
________________________________________________________________________________

_____________________ CCP-EM Process | Refmac refine (HM1) _____________________

__ Command _____________________________________________________________________
/Applications/ccp4-7.0/bin/refmac5 xyzin /Users/tom/ccpem_project/Refmac5_171/shaked.pdb hklin /Users/tom/ccpem_project/Refmac5_171/starting_map_hm1.mtz xyzout /Users/tom/ccpem_project/Refmac5_171/refined_hm1.pdb  << eof
labin FP=Fout0 PHIB=Pout0
make hydr no
solvent no
source EM MB
ncycle 3
weight auto
ncsr global
BFACtor SET 40.0
reso 4.5

end
eof
________________________________________________________________________________
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<hr>
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<pre>
 
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 ### CCP4 7.0.067: Refmac          version 5.8.0238 : 10/15/18##
 ###############################################################
 User: tom  Run date:  4/ 3/2019 Run time: 13:17:24 


 Please reference: Collaborative Computational Project, Number 4. 2011.
 "Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242.
 as well as any specific reference in the program write-up.

<!--SUMMARY_END--></FONT></B>
 $TEXT:Reference1: $$ Primary reference $$ 
   "Overview of refinement procedures within REFMAC5: utilizing data from different sources"
   O.Kovalevskiy, R.A.Nicholls, F.Long, G.N.Murshudov,(2018) 
   Acta Crystallogr. D74, 492-505

 $$
 $SUMMARY :Reference1:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference1: $$ Primary reference for EM $$ 
   "Current approaches for the fitting and refinement of atomic models into cryo-EM maps using CCP-EM
   R.A. Nicholls, M. Tykac, O.Kovalevskiy, G.N.Murshudov,(2018) 
   Acta Crystallogr. D74, 215-227

 $$
 $SUMMARY :Reference2:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference1: $$ Secondary reference $$ 
   "REFMAC5 for the refinement of macromolecular crystal structures:"
   G.N.Murshudov, P.Skubak, A.A.Lebedev, N.S.Pannu, R.A.Steiner, R.A.Nicholls, M.D.Winn, F.Long and A.A.Vagin,(2011) 
   Acta Crystallogr. D67, 355-367

 $$
 $SUMMARY :Reference3:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference2: $$ Secondary reference $$ 
   "Refinement of Macromolecular Structures by the  Maximum-Likelihood Method:"
   G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997)
   Acta Crystallogr. D53, 240-255
   EU  Validation contract: BIO2CT-92-0524

 $$
 $SUMMARY :Reference4:  $$ Refmac: $$
 :TEXT:Reference2: $$

  Data line--- labin FP=Fout0 PHIB=Pout0
  Data line--- make hydr no
  Data line--- solvent no
  Data line--- source EM MB
  Data line--- ncycle 3
  Data line--- weight auto
  Data line--- ncsr global
  Data line--- BFACtor SET 40.0
  Data line--- reso 4.5
  Data line--- END

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /Users/tom/ccpem_project/Refmac5_171/starting_map_hm1.mtz 

===> Warning: Figure of merit of phases has not been assigned
===> Warning: They will be assumed to be equal to 1.0

    ****                     Input and Default parameters#                      ****


Input coordinate file.  Logical name - XYZIN actual file name  - /Users/tom/ccpem_project/Refmac5_171/shaked.pdb
Output coordinate file. Logical name - XYZOUT actual file name - /Users/tom/ccpem_project/Refmac5_171/refined_hm1.pdb
Input reflection file.  Logical name - HKLIN actual file name  - /Users/tom/ccpem_project/Refmac5_171/starting_map_hm1.mtz
Output reflection file. Logical name - HKLOUT actual file name - HKLOUT

Cell from mtz :    75.000    75.000    75.000    90.000    90.000    90.000
Space group from mtz: number -    1; name - P 1

  Refinement type                        : Restrained

Initial B values of all atoms will be set to     40.000


    ****                           Makecif parameters                           ****

Dictionary files for restraints : /Applications/ccp4-7.0/lib/data/monomers/mon*cif
Parameters for new entry and VDW: /Applications/ccp4-7.0/lib/data/monomers/ener_lib.cif
    Apart from amino acids and DNA/RNA all monomers will be checked to see if atom names and connectivity is correct
    Hydrogens will not be used
    Links between monomers will be checked. Only those links present in the coordinate file will be used
    Standard sugar links will be analysed and used
    For new ligands "ideal restraint" values will be taken from the energetic libary ener_lib.cif
    Symmetry related links will be analysed and used
    Cis peptides will be found and used automatically


  Residual                               : Phase modified Maximum Likelihood for Fs
 Phase Blurred by  Scale*Exp(-B s**2)    :    1.00    0.00

    ****                    Least-square scaling parameters                     ****

Overall scale
Overall B value
Overall anisotropic B with tr(B) = 0.0


    ****                 Map sharpening parameters and methods                  ****

No map sharpening will be performed
 
  Method of minimisation                 : Sparse Matrix
  Experimental sigmas used for weighting
  Number of Bins and width:    20       0.0025
  Refinement of individual isotropic Bfactors
  Refinement resln        :    75.0000  4.5063
  Estimated number of reflections :      13756
  Auto weighting. An attempt
  Refinement cycles       :     3
  Scaling type                           :
          Wilson scaling type with Guassians

  Estimation of D/Sigma in resolution bins
  using  working set of reflns with experimental sigmas
  Input phases not used in SigmaA estimation

  Scaling and SigmaA resln:    75.0000  4.5063

  Damping factors:     1.0000  1.0000  1.0000


    ****                    Geometry restraints and weights                     ****


                                              Sigma:
 Bonding distances
          Weight =  1.00

 Bond angles
          Weight =  1.00

 Planar groups (all and main chain)
          WEIGHT= 1.00 1.00

 Chiral centers
          Weight= 1.00

 NON-BONDED CONTACTS
          Overall weight                          =  1.00
          Sigma for simple VDW                    =  0.20
          Sigma for VDW trhough torsion angle     =  0.20
          Sigma for HBOND                         =  0.20
          Sigma for metal-ion                     =  0.20
          Sigma for DUMMY and other atom          =  0.30
          Distance for donor-accepetor = vdw1+vdw2+(-0.30)
          Distance for acceptor - H    = vdw1+     ( 0.10)
          VDW distance through torsion = vdw1+vdw2+(-0.30)
          Distance for DUMMY-others    = vdw1+vdw2+(-0.70)

 TORSION ANGLES
          Weight= 1.00

 THERMAL FACTORS
          Weight= 1.00
     Main chain bond (1-2 neighbour)          1.5A**2
     Main chain angle (1-3 neighbour)         2.0A**2
     Side chain bond                          3.0A**2
     Side chain angle                         4.5A**2
 
 NCS will defined automatically and applied

    ****                          Alignment parameters                          ****

     Alignment leve                   80.000%
     Aligment cut                    2.000A
     Iterative aligment              N

 RESTRAINTS AGAINST EXCESSIVE SHIFTS
     Positional parameters                   0.00A
     Thermal parameters                      0.00A
     Occupancy parameters                    0.00

 RADIUS OF CONFIDENCE
     Positional parameters 0.00A
     Thermal parameters    0.00A**2
     Occupancy parameters  0.00

Monitoring style is "MEDIUM". Complete information will be printed out in the
first and last cycle. In all other cycles minimum information will be printed out
Sigma cutoffs for printing out outliers
If deviation of restraint parameter > alpha*sigma then information will be printed out
Distance outliers      10.000
Angle outliers         10.000
Torsion outliers       10.000
Chiral volume outliers 10.000
Plane outliers         10.000
Non-bonding outliers   10.000
B value  outliers      10.000
---------------------------------------------------------------

 Input file :/Users/tom/ccpem_project/Refmac5_171/shaked.pdb
  ------------------------------
  ---  LIBRARY OF MONOMERS   ---
 _lib_name         mon_lib
 _lib_version      5.51
 _lib_update       11/07/18
  ------------------------------
  NUMBER OF MONOMERS IN THE LIBRARY          : 24613
                with complete description    : 24613
  NUMBER OF MODIFICATIONS                    :    69
  NUMBER OF LINKS                            :    76
  I am reading libraries. Please wait.
      - energy parameters
      - monomer"s description (links & mod )
  Number of atoms    :    1656
  Number of residues :     214
  Number of chains   :       1
  I am reading library. Please wait.
                mon_lib.cif
      link will be created
  WARNING : CIS peptide bond is found, angle =     21.33
            ch:AAA  res: 112  PRO              --> 113  ASP
  WARNING : CIS peptide bond is found, angle =     31.70
            ch:AAA  res: 173  GLN              --> 174  MET
  WARNING : CIS peptide bond is found, angle =     11.82
            ch:AAA  res: 185  GLU              --> 186  ALA
  WARNING : CIS peptide bond is found, angle =     47.21
            ch:AAA  res: 209  LEU              --> 210  GLU
  --------------------------------
  --- title of input coord file ---
 
