-  345   352     1 
-  346   349     1 
-  346   350     1 
-  347   349     1 
-  347   350     1 
-  348   353     1 
-  348   354     1 
-  348   369     1 
-  349   351     1 
-  349   352     1 
-  350   355     1 
-  350   356     1 
-  350   357     1 
-  350   370     1 
-  350   371     1 
-  351   353     1 
-  351   354     1 
-  351   369     1 
-  352   358     1 
-  352   360     1 
-  352   372     1 
-  352   373     1 
-  353   355     1 
-  353   356     1 
-  353   357     1 
-  353   370     1 
-  353   371     1 
-  354   359     1 
-  354   361     1 
-  354   362     1 
-  354   364     1 
-  354   370     1 
-  354   371     1 
-  355   358     1 
-  355   360     1 
-  355   369     1 
-  356   358     1 
-  356   360     1 
-  356   369     1 
-  357   363     1 
-  357   365     1 
-  357   366     1 
-  357   369     1 
-  358   361     1 
-  358   364     1 
-  358   367     1 
-  359   360     1 
-  359   363     1 
-  359   366     1 
-  360   362     1 
-  360   367     1 
-  361   365     1 
-  361   366     1 
-  362   365     1 
-  362   368     1 
-  363   364     1 
-  363   367     1 
-  364   368     1 
-  365   367     1 
-  369   374     1 
-  369   375     1 
-  369   380     1 
-  370   372     1 
-  370   373     1 
-  371   376     1 
-  371   377     1 
-  371   378     1 
-  371   381     1 
-  371   382     1 
-  372   374     1 
-  372   375     1 
-  372   380     1 
-  373   379     1 
-  373   383     1 
-  373   384     1 
-  374   376     1 
-  374   377     1 
-  374   378     1 
-  374   381     1 
-  374   382     1 
-  375   381     1 
-  375   382     1 
-  376   379     1 
-  376   380     1 
-  377   379     1 
-  377   380     1 
-  378   380     1 
-  380   385     1 
-  380   386     1 
-  380   399     1 
-  381   383     1 
-  381   384     1 
-  382   387     1 
-  382   388     1 
-  382   389     1 
-  382   400     1 
-  382   401     1 
-  383   385     1 
-  383   386     1 
-  383   399     1 
-  384   390     1 
-  384   391     1 
-  384   395     1 
-  384   402     1 
-  384   403     1 
-  385   387     1 
-  385   388     1 
-  385   389     1 
-  385   400     1 
-  385   401     1 
-  386   392     1 
-  386   393     1 
-  386   394     1 
-  386   396     1 
-  386   397     1 
-  386   398     1 
-  386   400     1 
-  386   401     1 
-  387   390     1 
-  387   391     1 
-  387   395     1 
-  387   399     1 
-  388   390     1 
-  388   391     1 
-  388   395     1 
-  388   399     1 
-  389   399     1 
-  390   392     1 
-  390   393     1 
-  390   394     1 
-  390   396     1 
-  390   397     1 
-  390   398     1 
-  391   396     1 
-  391   397     1 
-  391   398     1 
-  392   395     1 
-  393   395     1 
-  394   395     1 
-  399   404     1 
-  399   405     1 
-  399   406     1 
-  400   402     1 
-  400   403     1 
-  401   407     1 
-  401   408     1 
-  402   404     1 
-  402   405     1 
-  402   406     1 
-  403   409     1 
-  403   410     1 
-  404   407     1 
-  404   408     1 
-  405   407     1 
-  405   408     1 
-  406   411     1 
-  406   412     1 
-  406   420     1 
-  407   409     1 
-  407   410     1 
-  408   413     1 
-  408   414     1 
-  408   415     1 
-  408   421     1 
-  408   422     1 
-  409   411     1 
-  409   412     1 
-  409   420     1 
-  410   416     1 
-  410   417     1 
-  410   423     1 
-  410   424     1 
-  411   413     1 
-  411   414     1 
-  411   415     1 
-  411   421     1 
-  411   422     1 
-  412   418     1 
-  412   419     1 
-  412   421     1 
-  412   422     1 
-  413   416     1 
-  413   417     1 
-  413   420     1 
-  414   416     1 
-  414   417     1 
-  414   420     1 