  PDB_code:XXXX
  PDB_name:----
  PDB_date:04-MAR-19
  --------------------------------
  ATTENTION: atom:OXT  ILE                 3  AAA  is missing in the structure
  ATTENTION: atom:OXT  ALA                 8  AAA  is missing in the structure
  ATTENTION: atom:OXT  PRO                 9  AAA  is missing in the structure
  ATTENTION: atom:OXT  PHE                19  AAA  is missing in the structure
  ATTENTION: atom:OXT  MET                21  AAA  is missing in the structure
  ATTENTION: atom:OXT  THR                31  AAA  is missing in the structure
  ATTENTION: atom:OXT  GLY                32  AAA  is missing in the structure
  ATTENTION: atom:OXT  MET                34  AAA  is missing in the structure
  ATTENTION: atom:OXT  ARG                36  AAA  is missing in the structure
  ATTENTION: atom:OXT  ALA                38  AAA  is missing in the structure
  ATTENTION: atom:OXT  VAL                39  AAA  is missing in the structure
  ATTENTION: atom:OXT  LEU                45  AAA  is missing in the structure
  ATTENTION: atom:OXT  LYS                47  AAA  is missing in the structure
  ATTENTION: atom:OXT  GLN                48  AAA  is missing in the structure
  ATTENTION: atom:OXT  ALA                55  AAA  is missing in the structure
  ATTENTION: atom:OXT  GLY                56  AAA  is missing in the structure
  ATTENTION: atom:OXT  LYS                57  AAA  is missing in the structure
  ATTENTION: atom:OXT  ALA                66  AAA  is missing in the structure
  ATTENTION: atom:OXT  LEU                67  AAA  is missing in the structure
  ATTENTION: atom:OXT  LYS                69  AAA  is missing in the structure
   ... and more ...
  Number of chains                  :       1
  Total number of monomers          :     214
  Number of atoms                   :    1721
  Number of missing atoms           :      65
  Number of rebuilt atoms           :       0
  Number of unknown atoms           :       0
  Number of deleted atoms           :       0
 
  Number of bonds restraints    :    1615
  Number of angles restraints   :    2067
  Number of torsions restraints :    1162
  Number of chiralities         :     219
  Number of planar groups       :     233

_ccp4_form_factor.scat_method    'Mott-Bethe'
_ccp4_form_factor.scat_data_source  electron


 loop_
     _atom_type_symbol
     _atom_type_scat_Cromer_Mann_a1
     _atom_type_scat_Cromer_Mann_b1
     _atom_type_scat_Cromer_Mann_a2
     _atom_type_scat_Cromer_Mann_b2
     _atom_type_scat_Cromer_Mann_a3
     _atom_type_scat_Cromer_Mann_b3
     _atom_type_scat_Cromer_Mann_a4
     _atom_type_scat_Cromer_Mann_b4
     _atom_type_scat_Cromer_Mann_c


  N     12.2220   0.0057   3.1346   9.8933   2.0141  28.9975   1.1672   0.5826 -11.5379
  C      2.3103  20.8439   1.0201  10.2075   1.5888   0.5687   0.8651  51.6512   0.2156
  S      6.9054   1.4679   5.2035  22.2151   1.4379   0.2536   1.5863  56.1720   0.8669
  O      3.0487  13.2771   2.2870   5.7011   1.5464   0.3239   0.8671  32.9089   0.2508


 Number of distances         :           0
 Number of angles            :           0
 Number of torsions          :           0
 Number of planes            :           0
 Number of chirals           :           0
 Number of intervals         :           0
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
                        Standard  External       All
                Bonds:      1615         0      1615
               Angles:      2067         0      2067
              Chirals:       219         0       219
               Planes:       233         0       233
             Torsions:      1162         0      1162
            Intervals:         0         0         0
--------------------------------------------------------------------------------
 
 
  Number of harmonic restraints       =            0
  Number of atoms in special position =            0
 -----------------------------------------------------
 

    ****                           Info from mtz file                           ****

FreeR flag                         -999
Number of "free" reflections          0
Number of   all  reflections       9690
 Warning ==>The number of free reflections with flag         -999  is zero
 Warning ==> Switching off use of free R
--------------------------------------------------------------------------------
 Number of reflections in file       9690
 Number of reflections read           9690
 
   Current auto weighting coefficient =    13.76578    
 
 mode : HKRF


######  TLS Group Definitions ######



     CGMAT cycle number =      1

    ****                         Bond distance outliers                         ****

Bond distance deviations from the ideal >10.000Sigma will be monitored

A      1 MET CA  . - A      1 MET CB  . mod.= 1.988 id.= 1.532 dev= -0.456 sig.= 0.010
A      1 MET CA  . - A      1 MET C   . mod.= 1.685 id.= 1.526 dev= -0.159 sig.= 0.010
A      1 MET CB  . - A      1 MET CG  . mod.= 1.731 id.= 1.517 dev= -0.214 sig.= 0.020
A      1 MET SD  . - A      1 MET CE  . mod.= 2.674 id.= 1.792 dev= -0.882 sig.= 0.010
A      1 MET C   . - A      1 MET O   . mod.= 1.055 id.= 1.229 dev=  0.174 sig.= 0.012
A      2 ARG N   . - A      2 ARG CA  . mod.= 0.985 id.= 1.453 dev=  0.468 sig.= 0.010
A      2 ARG CA  . - A      2 ARG CB  . mod.= 2.112 id.= 1.532 dev= -0.580 sig.= 0.010
A      2 ARG CA  . - A      2 ARG C   . mod.= 2.207 id.= 1.526 dev= -0.681 sig.= 0.010
A      2 ARG CB  . - A      2 ARG CG  . mod.= 1.350 id.= 1.522 dev=  0.172 sig.= 0.010
A      2 ARG CG  . - A      2 ARG CD  . mod.= 1.936 id.= 1.517 dev= -0.419 sig.= 0.015
A      2 ARG CD  . - A      2 ARG NE  . mod.= 1.152 id.= 1.456 dev=  0.304 sig.= 0.014
A      2 ARG CZ  . - A      2 ARG NH1 . mod.= 1.583 id.= 1.322 dev= -0.261 sig.= 0.010
A      2 ARG CZ  . - A      2 ARG NH2 . mod.= 1.472 id.= 1.321 dev= -0.151 sig.= 0.011
A      2 ARG C   . - A      2 ARG O   . mod.= 1.536 id.= 1.229 dev= -0.307 sig.= 0.012
A      2 ARG C   . - A      3 ILE N   . mod.= 0.994 id.= 1.337 dev=  0.343 sig.= 0.011
A      3 ILE N   . - A      3 ILE CA  . mod.= 1.111 id.= 1.453 dev=  0.342 sig.= 0.010
A      3 ILE CA  . - A      3 ILE CB  . mod.= 1.327 id.= 1.542 dev=  0.215 sig.= 0.011
A      3 ILE CB  . - A      3 ILE CG1 . mod.= 1.334 id.= 1.531 dev=  0.197 sig.= 0.010
A      3 ILE C   . - A      3 ILE O   . mod.= 1.549 id.= 1.247 dev= -0.302 sig.= 0.019
A      4 ILE N   . - A      4 ILE CA  . mod.= 0.882 id.= 1.494 dev=  0.612 sig.= 0.010
A      4 ILE CA  . - A      4 ILE CB  . mod.= 2.139 id.= 1.542 dev= -0.597 sig.= 0.011
A      4 ILE CA  . - A      4 ILE C   . mod.= 1.241 id.= 1.526 dev=  0.285 sig.= 0.010
A      4 ILE CB  . - A      4 ILE CG1 . mod.= 2.136 id.= 1.531 dev= -0.605 sig.= 0.010
A      4 ILE CB  . - A      4 ILE CG2 . mod.= 2.088 id.= 1.521 dev= -0.567 sig.= 0.014
A      4 ILE C   . - A      4 ILE O   . mod.= 2.052 id.= 1.229 dev= -0.823 sig.= 0.012
A      4 ILE C   . - A      5 LEU N   . mod.= 0.963 id.= 1.337 dev=  0.374 sig.= 0.011
A      5 LEU N   . - A      5 LEU CA  . mod.= 2.459 id.= 1.453 dev= -1.006 sig.= 0.010
A      5 LEU CA  . - A      5 LEU CB  . mod.= 1.392 id.= 1.532 dev=  0.140 sig.= 0.010
A      5 LEU CA  . - A      5 LEU C   . mod.= 2.031 id.= 1.526 dev= -0.505 sig.= 0.010
A      5 LEU CB  . - A      5 LEU CG  . mod.= 2.074 id.= 1.528 dev= -0.546 sig.= 0.011
A      5 LEU CG  . - A      5 LEU CD1 . mod.= 1.704 id.= 1.521 dev= -0.183 sig.= 0.015
A      5 LEU C   . - A      6 LEU N   . mod.= 1.453 id.= 1.337 dev= -0.116 sig.= 0.011
A      6 LEU N   . - A      6 LEU CA  . mod.= 1.910 id.= 1.453 dev= -0.457 sig.= 0.010
A      6 LEU CA  . - A      6 LEU CB  . mod.= 1.648 id.= 1.532 dev= -0.116 sig.= 0.010
A      6 LEU CB  . - A      6 LEU CG  . mod.= 2.262 id.= 1.528 dev= -0.734 sig.= 0.011
A      6 LEU CG  . - A      6 LEU CD1 . mod.= 2.242 id.= 1.521 dev= -0.721 sig.= 0.015
A      6 LEU C   . - A      6 LEU O   . mod.= 0.444 id.= 1.229 dev=  0.785 sig.= 0.012
A      7 GLY N   . - A      7 GLY CA  . mod.= 2.182 id.= 1.453 dev= -0.729 sig.= 0.010
A      7 GLY C   . - A      7 GLY O   . mod.= 0.901 id.= 1.229 dev=  0.328 sig.= 0.012
A      7 GLY C   . - A      8 ALA N   . mod.= 1.622 id.= 1.337 dev= -0.285 sig.= 0.011
A      8 ALA N   . - A      8 ALA CA  . mod.= 1.729 id.= 1.453 dev= -0.276 sig.= 0.010
A      8 ALA CA  . - A      8 ALA C   . mod.= 2.063 id.= 1.533 dev= -0.530 sig.= 0.011
A      9 PRO N   . - A      9 PRO CA  . mod.= 2.032 id.= 1.468 dev= -0.564 sig.= 0.015
A      9 PRO CA  . - A      9 PRO CB  . mod.= 0.871 id.= 1.534 dev=  0.663 sig.= 0.013
A      9 PRO CA  . - A      9 PRO C   . mod.= 1.262 id.= 1.536 dev=  0.274 sig.= 0.010
A      9 PRO CB  . - A      9 PRO CG  . mod.= 2.280 id.= 1.508 dev= -0.772 sig.= 0.020
A      9 PRO CG  . - A      9 PRO CD  . mod.= 1.266 id.= 1.515 dev=  0.249 sig.= 0.012
A     10 GLY N   . - A     10 GLY CA  . mod.= 1.605 id.= 1.476 dev= -0.129 sig.= 0.010
A     10 GLY CA  . - A     10 GLY C   . mod.= 1.406 id.= 1.526 dev=  0.120 sig.= 0.010
A     10 GLY C   . - A     11 ALA N   . mod.= 1.497 id.= 1.337 dev= -0.160 sig.= 0.011
A     11 ALA N   . - A     11 ALA CA  . mod.= 2.006 id.= 1.453 dev= -0.553 sig.= 0.010
A     11 ALA CA  . - A     11 ALA CB  . mod.= 2.040 id.= 1.509 dev= -0.531 sig.= 0.014
A     11 ALA CA  . - A     11 ALA C   . mod.= 1.681 id.= 1.526 dev= -0.155 sig.= 0.010
A     11 ALA C   . - A     12 GLY N   . mod.= 0.878 id.= 1.337 dev=  0.459 sig.= 0.011
A     12 GLY N   . - A     12 GLY CA  . mod.= 2.001 id.= 1.453 dev= -0.548 sig.= 0.010
A     12 GLY CA  . - A     12 GLY C   . mod.= 1.778 id.= 1.526 dev= -0.252 sig.= 0.010
A     12 GLY C   . - A     12 GLY O   . mod.= 1.499 id.= 1.229 dev= -0.270 sig.= 0.012
A     13 LYS CA  . - A     13 LYS CB  . mod.= 1.107 id.= 1.532 dev=  0.425 sig.= 0.010
A     13 LYS CA  . - A     13 LYS C   . mod.= 1.886 id.= 1.526 dev= -0.360 sig.= 0.010
A     13 LYS CB  . - A     13 LYS CG  . mod.= 2.473 id.= 1.523 dev= -0.950 sig.= 0.012
A     13 LYS C   . - A     13 LYS O   . mod.= 0.904 id.= 1.229 dev=  0.325 sig.= 0.012
A     14 GLY CA  . - A     14 GLY C   . mod.= 1.689 id.= 1.526 dev= -0.163 sig.= 0.010
A     14 GLY C   . - A     14 GLY O   . mod.= 1.042 id.= 1.229 dev=  0.187 sig.= 0.012
A     14 GLY C   . - A     15 THR N   . mod.= 1.225 id.= 1.337 dev=  0.112 sig.= 0.011
A     15 THR N   . - A     15 THR CA  . mod.= 2.362 id.= 1.453 dev= -0.909 sig.= 0.010
A     15 THR CA  . - A     15 THR CB  . mod.= 1.414 id.= 1.534 dev=  0.120 sig.= 0.010
A     15 THR CB  . - A     15 THR OG1 . mod.= 1.540 id.= 1.428 dev= -0.112 sig.= 0.010
A     15 THR C   . - A     15 THR O   . mod.= 1.589 id.= 1.229 dev= -0.360 sig.= 0.012
A     16 GLN N   . - A     16 GLN CA  . mod.= 1.643 id.= 1.453 dev= -0.190 sig.= 0.010