-  415   420     1 
-  416   418     1 
-  416   419     1 
-  420   425     1 
-  420   426     1 
-  420   444     1 
-  421   423     1 
-  421   424     1 
-  422   427     1 
-  422   428     1 
-  422   429     1 
-  422   445     1 
-  422   446     1 
-  423   425     1 
-  423   426     1 
-  423   444     1 
-  424   430     1 
-  424   432     1 
-  424   447     1 
-  424   448     1 
-  425   427     1 
-  425   428     1 
-  425   429     1 
-  425   445     1 
-  425   446     1 
-  426   431     1 
-  426   433     1 
-  426   435     1 
-  426   436     1 
-  426   445     1 
-  426   446     1 
-  427   430     1 
-  427   432     1 
-  427   444     1 
-  428   430     1 
-  428   432     1 
-  428   444     1 
-  429   434     1 
-  429   437     1 
-  429   438     1 
-  429   440     1 
-  429   444     1 
-  430   436     1 
-  430   438     1 
-  431   432     1 
-  431   434     1 
-  431   435     1 
-  432   434     1 
-  432   439     1 
-  432   441     1 
-  432   442     1 
-  433   436     1 
-  433   439     1 
-  433   442     1 
-  434   438     1 
-  435   437     1 
-  435   440     1 
-  435   443     1 
-  436   438     1 
-  436   443     1 
-  437   441     1 
-  437   442     1 
-  438   441     1 
-  439   440     1 
-  439   443     1 
-  441   443     1 
-  444   449     1 
-  444   450     1 
-  444   460     1 
-  445   447     1 
-  445   448     1 
-  446   451     1 
-  446   452     1 
-  446   456     1 
-  446   461     1 
-  446   462     1 
-  447   449     1 
-  447   450     1 
-  447   460     1 
-  448   453     1 
-  448   454     1 
-  448   455     1 
-  448   457     1 
-  448   458     1 
-  448   459     1 
-  448   463     1 
-  448   464     1 
-  449   451     1 
-  449   452     1 
-  449   456     1 
-  449   461     1 
-  449   462     1 
-  450   461     1 
-  450   462     1 
-  451   453     1 
-  451   454     1 
-  451   455     1 
-  451   457     1 
-  451   458     1 
-  451   459     1 
-  451   460     1 
-  452   457     1 
-  452   458     1 
-  452   459     1 
-  452   460     1 
-  453   456     1 
-  454   456     1 
-  455   456     1 
-  456   460     1 
-  460   465     1 
-  460   466     1 
-  460   470     1 
-  461   463     1 
-  461   464     1 
-  462   467     1 
-  462   468     1 
-  462   469     1 
-  462   471     1 
-  462   472     1 
-  463   465     1 
-  463   466     1 
-  463   470     1 
-  464   473     1 
-  464   474     1 
-  464  1732     1 
-  465   467     1 
-  465   468     1 
-  465   469     1 
-  465   471     1 
-  465   472     1 
-  466   471     1 
-  466   472     1 
-  466  1729     1 
-  467   470     1 
-  467  1732     1 
-  468   470     1 
-  468  1732     1 
-  469   470     1 
-  469  1727     1 
-  469  1730     1 
-  469  1731     1 
-  470   475     1 
-  470   476     1 
-  470   480     1 
-  471   473     1 
-  471   474     1 
-  472   477     1 
-  472   478     1 
-  472   479     1 
-  472   481     1 
-  472   482     1 
-  473   475     1 
-  473   476     1 
-  473   480     1 
-  474   483     1 
-  474   484     1 
-  475   477     1 
-  475   478     1 
-  475   479     1 
-  475   481     1 
-  475   482     1 
-  476   481     1 
-  476   482     1 
-  477   480     1 
-  478   480     1 
-  479   480     1 
-  480   485     1 
-  480   486     1 
-  480   490     1 
-  481   483     1 
-  481   484     1 
-  482   487     1 
-  482   488     1 
-  482   489     1 
-  482   491     1 
-  482   492     1 
-  483   485     1 
-  483   486     1 
-  483   490     1 
-  484   493     1 
-  484   494     1 
-  485   487     1 
-  485   488     1 
-  485   489     1 
-  485   491     1 
-  485   492     1 
-  486   491     1 
-  486   492     1 