A     16 GLN CA  . - A     16 GLN CB  . mod.= 1.089 id.= 1.530 dev=  0.441 sig.= 0.011
A     16 GLN CA  . - A     16 GLN C   . mod.= 1.939 id.= 1.526 dev= -0.413 sig.= 0.010
A     16 GLN CB  . - A     16 GLN CG  . mod.= 1.870 id.= 1.522 dev= -0.348 sig.= 0.013
A     16 GLN CG  . - A     16 GLN CD  . mod.= 1.201 id.= 1.509 dev=  0.308 sig.= 0.010
A     16 GLN CD  . - A     16 GLN OE1 . mod.= 1.546 id.= 1.229 dev= -0.317 sig.= 0.012
A     16 GLN CD  . - A     16 GLN NE2 . mod.= 1.696 id.= 1.323 dev= -0.373 sig.= 0.011
A     16 GLN C   . - A     17 ALA N   . mod.= 1.178 id.= 1.337 dev=  0.159 sig.= 0.011
A     17 ALA CA  . - A     17 ALA CB  . mod.= 2.578 id.= 1.509 dev= -1.069 sig.= 0.014
A     17 ALA CA  . - A     17 ALA C   . mod.= 1.918 id.= 1.526 dev= -0.392 sig.= 0.010
A     17 ALA C   . - A     18 GLN N   . mod.= 1.588 id.= 1.337 dev= -0.251 sig.= 0.011
A     18 GLN N   . - A     18 GLN CA  . mod.= 1.790 id.= 1.453 dev= -0.337 sig.= 0.010
A     18 GLN CA  . - A     18 GLN C   . mod.= 2.054 id.= 1.526 dev= -0.528 sig.= 0.010
A     18 GLN CB  . - A     18 GLN CG  . mod.= 1.183 id.= 1.522 dev=  0.339 sig.= 0.013
A     18 GLN CG  . - A     18 GLN CD  . mod.= 2.293 id.= 1.509 dev= -0.784 sig.= 0.010
A     18 GLN CD  . - A     18 GLN OE1 . mod.= 1.400 id.= 1.229 dev= -0.171 sig.= 0.012
A     18 GLN CD  . - A     18 GLN NE2 . mod.= 1.974 id.= 1.323 dev= -0.651 sig.= 0.011
A     18 GLN C   . - A     18 GLN O   . mod.= 0.565 id.= 1.229 dev=  0.664 sig.= 0.012
A     18 GLN C   . - A     19 PHE N   . mod.= 1.449 id.= 1.337 dev= -0.112 sig.= 0.011
A     19 PHE N   . - A     19 PHE CA  . mod.= 1.890 id.= 1.453 dev= -0.437 sig.= 0.010
A     19 PHE CA  . - A     19 PHE CB  . mod.= 0.522 id.= 1.531 dev=  1.009 sig.= 0.010
A     19 PHE CA  . - A     19 PHE C   . mod.= 1.864 id.= 1.533 dev= -0.331 sig.= 0.011
A     19 PHE CG  . - A     19 PHE CD1 . mod.= 2.209 id.= 1.385 dev= -0.824 sig.= 0.011
A     19 PHE CG  . - A     19 PHE CD2 . mod.= 0.954 id.= 1.385 dev=  0.431 sig.= 0.011
A     19 PHE CD1 . - A     19 PHE CE1 . mod.= 1.228 id.= 1.386 dev=  0.158 sig.= 0.010
A     19 PHE CZ  . - A     19 PHE CE2 . mod.= 0.997 id.= 1.376 dev=  0.379 sig.= 0.012
A     19 PHE CD2 . - A     19 PHE CE2 . mod.= 2.416 id.= 1.386 dev= -1.030 sig.= 0.010
A     19 PHE C   . - A     19 PHE O   . mod.= 0.532 id.= 1.247 dev=  0.715 sig.= 0.019
A     20 ILE N   . - A     20 ILE CA  . mod.= 1.691 id.= 1.494 dev= -0.197 sig.= 0.010
A     20 ILE CB  . - A     20 ILE CG1 . mod.= 1.753 id.= 1.531 dev= -0.222 sig.= 0.010
A     20 ILE CB  . - A     20 ILE CG2 . mod.= 1.798 id.= 1.521 dev= -0.277 sig.= 0.014
A     20 ILE CG1 . - A     20 ILE CD1 . mod.= 1.718 id.= 1.511 dev= -0.207 sig.= 0.020
A     20 ILE C   . - A     21 MET N   . mod.= 1.041 id.= 1.337 dev=  0.296 sig.= 0.011
A     21 MET N   . - A     21 MET CA  . mod.= 1.762 id.= 1.453 dev= -0.309 sig.= 0.010
A     21 MET CA  . - A     21 MET CB  . mod.= 1.702 id.= 1.532 dev= -0.170 sig.= 0.010
A     21 MET CA  . - A     21 MET C   . mod.= 1.359 id.= 1.533 dev=  0.174 sig.= 0.011
A     21 MET CB  . - A     21 MET CG  . mod.= 1.197 id.= 1.517 dev=  0.320 sig.= 0.020
A     21 MET CG  . - A     21 MET SD  . mod.= 2.325 id.= 1.811 dev= -0.514 sig.= 0.020
A     21 MET SD  . - A     21 MET CE  . mod.= 1.673 id.= 1.792 dev=  0.119 sig.= 0.010
A     22 GLU N   . - A     22 GLU CA  . mod.= 2.012 id.= 1.488 dev= -0.524 sig.= 0.011
A     22 GLU CA  . - A     22 GLU CB  . mod.= 2.500 id.= 1.530 dev= -0.970 sig.= 0.011
A     22 GLU CA  . - A     22 GLU C   . mod.= 0.966 id.= 1.526 dev=  0.560 sig.= 0.010
A     22 GLU CB  . - A     22 GLU CG  . mod.= 2.140 id.= 1.518 dev= -0.622 sig.= 0.015
A     22 GLU CG  . - A     22 GLU CD  . mod.= 1.693 id.= 1.519 dev= -0.174 sig.= 0.012
A     22 GLU CD  . - A     22 GLU OE1 . mod.= 1.463 id.= 1.247 dev= -0.216 sig.= 0.019
A     22 GLU C   . - A     22 GLU O   . mod.= 1.626 id.= 1.229 dev= -0.397 sig.= 0.012
A     22 GLU C   . - A     23 LYS N   . mod.= 1.670 id.= 1.337 dev= -0.333 sig.= 0.011
A     23 LYS N   . - A     23 LYS CA  . mod.= 1.273 id.= 1.453 dev=  0.180 sig.= 0.010
A     23 LYS CA  . - A     23 LYS CB  . mod.= 1.266 id.= 1.532 dev=  0.266 sig.= 0.010
A     23 LYS CA  . - A     23 LYS C   . mod.= 1.636 id.= 1.526 dev= -0.110 sig.= 0.010
A     23 LYS CB  . - A     23 LYS CG  . mod.= 2.111 id.= 1.523 dev= -0.588 sig.= 0.012
A     23 LYS CG  . - A     23 LYS CD  . mod.= 2.119 id.= 1.514 dev= -0.605 sig.= 0.020
A     23 LYS CD  . - A     23 LYS CE  . mod.= 1.895 id.= 1.514 dev= -0.381 sig.= 0.012
A     23 LYS CE  . - A     23 LYS NZ  . mod.= 1.343 id.= 1.482 dev=  0.139 sig.= 0.012
A     23 LYS C   . - A     23 LYS O   . mod.= 1.430 id.= 1.229 dev= -0.201 sig.= 0.012
A     23 LYS C   . - A     24 TYR N   . mod.= 1.115 id.= 1.337 dev=  0.222 sig.= 0.011
A     24 TYR N   . - A     24 TYR CA  . mod.= 2.031 id.= 1.453 dev= -0.578 sig.= 0.010
A     24 TYR CA  . - A     24 TYR CB  . mod.= 2.194 id.= 1.531 dev= -0.663 sig.= 0.010
A     24 TYR CA  . - A     24 TYR C   . mod.= 1.092 id.= 1.526 dev=  0.434 sig.= 0.010
A     24 TYR CB  . - A     24 TYR CG  . mod.= 0.748 id.= 1.508 dev=  0.760 sig.= 0.010
A     24 TYR CG  . - A     24 TYR CD1 . mod.= 1.615 id.= 1.385 dev= -0.230 sig.= 0.011
A     24 TYR CG  . - A     24 TYR CD2 . mod.= 2.519 id.= 1.385 dev= -1.134 sig.= 0.011
A     24 TYR CD1 . - A     24 TYR CE1 . mod.= 1.100 id.= 1.385 dev=  0.285 sig.= 0.010
A     24 TYR CE2 . - A     24 TYR CD2 . mod.= 1.061 id.= 1.385 dev=  0.324 sig.= 0.010
A     24 TYR C   . - A     24 TYR O   . mod.= 1.685 id.= 1.229 dev= -0.456 sig.= 0.012
A     25 GLY CA  . - A     25 GLY C   . mod.= 1.957 id.= 1.526 dev= -0.431 sig.= 0.010
A     25 GLY C   . - A     25 GLY O   . mod.= 1.447 id.= 1.229 dev= -0.218 sig.= 0.012
A     26 ILE N   . - A     26 ILE CA  . mod.= 1.326 id.= 1.453 dev=  0.127 sig.= 0.010
A     26 ILE CA  . - A     26 ILE C   . mod.= 2.108 id.= 1.526 dev= -0.582 sig.= 0.010
A     26 ILE CB  . - A     26 ILE CG1 . mod.= 1.751 id.= 1.531 dev= -0.220 sig.= 0.010
A     26 ILE CB  . - A     26 ILE CG2 . mod.= 1.805 id.= 1.521 dev= -0.284 sig.= 0.014
A     26 ILE CG1 . - A     26 ILE CD1 . mod.= 0.769 id.= 1.511 dev=  0.742 sig.= 0.020
A     26 ILE C   . - A     27 PRO N   . mod.= 1.108 id.= 1.352 dev=  0.244 sig.= 0.010
A     27 PRO N   . - A     27 PRO CA  . mod.= 2.045 id.= 1.464 dev= -0.581 sig.= 0.010
A     27 PRO N   . - A     27 PRO CD  . mod.= 1.872 id.= 1.473 dev= -0.399 sig.= 0.011
A     27 PRO CA  . - A     27 PRO CB  . mod.= 2.210 id.= 1.534 dev= -0.676 sig.= 0.013
A     27 PRO CA  . - A     27 PRO C   . mod.= 2.001 id.= 1.526 dev= -0.475 sig.= 0.010
A     27 PRO CB  . - A     27 PRO CG  . mod.= 1.225 id.= 1.508 dev=  0.283 sig.= 0.020
A     27 PRO C   . - A     27 PRO O   . mod.= 2.159 id.= 1.229 dev= -0.930 sig.= 0.012
A     27 PRO C   . - A     28 GLN N   . mod.= 0.567 id.= 1.337 dev=  0.770 sig.= 0.011
A     28 GLN CA  . - A     28 GLN CB  . mod.= 2.199 id.= 1.530 dev= -0.669 sig.= 0.011
A     28 GLN CA  . - A     28 GLN C   . mod.= 2.319 id.= 1.526 dev= -0.793 sig.= 0.010
A     28 GLN CB  . - A     28 GLN CG  . mod.= 1.892 id.= 1.522 dev= -0.370 sig.= 0.013
A     28 GLN CG  . - A     28 GLN CD  . mod.= 1.705 id.= 1.509 dev= -0.196 sig.= 0.010
A     28 GLN CD  . - A     28 GLN OE1 . mod.= 1.789 id.= 1.229 dev= -0.560 sig.= 0.012
A     28 GLN CD  . - A     28 GLN NE2 . mod.= 1.496 id.= 1.323 dev= -0.173 sig.= 0.011
A     28 GLN C   . - A     28 GLN O   . mod.= 1.440 id.= 1.229 dev= -0.211 sig.= 0.012
A     28 GLN C   . - A     29 ILE N   . mod.= 1.491 id.= 1.337 dev= -0.154 sig.= 0.011
A     29 ILE N   . - A     29 ILE CA  . mod.= 1.827 id.= 1.453 dev= -0.374 sig.= 0.010
A     29 ILE CA  . - A     29 ILE CB  . mod.= 1.988 id.= 1.542 dev= -0.446 sig.= 0.011
A     29 ILE CB  . - A     29 ILE CG2 . mod.= 1.859 id.= 1.521 dev= -0.338 sig.= 0.014
A     29 ILE CG1 . - A     29 ILE CD1 . mod.= 1.303 id.= 1.511 dev=  0.208 sig.= 0.020
A     29 ILE C   . - A     30 SER N   . mod.= 1.175 id.= 1.337 dev=  0.162 sig.= 0.011
A     30 SER N   . - A     30 SER CA  . mod.= 1.949 id.= 1.453 dev= -0.496 sig.= 0.010
A     30 SER CA  . - A     30 SER C   . mod.= 1.717 id.= 1.526 dev= -0.191 sig.= 0.010
A     30 SER CB  . - A     30 SER OG  . mod.= 1.244 id.= 1.420 dev=  0.176 sig.= 0.014
A     30 SER C   . - A     30 SER O   . mod.= 1.016 id.= 1.229 dev=  0.213 sig.= 0.012
A     30 SER C   . - A     31 THR N   . mod.= 1.625 id.= 1.337 dev= -0.288 sig.= 0.011
A     31 THR N   . - A     31 THR CA  . mod.= 1.150 id.= 1.453 dev=  0.303 sig.= 0.010
A     31 THR CA  . - A     31 THR CB  . mod.= 1.411 id.= 1.534 dev=  0.123 sig.= 0.010
A     31 THR CA  . - A     31 THR C   . mod.= 1.665 id.= 1.533 dev= -0.132 sig.= 0.011
A     31 THR CB  . - A     31 THR CG2 . mod.= 2.025 id.= 1.513 dev= -0.512 sig.= 0.010
A     32 GLY N   . - A     32 GLY CA  . mod.= 1.686 id.= 1.476 dev= -0.210 sig.= 0.010
A     32 GLY CA  . - A     32 GLY C   . mod.= 1.300 id.= 1.519 dev=  0.219 sig.= 0.012
A     32 GLY C   . - A     32 GLY O   . mod.= 0.769 id.= 1.247 dev=  0.478 sig.= 0.019
A     33 ASP CA  . - A     33 ASP CB  . mod.= 0.796 id.= 1.531 dev=  0.735 sig.= 0.011
A     33 ASP CB  . - A     33 ASP CG  . mod.= 2.123 id.= 1.519 dev= -0.604 sig.= 0.012
A     33 ASP CG  . - A     33 ASP OD1 . mod.= 1.719 id.= 1.247 dev= -0.472 sig.= 0.019
A     33 ASP CG  . - A     33 ASP OD2 . mod.= 0.637 id.= 1.247 dev=  0.610 sig.= 0.019
A     33 ASP C   . - A     33 ASP O   . mod.= 1.457 id.= 1.229 dev= -0.228 sig.= 0.012
A     33 ASP C   . - A     34 MET N   . mod.= 1.191 id.= 1.337 dev=  0.146 sig.= 0.011
A     34 MET N   . - A     34 MET CA  . mod.= 1.647 id.= 1.453 dev= -0.194 sig.= 0.010
A     34 MET CA  . - A     34 MET CB  . mod.= 1.104 id.= 1.532 dev=  0.428 sig.= 0.010
A     34 MET CA  . - A     34 MET C   . mod.= 2.215 id.= 1.533 dev= -0.682 sig.= 0.011
A     34 MET CB  . - A     34 MET CG  . mod.= 1.278 id.= 1.517 dev=  0.239 sig.= 0.020
A     34 MET CG  . - A     34 MET SD  . mod.= 2.275 id.= 1.811 dev= -0.464 sig.= 0.020
A     34 MET SD  . - A     34 MET CE  . mod.= 1.974 id.= 1.792 dev= -0.182 sig.= 0.010
A     34 MET C   . - A     34 MET O   . mod.= 1.560 id.= 1.247 dev= -0.313 sig.= 0.019
A     35 LEU N   . - A     35 LEU CA  . mod.= 1.873 id.= 1.488 dev= -0.385 sig.= 0.011
A     35 LEU CA  . - A     35 LEU CB  . mod.= 1.176 id.= 1.532 dev=  0.356 sig.= 0.010
A     35 LEU CA  . - A     35 LEU C   . mod.= 1.881 id.= 1.526 dev= -0.355 sig.= 0.010
A     35 LEU CB  . - A     35 LEU CG  . mod.= 2.367 id.= 1.528 dev= -0.839 sig.= 0.011
A     35 LEU CG  . - A     35 LEU CD2 . mod.= 1.758 id.= 1.521 dev= -0.237 sig.= 0.015
A     36 ARG N   . - A     36 ARG CA  . mod.= 1.055 id.= 1.453 dev=  0.398 sig.= 0.010
A     36 ARG CB  . - A     36 ARG CG  . mod.= 1.840 id.= 1.522 dev= -0.318 sig.= 0.010
A     36 ARG CG  . - A     36 ARG CD  . mod.= 1.260 id.= 1.517 dev=  0.257 sig.= 0.015
A     36 ARG CD  . - A     36 ARG NE  . mod.= 2.180 id.= 1.456 dev= -0.724 sig.= 0.014
A     36 ARG CZ  . - A     36 ARG NH2 . mod.= 0.918 id.= 1.321 dev=  0.403 sig.= 0.011
A     36 ARG C   . - A     36 ARG O   . mod.= 0.965 id.= 1.247 dev=  0.282 sig.= 0.019
A     37 ALA N   . - A     37 ALA CA  . mod.= 1.655 id.= 1.482 dev= -0.173 sig.= 0.010
A     37 ALA CA  . - A     37 ALA CB  . mod.= 2.151 id.= 1.509 dev= -0.642 sig.= 0.014
A     37 ALA CA  . - A     37 ALA C   . mod.= 1.782 id.= 1.526 dev= -0.256 sig.= 0.010
A     37 ALA C   . - A     37 ALA O   . mod.= 1.381 id.= 1.229 dev= -0.152 sig.= 0.012
A     37 ALA C   . - A     38 ALA N   . mod.= 0.956 id.= 1.337 dev=  0.381 sig.= 0.011
A     38 ALA CA  . - A     38 ALA CB  . mod.= 1.888 id.= 1.509 dev= -0.379 sig.= 0.014
A     38 ALA CA  . - A     38 ALA C   . mod.= 1.257 id.= 1.533 dev=  0.276 sig.= 0.011
A     38 ALA C   . - A     38 ALA O   . mod.= 1.815 id.= 1.247 dev= -0.568 sig.= 0.019
A     39 VAL CA  . - A     39 VAL CB  . mod.= 0.840 id.= 1.541 dev=  0.701 sig.= 0.010
A     39 VAL CB  . - A     39 VAL CG1 . mod.= 1.287 id.= 1.521 dev=  0.234 sig.= 0.014
A     40 LYS N   . - A     40 LYS CA  . mod.= 1.010 id.= 1.488 dev=  0.478 sig.= 0.011
A     40 LYS CA  . - A     40 LYS CB  . mod.= 1.778 id.= 1.532 dev= -0.246 sig.= 0.010
A     40 LYS CA  . - A     40 LYS C   . mod.= 1.857 id.= 1.526 dev= -0.331 sig.= 0.010
A     40 LYS CB  . - A     40 LYS CG  . mod.= 2.120 id.= 1.523 dev= -0.597 sig.= 0.012
A     40 LYS CD  . - A     40 LYS CE  . mod.= 1.755 id.= 1.514 dev= -0.241 sig.= 0.012
A     40 LYS CE  . - A     40 LYS NZ  . mod.= 1.347 id.= 1.482 dev=  0.135 sig.= 0.012
A     40 LYS C   . - A     40 LYS O   . mod.= 1.068 id.= 1.229 dev=  0.161 sig.= 0.012
A     40 LYS C   . - A     41 SER N   . mod.= 1.087 id.= 1.337 dev=  0.250 sig.= 0.011