-  487   490     1 
-  488   490     1 
-  489   490     1 
-  490   495     1 
-  490   496     1 
-  490   512     1 
-  491   493     1 
-  491   494     1 
-  492   497     1 
-  492   498     1 
-  492   499     1 
-  492   513     1 
-  492   514     1 
-  493   495     1 
-  493   496     1 
-  493   512     1 
-  494   500     1 
-  494   501     1 
-  494   502     1 
-  494   515     1 
-  494   516     1 
-  495   497     1 
-  495   498     1 
-  495   499     1 
-  495   513     1 
-  495   514     1 
-  496   503     1 
-  496   504     1 
-  496   505     1 
-  496   513     1 
-  496   514     1 
-  497   500     1 
-  497   501     1 
-  497   502     1 
-  497   512     1 
-  498   500     1 
-  498   501     1 
-  498   502     1 
-  498   512     1 
-  499   506     1 
-  499   507     1 
-  499   508     1 
-  499   512     1 
-  500   503     1 
-  500   504     1 
-  500   505     1 
-  501   503     1 
-  501   504     1 
-  501   505     1 
-  502   509     1 
-  502   510     1 
-  502   511     1 
-  503   506     1 
-  503   507     1 
-  503   508     1 
-  504   506     1 
-  504   507     1 
-  504   508     1 
-  506   509     1 
-  506   510     1 
-  506   511     1 
-  507   509     1 
-  507   510     1 
-  507   511     1 
-  512   517     1 
-  512   518     1 
-  512   532     1 
-  513   515     1 
-  513   516     1 
-  514   519     1 
-  514   520     1 
-  514   521     1 
-  514   533     1 
-  514   534     1 
-  515   517     1 
-  515   518     1 
-  515   532     1 
-  516   522     1 
-  516   524     1 
-  516   535     1 
-  516   536     1 
-  517   519     1 
-  517   520     1 
-  517   521     1 
-  517   533     1 
-  517   534     1 
-  518   523     1 
-  518   525     1 
-  518   526     1 
-  518   528     1 
-  518   533     1 
-  518   534     1 
-  519   522     1 
-  519   524     1 
-  519   532     1 
-  520   522     1 
-  520   524     1 
-  520   532     1 
-  521   527     1 
-  521   529     1 
-  521   530     1 
-  521   532     1 
-  522   525     1 
-  522   528     1 
-  522   531     1 
-  523   524     1 
-  523   527     1 
-  523   530     1 
-  524   526     1 
-  524   531     1 
-  525   529     1 
-  525   530     1 
-  526   529     1 
-  527   528     1 
-  527   531     1 
-  529   531     1 
-  532   537     1 
-  532   538     1 
-  532   547     1 
-  533   535     1 
-  533   536     1 
-  534   539     1 
-  534   540     1 
-  534   541     1 
-  534   548     1 
-  534   549     1 
-  535   537     1 
-  535   538     1 
-  535   547     1 
-  536   542     1 
-  536   543     1 
-  536   544     1 
-  536   550     1 
-  536   551     1 
-  537   539     1 
-  537   540     1 
-  537   541     1 
-  537   548     1 
-  537   549     1 
-  538   545     1 
-  538   546     1 
-  538   548     1 
-  538   549     1 
-  539   542     1 
-  539   543     1 
-  539   544     1 
-  539   547     1 
-  540   542     1 
-  540   543     1 
-  540   544     1 
-  540   547     1 
-  541   547     1 
-  542   545     1 
-  542   546     1 
-  543   545     1 
-  543   546     1 
-  547   552     1 
-  547   553     1 
-  547   558     1 
-  548   550     1 
-  548   551     1 
-  549   554     1 
-  549   555     1 
-  549   556     1 
-  549   559     1 
-  549   560     1 
-  550   552     1 
-  550   553     1 
-  550   558     1 
-  551   557     1 
-  551   561     1 
-  551   562     1 
-  552   554     1 
-  552   555     1 
-  552   556     1 
-  552   559     1 
-  552   560     1 
-  553   559     1 
-  553   560     1 
-  554   557     1 
-  554   558     1 
-  555   557     1 
-  555   558     1 
-  556   558     1 
-  558   563     1 
-  558   564     1 
-  558   572     1