A     41 SER N   . - A     41 SER CA  . mod.= 2.083 id.= 1.453 dev= -0.630 sig.= 0.010
A     41 SER CA  . - A     41 SER CB  . mod.= 1.220 id.= 1.507 dev=  0.287 sig.= 0.018
A     41 SER CA  . - A     41 SER C   . mod.= 1.220 id.= 1.526 dev=  0.306 sig.= 0.010
A     41 SER C   . - A     41 SER O   . mod.= 0.909 id.= 1.229 dev=  0.320 sig.= 0.012
A     42 GLY N   . - A     42 GLY CA  . mod.= 1.557 id.= 1.453 dev= -0.104 sig.= 0.010
A     42 GLY CA  . - A     42 GLY C   . mod.= 1.311 id.= 1.526 dev=  0.215 sig.= 0.010
A     42 GLY C   . - A     42 GLY O   . mod.= 1.412 id.= 1.229 dev= -0.183 sig.= 0.012
A     42 GLY C   . - A     43 SER N   . mod.= 1.707 id.= 1.337 dev= -0.370 sig.= 0.011
A     43 SER N   . - A     43 SER CA  . mod.= 1.940 id.= 1.453 dev= -0.487 sig.= 0.010
A     43 SER CA  . - A     43 SER CB  . mod.= 1.813 id.= 1.507 dev= -0.306 sig.= 0.018
A     43 SER CA  . - A     43 SER C   . mod.= 2.131 id.= 1.526 dev= -0.605 sig.= 0.010
A     43 SER CB  . - A     43 SER OG  . mod.= 1.057 id.= 1.420 dev=  0.363 sig.= 0.014
A     43 SER C   . - A     43 SER O   . mod.= 1.691 id.= 1.229 dev= -0.462 sig.= 0.012
A     43 SER C   . - A     44 GLU N   . mod.= 1.450 id.= 1.337 dev= -0.113 sig.= 0.011
A     44 GLU N   . - A     44 GLU CA  . mod.= 1.914 id.= 1.453 dev= -0.461 sig.= 0.010
A     44 GLU CA  . - A     44 GLU CB  . mod.= 1.856 id.= 1.530 dev= -0.326 sig.= 0.011
A     44 GLU CA  . - A     44 GLU C   . mod.= 1.082 id.= 1.526 dev=  0.444 sig.= 0.010
A     44 GLU CD  . - A     44 GLU OE1 . mod.= 1.673 id.= 1.247 dev= -0.426 sig.= 0.019
A     44 GLU C   . - A     45 LEU N   . mod.= 1.527 id.= 1.337 dev= -0.190 sig.= 0.011
A     45 LEU N   . - A     45 LEU CA  . mod.= 1.719 id.= 1.453 dev= -0.266 sig.= 0.010
A     45 LEU CA  . - A     45 LEU CB  . mod.= 1.861 id.= 1.532 dev= -0.329 sig.= 0.010
A     45 LEU CA  . - A     45 LEU C   . mod.= 1.963 id.= 1.533 dev= -0.430 sig.= 0.011
A     45 LEU CB  . - A     45 LEU CG  . mod.= 1.337 id.= 1.528 dev=  0.191 sig.= 0.011
A     45 LEU CG  . - A     45 LEU CD1 . mod.= 1.159 id.= 1.521 dev=  0.362 sig.= 0.015
A     45 LEU CG  . - A     45 LEU CD2 . mod.= 2.299 id.= 1.521 dev= -0.778 sig.= 0.015
A     45 LEU C   . - A     45 LEU O   . mod.= 0.865 id.= 1.247 dev=  0.382 sig.= 0.019
A     46 GLY N   . - A     46 GLY CA  . mod.= 0.698 id.= 1.476 dev=  0.778 sig.= 0.010
A     46 GLY CA  . - A     46 GLY C   . mod.= 1.886 id.= 1.526 dev= -0.360 sig.= 0.010
A     46 GLY C   . - A     46 GLY O   . mod.= 1.403 id.= 1.229 dev= -0.174 sig.= 0.012
A     46 GLY C   . - A     47 LYS N   . mod.= 1.460 id.= 1.337 dev= -0.123 sig.= 0.011
A     47 LYS CA  . - A     47 LYS CB  . mod.= 1.339 id.= 1.532 dev=  0.193 sig.= 0.010
A     47 LYS CA  . - A     47 LYS C   . mod.= 1.843 id.= 1.533 dev= -0.310 sig.= 0.011
A     47 LYS CB  . - A     47 LYS CG  . mod.= 2.176 id.= 1.523 dev= -0.653 sig.= 0.012
A     47 LYS CG  . - A     47 LYS CD  . mod.= 1.308 id.= 1.514 dev=  0.206 sig.= 0.020
A     47 LYS CD  . - A     47 LYS CE  . mod.= 1.121 id.= 1.514 dev=  0.393 sig.= 0.012
A     47 LYS CE  . - A     47 LYS NZ  . mod.= 1.730 id.= 1.482 dev= -0.248 sig.= 0.012
A     48 GLN CA  . - A     48 GLN CB  . mod.= 1.740 id.= 1.530 dev= -0.210 sig.= 0.011
A     48 GLN CA  . - A     48 GLN C   . mod.= 1.199 id.= 1.533 dev=  0.334 sig.= 0.011
A     48 GLN CB  . - A     48 GLN CG  . mod.= 1.057 id.= 1.522 dev=  0.465 sig.= 0.013
A     48 GLN CG  . - A     48 GLN CD  . mod.= 1.933 id.= 1.509 dev= -0.424 sig.= 0.010
A     48 GLN CD  . - A     48 GLN OE1 . mod.= 1.100 id.= 1.229 dev=  0.129 sig.= 0.012
A     48 GLN CD  . - A     48 GLN NE2 . mod.= 1.506 id.= 1.323 dev= -0.183 sig.= 0.011
A     48 GLN C   . - A     48 GLN O   . mod.= 0.558 id.= 1.247 dev=  0.689 sig.= 0.019
A     49 ALA N   . - A     49 ALA CA  . mod.= 1.715 id.= 1.482 dev= -0.233 sig.= 0.010
A     49 ALA CA  . - A     49 ALA CB  . mod.= 0.856 id.= 1.509 dev=  0.653 sig.= 0.014
A     49 ALA CA  . - A     49 ALA C   . mod.= 1.890 id.= 1.526 dev= -0.364 sig.= 0.010
A     49 ALA C   . - A     50 LYS N   . mod.= 1.583 id.= 1.337 dev= -0.246 sig.= 0.011
A     50 LYS N   . - A     50 LYS CA  . mod.= 2.060 id.= 1.453 dev= -0.607 sig.= 0.010
A     50 LYS CA  . - A     50 LYS CB  . mod.= 0.963 id.= 1.532 dev=  0.569 sig.= 0.010
A     50 LYS CA  . - A     50 LYS C   . mod.= 2.122 id.= 1.526 dev= -0.596 sig.= 0.010
A     50 LYS CG  . - A     50 LYS CD  . mod.= 2.371 id.= 1.514 dev= -0.857 sig.= 0.020
A     50 LYS CE  . - A     50 LYS NZ  . mod.= 1.769 id.= 1.482 dev= -0.287 sig.= 0.012
A     50 LYS C   . - A     50 LYS O   . mod.= 1.424 id.= 1.229 dev= -0.195 sig.= 0.012
A     51 ASP N   . - A     51 ASP CA  . mod.= 1.029 id.= 1.453 dev=  0.424 sig.= 0.010
A     51 ASP CA  . - A     51 ASP C   . mod.= 1.936 id.= 1.526 dev= -0.410 sig.= 0.010
A     51 ASP CB  . - A     51 ASP CG  . mod.= 1.778 id.= 1.519 dev= -0.259 sig.= 0.012
A     51 ASP CG  . - A     51 ASP OD2 . mod.= 1.668 id.= 1.247 dev= -0.421 sig.= 0.019
A     51 ASP C   . - A     51 ASP O   . mod.= 0.756 id.= 1.229 dev=  0.473 sig.= 0.012
A     52 ILE N   . - A     52 ILE CA  . mod.= 1.658 id.= 1.453 dev= -0.205 sig.= 0.010
A     52 ILE CA  . - A     52 ILE CB  . mod.= 1.311 id.= 1.542 dev=  0.231 sig.= 0.011
A     52 ILE CA  . - A     52 ILE C   . mod.= 1.308 id.= 1.526 dev=  0.218 sig.= 0.010
A     52 ILE CB  . - A     52 ILE CG1 . mod.= 2.375 id.= 1.531 dev= -0.844 sig.= 0.010
A     52 ILE C   . - A     52 ILE O   . mod.= 0.881 id.= 1.229 dev=  0.348 sig.= 0.012
A     52 ILE C   . - A     53 MET N   . mod.= 0.925 id.= 1.337 dev=  0.412 sig.= 0.011
A     53 MET N   . - A     53 MET CA  . mod.= 2.153 id.= 1.453 dev= -0.700 sig.= 0.010
A     53 MET CA  . - A     53 MET C   . mod.= 1.923 id.= 1.526 dev= -0.397 sig.= 0.010
A     53 MET CB  . - A     53 MET CG  . mod.= 1.725 id.= 1.517 dev= -0.208 sig.= 0.020
A     53 MET SD  . - A     53 MET CE  . mod.= 1.382 id.= 1.792 dev=  0.410 sig.= 0.010
A     54 ASP N   . - A     54 ASP CA  . mod.= 1.941 id.= 1.453 dev= -0.488 sig.= 0.010
A     54 ASP CA  . - A     54 ASP CB  . mod.= 1.854 id.= 1.531 dev= -0.323 sig.= 0.011
A     54 ASP CA  . - A     54 ASP C   . mod.= 2.094 id.= 1.526 dev= -0.568 sig.= 0.010
A     54 ASP CB  . - A     54 ASP CG  . mod.= 1.087 id.= 1.519 dev=  0.432 sig.= 0.012
A     54 ASP CG  . - A     54 ASP OD1 . mod.= 1.536 id.= 1.247 dev= -0.289 sig.= 0.019
A     54 ASP C   . - A     54 ASP O   . mod.= 1.680 id.= 1.229 dev= -0.451 sig.= 0.012
A     54 ASP C   . - A     55 ALA N   . mod.= 1.161 id.= 1.337 dev=  0.176 sig.= 0.011
A     55 ALA N   . - A     55 ALA CA  . mod.= 1.184 id.= 1.453 dev=  0.269 sig.= 0.010
A     55 ALA CA  . - A     55 ALA CB  . mod.= 2.197 id.= 1.509 dev= -0.688 sig.= 0.014
A     55 ALA CA  . - A     55 ALA C   . mod.= 1.741 id.= 1.533 dev= -0.208 sig.= 0.011
A     55 ALA C   . - A     55 ALA O   . mod.= 0.888 id.= 1.247 dev=  0.359 sig.= 0.019
A     56 GLY N   . - A     56 GLY CA  . mod.= 2.158 id.= 1.476 dev= -0.682 sig.= 0.010
A     56 GLY CA  . - A     56 GLY C   . mod.= 1.219 id.= 1.519 dev=  0.300 sig.= 0.012
A     57 LYS CA  . - A     57 LYS CB  . mod.= 1.766 id.= 1.532 dev= -0.234 sig.= 0.010
A     57 LYS CA  . - A     57 LYS C   . mod.= 1.194 id.= 1.533 dev=  0.339 sig.= 0.011
A     57 LYS CB  . - A     57 LYS CG  . mod.= 1.720 id.= 1.523 dev= -0.197 sig.= 0.012
A     57 LYS CG  . - A     57 LYS CD  . mod.= 1.191 id.= 1.514 dev=  0.323 sig.= 0.020
A     57 LYS CD  . - A     57 LYS CE  . mod.= 1.839 id.= 1.514 dev= -0.325 sig.= 0.012
A     57 LYS CE  . - A     57 LYS NZ  . mod.= 1.174 id.= 1.482 dev=  0.308 sig.= 0.012
A     57 LYS C   . - A     57 LYS O   . mod.= 0.713 id.= 1.247 dev=  0.534 sig.= 0.019
A     58 LEU N   . - A     58 LEU CA  . mod.= 1.216 id.= 1.488 dev=  0.272 sig.= 0.011
A     58 LEU CA  . - A     58 LEU C   . mod.= 2.013 id.= 1.526 dev= -0.487 sig.= 0.010
A     58 LEU CB  . - A     58 LEU CG  . mod.= 1.896 id.= 1.528 dev= -0.368 sig.= 0.011
A     58 LEU CG  . - A     58 LEU CD1 . mod.= 2.236 id.= 1.521 dev= -0.715 sig.= 0.015
A     58 LEU CG  . - A     58 LEU CD2 . mod.= 1.872 id.= 1.521 dev= -0.351 sig.= 0.015
A     58 LEU C   . - A     58 LEU O   . mod.= 1.964 id.= 1.229 dev= -0.735 sig.= 0.012
A     58 LEU C   . - A     59 VAL N   . mod.= 1.193 id.= 1.337 dev=  0.144 sig.= 0.011
A     59 VAL N   . - A     59 VAL CA  . mod.= 1.575 id.= 1.453 dev= -0.122 sig.= 0.010
A     59 VAL CA  . - A     59 VAL CB  . mod.= 1.874 id.= 1.541 dev= -0.333 sig.= 0.010
A     59 VAL CA  . - A     59 VAL C   . mod.= 0.796 id.= 1.526 dev=  0.730 sig.= 0.010
A     59 VAL CB  . - A     59 VAL CG1 . mod.= 1.161 id.= 1.521 dev=  0.360 sig.= 0.014
A     59 VAL C   . - A     59 VAL O   . mod.= 1.406 id.= 1.229 dev= -0.177 sig.= 0.012
A     60 THR N   . - A     60 THR CA  . mod.= 1.945 id.= 1.453 dev= -0.492 sig.= 0.010
A     60 THR CA  . - A     60 THR CB  . mod.= 1.725 id.= 1.534 dev= -0.191 sig.= 0.010
A     60 THR CA  . - A     60 THR C   . mod.= 1.962 id.= 1.526 dev= -0.436 sig.= 0.010
A     60 THR CB  . - A     60 THR OG1 . mod.= 1.672 id.= 1.428 dev= -0.244 sig.= 0.010
A     60 THR CB  . - A     60 THR CG2 . mod.= 1.346 id.= 1.513 dev=  0.167 sig.= 0.010
A     60 THR C   . - A     60 THR O   . mod.= 1.380 id.= 1.229 dev= -0.151 sig.= 0.012
A     61 ASP N   . - A     61 ASP CA  . mod.= 1.688 id.= 1.453 dev= -0.235 sig.= 0.010
A     61 ASP CA  . - A     61 ASP CB  . mod.= 2.135 id.= 1.531 dev= -0.604 sig.= 0.011
A     61 ASP CA  . - A     61 ASP C   . mod.= 1.073 id.= 1.526 dev=  0.453 sig.= 0.010
A     61 ASP CB  . - A     61 ASP CG  . mod.= 1.206 id.= 1.519 dev=  0.313 sig.= 0.012
A     61 ASP CG  . - A     61 ASP OD1 . mod.= 1.578 id.= 1.247 dev= -0.331 sig.= 0.019
A     61 ASP CG  . - A     61 ASP OD2 . mod.= 1.487 id.= 1.247 dev= -0.240 sig.= 0.019
A     61 ASP C   . - A     61 ASP O   . mod.= 1.483 id.= 1.229 dev= -0.254 sig.= 0.012
A     61 ASP C   . - A     62 GLU N   . mod.= 1.202 id.= 1.337 dev=  0.135 sig.= 0.011
A     62 GLU N   . - A     62 GLU CA  . mod.= 2.404 id.= 1.453 dev= -0.951 sig.= 0.010
A     62 GLU CA  . - A     62 GLU CB  . mod.= 1.265 id.= 1.530 dev=  0.265 sig.= 0.011
A     62 GLU CA  . - A     62 GLU C   . mod.= 1.680 id.= 1.526 dev= -0.154 sig.= 0.010
A     62 GLU CB  . - A     62 GLU CG  . mod.= 2.259 id.= 1.518 dev= -0.741 sig.= 0.015
A     62 GLU CG  . - A     62 GLU CD  . mod.= 1.755 id.= 1.519 dev= -0.236 sig.= 0.012
A     62 GLU CD  . - A     62 GLU OE2 . mod.= 1.633 id.= 1.247 dev= -0.386 sig.= 0.019
A     62 GLU C   . - A     62 GLU O   . mod.= 1.636 id.= 1.229 dev= -0.407 sig.= 0.012
A     62 GLU C   . - A     63 LEU N   . mod.= 0.453 id.= 1.337 dev=  0.884 sig.= 0.011
A     63 LEU N   . - A     63 LEU CA  . mod.= 1.790 id.= 1.453 dev= -0.337 sig.= 0.010
A     63 LEU CA  . - A     63 LEU CB  . mod.= 2.020 id.= 1.532 dev= -0.488 sig.= 0.010
A     63 LEU CA  . - A     63 LEU C   . mod.= 1.770 id.= 1.526 dev= -0.244 sig.= 0.010
A     63 LEU CB  . - A     63 LEU CG  . mod.= 0.819 id.= 1.528 dev=  0.709 sig.= 0.011
A     63 LEU CG  . - A     63 LEU CD1 . mod.= 1.746 id.= 1.521 dev= -0.225 sig.= 0.015
A     63 LEU CG  . - A     63 LEU CD2 . mod.= 1.943 id.= 1.521 dev= -0.422 sig.= 0.015
A     63 LEU C   . - A     63 LEU O   . mod.= 1.523 id.= 1.229 dev= -0.294 sig.= 0.012
A     63 LEU C   . - A     64 VAL N   . mod.= 1.571 id.= 1.337 dev= -0.234 sig.= 0.011
A     64 VAL N   . - A     64 VAL CA  . mod.= 2.034 id.= 1.453 dev= -0.581 sig.= 0.010
A     64 VAL CA  . - A     64 VAL CB  . mod.= 2.624 id.= 1.541 dev= -1.083 sig.= 0.010
A     64 VAL CA  . - A     64 VAL C   . mod.= 1.246 id.= 1.526 dev=  0.280 sig.= 0.010
A     64 VAL CB  . - A     64 VAL CG1 . mod.= 0.742 id.= 1.521 dev=  0.779 sig.= 0.014
A     64 VAL CB  . - A     64 VAL CG2 . mod.= 1.239 id.= 1.521 dev=  0.282 sig.= 0.014
A     64 VAL C   . - A     64 VAL O   . mod.= 1.503 id.= 1.229 dev= -0.274 sig.= 0.012
A     64 VAL C   . - A     65 ILE N   . mod.= 1.158 id.= 1.337 dev=  0.179 sig.= 0.011
A     65 ILE N   . - A     65 ILE CA  . mod.= 1.985 id.= 1.453 dev= -0.532 sig.= 0.010
A     65 ILE CA  . - A     65 ILE C   . mod.= 2.213 id.= 1.526 dev= -0.687 sig.= 0.010
A     65 ILE CB  . - A     65 ILE CG1 . mod.= 2.327 id.= 1.531 dev= -0.796 sig.= 0.010
A     65 ILE CB  . - A     65 ILE CG2 . mod.= 1.672 id.= 1.521 dev= -0.151 sig.= 0.014
A     65 ILE CG1 . - A     65 ILE CD1 . mod.= 1.248 id.= 1.511 dev=  0.263 sig.= 0.020
A     65 ILE C   . - A     65 ILE O   . mod.= 0.770 id.= 1.229 dev=  0.459 sig.= 0.012
A     65 ILE C   . - A     66 ALA N   . mod.= 1.504 id.= 1.337 dev= -0.167 sig.= 0.011
A     66 ALA N   . - A     66 ALA CA  . mod.= 1.659 id.= 1.453 dev= -0.206 sig.= 0.010
A     67 LEU CA  . - A     67 LEU CB  . mod.= 1.272 id.= 1.532 dev=  0.260 sig.= 0.010
A     67 LEU CB  . - A     67 LEU CG  . mod.= 2.013 id.= 1.528 dev= -0.485 sig.= 0.011
A     67 LEU CG  . - A     67 LEU CD1 . mod.= 1.926 id.= 1.521 dev= -0.405 sig.= 0.015
A     67 LEU C   . - A     67 LEU O   . mod.= 0.763 id.= 1.247 dev=  0.484 sig.= 0.019
A     68 VAL N   . - A     68 VAL CA  . mod.= 1.155 id.= 1.494 dev=  0.339 sig.= 0.010
A     68 VAL CA  . - A     68 VAL CB  . mod.= 1.978 id.= 1.541 dev= -0.437 sig.= 0.010
A     68 VAL CA  . - A     68 VAL C   . mod.= 1.712 id.= 1.526 dev= -0.186 sig.= 0.010
A     68 VAL CB  . - A     68 VAL CG1 . mod.= 0.962 id.= 1.521 dev=  0.559 sig.= 0.014
A     68 VAL CB  . - A     68 VAL CG2 . mod.= 1.858 id.= 1.521 dev= -0.337 sig.= 0.014
A     68 VAL C   . - A     68 VAL O   . mod.= 0.635 id.= 1.229 dev=  0.594 sig.= 0.012
A     68 VAL C   . - A     69 LYS N   . mod.= 1.661 id.= 1.337 dev= -0.324 sig.= 0.011
A     69 LYS N   . - A     69 LYS CA  . mod.= 1.631 id.= 1.453 dev= -0.178 sig.= 0.010
A     69 LYS CA  . - A     69 LYS C   . mod.= 2.294 id.= 1.533 dev= -0.761 sig.= 0.011
A     69 LYS CB  . - A     69 LYS CG  . mod.= 0.825 id.= 1.523 dev=  0.698 sig.= 0.012
A     69 LYS CD  . - A     69 LYS CE  . mod.= 2.150 id.= 1.514 dev= -0.636 sig.= 0.012
A     69 LYS CE  . - A     69 LYS NZ  . mod.= 1.106 id.= 1.482 dev=  0.376 sig.= 0.012
A     69 LYS C   . - A     69 LYS O   . mod.= 0.785 id.= 1.247 dev=  0.462 sig.= 0.019
A     70 GLU N   . - A     70 GLU CA  . mod.= 1.614 id.= 1.488 dev= -0.126 sig.= 0.011
A     70 GLU CA  . - A     70 GLU CB  . mod.= 2.293 id.= 1.530 dev= -0.763 sig.= 0.011
A     70 GLU CA  . - A     70 GLU C   . mod.= 1.261 id.= 1.533 dev=  0.272 sig.= 0.011
A     70 GLU CG  . - A     70 GLU CD  . mod.= 0.343 id.= 1.519 dev=  1.176 sig.= 0.012
A     70 GLU CD  . - A     70 GLU OE1 . mod.= 1.555 id.= 1.247 dev= -0.308 sig.= 0.019
A     70 GLU CD  . - A     70 GLU OE2 . mod.= 2.004 id.= 1.247 dev= -0.757 sig.= 0.019
A     70 GLU C   . - A     70 GLU O   . mod.= 0.955 id.= 1.247 dev=  0.292 sig.= 0.019
A     71 ARG CA  . - A     71 ARG CB  . mod.= 1.834 id.= 1.532 dev= -0.302 sig.= 0.010
A     71 ARG CA  . - A     71 ARG C   . mod.= 1.416 id.= 1.526 dev=  0.110 sig.= 0.010
A     71 ARG CG  . - A     71 ARG CD  . mod.= 0.608 id.= 1.517 dev=  0.909 sig.= 0.015
A     71 ARG CD  . - A     71 ARG NE  . mod.= 1.924 id.= 1.456 dev= -0.468 sig.= 0.014
A     71 ARG CZ  . - A     71 ARG NH1 . mod.= 2.252 id.= 1.322 dev= -0.930 sig.= 0.010
A     71 ARG CZ  . - A     71 ARG NH2 . mod.= 1.630 id.= 1.321 dev= -0.309 sig.= 0.011
A     71 ARG C   . - A     71 ARG O   . mod.= 1.008 id.= 1.229 dev=  0.221 sig.= 0.012
A     72 ILE N   . - A     72 ILE CA  . mod.= 2.437 id.= 1.453 dev= -0.984 sig.= 0.010
A     72 ILE CA  . - A     72 ILE C   . mod.= 1.867 id.= 1.526 dev= -0.341 sig.= 0.010
A     72 ILE CB  . - A     72 ILE CG1 . mod.= 0.907 id.= 1.531 dev=  0.624 sig.= 0.010
A     72 ILE CB  . - A     72 ILE CG2 . mod.= 0.915 id.= 1.521 dev=  0.606 sig.= 0.014
A     72 ILE CG1 . - A     72 ILE CD1 . mod.= 2.106 id.= 1.511 dev= -0.595 sig.= 0.020
A     72 ILE C   . - A     72 ILE O   . mod.= 1.937 id.= 1.229 dev= -0.708 sig.= 0.012
A     72 ILE C   . - A     73 ALA N   . mod.= 1.209 id.= 1.337 dev=  0.128 sig.= 0.011
A     73 ALA N   . - A     73 ALA CA  . mod.= 1.923 id.= 1.453 dev= -0.470 sig.= 0.010
A     73 ALA CA  . - A     73 ALA CB  . mod.= 1.660 id.= 1.509 dev= -0.151 sig.= 0.014
A     73 ALA CA  . - A     73 ALA C   . mod.= 1.070 id.= 1.533 dev=  0.463 sig.= 0.011
A     74 GLN N   . - A     74 GLN CA  . mod.= 1.623 id.= 1.488 dev= -0.135 sig.= 0.011
A     74 GLN CA  . - A     74 GLN CB  . mod.= 1.081 id.= 1.530 dev=  0.449 sig.= 0.011
A     74 GLN CA  . - A     74 GLN C   . mod.= 1.870 id.= 1.533 dev= -0.337 sig.= 0.011
A     74 GLN CB  . - A     74 GLN CG  . mod.= 2.494 id.= 1.522 dev= -0.972 sig.= 0.013
A     74 GLN CG  . - A     74 GLN CD  . mod.= 1.123 id.= 1.509 dev=  0.386 sig.= 0.010
A     74 GLN CD  . - A     74 GLN NE2 . mod.= 1.816 id.= 1.323 dev= -0.493 sig.= 0.011
A     75 GLU CA  . - A     75 GLU CB  . mod.= 2.036 id.= 1.530 dev= -0.506 sig.= 0.011
A     75 GLU CA  . - A     75 GLU C   . mod.= 1.943 id.= 1.526 dev= -0.417 sig.= 0.010
A     75 GLU CG  . - A     75 GLU CD  . mod.= 1.768 id.= 1.519 dev= -0.249 sig.= 0.012
A     75 GLU C   . - A     75 GLU O   . mod.= 1.022 id.= 1.229 dev=  0.207 sig.= 0.012
A     76 ASP CA  . - A     76 ASP CB  . mod.= 2.257 id.= 1.531 dev= -0.726 sig.= 0.011
A     76 ASP CA  . - A     76 ASP C   . mod.= 1.172 id.= 1.533 dev=  0.361 sig.= 0.011
A     76 ASP CB  . - A     76 ASP CG  . mod.= 1.174 id.= 1.519 dev=  0.345 sig.= 0.012
A     76 ASP C   . - A     76 ASP O   . mod.= 0.726 id.= 1.247 dev=  0.521 sig.= 0.019
A     77 CYS N   . - A     77 CYS CA  . mod.= 1.214 id.= 1.488 dev=  0.274 sig.= 0.011
A     77 CYS CA  . - A     77 CYS CB  . mod.= 1.138 id.= 1.524 dev=  0.386 sig.= 0.010
A     77 CYS CA  . - A     77 CYS C   . mod.= 1.665 id.= 1.533 dev= -0.132 sig.= 0.011
A     78 ARG CA  . - A     78 ARG CB  . mod.= 2.271 id.= 1.532 dev= -0.739 sig.= 0.010
A     78 ARG CB  . - A     78 ARG CG  . mod.= 0.929 id.= 1.522 dev=  0.593 sig.= 0.010
A     78 ARG CG  . - A     78 ARG CD  . mod.= 1.689 id.= 1.517 dev= -0.172 sig.= 0.015
A     78 ARG CD  . - A     78 ARG NE  . mod.= 2.387 id.= 1.456 dev= -0.931 sig.= 0.014
A     78 ARG NE  . - A     78 ARG CZ  . mod.= 0.943 id.= 1.328 dev=  0.385 sig.= 0.013
A     78 ARG CZ  . - A     78 ARG NH2 . mod.= 1.134 id.= 1.321 dev=  0.187 sig.= 0.011
A     78 ARG C   . - A     78 ARG O   . mod.= 2.080 id.= 1.229 dev= -0.851 sig.= 0.012
A     78 ARG C   . - A     79 ASN N   . mod.= 0.714 id.= 1.337 dev=  0.623 sig.= 0.011
A     79 ASN N   . - A     79 ASN CA  . mod.= 2.260 id.= 1.453 dev= -0.807 sig.= 0.010
A     79 ASN CA  . - A     79 ASN CB  . mod.= 1.250 id.= 1.531 dev=  0.281 sig.= 0.011
A     79 ASN CB  . - A     79 ASN CG  . mod.= 1.203 id.= 1.514 dev=  0.311 sig.= 0.010
A     79 ASN CG  . - A     79 ASN OD1 . mod.= 1.456 id.= 1.229 dev= -0.227 sig.= 0.012
A     79 ASN CG  . - A     79 ASN ND2 . mod.= 1.586 id.= 1.323 dev= -0.263 sig.= 0.011
A     79 ASN C   . - A     79 ASN O   . mod.= 1.598 id.= 1.247 dev= -0.351 sig.= 0.019
A     80 GLY N   . - A     80 GLY CA  . mod.= 1.067 id.= 1.476 dev=  0.409 sig.= 0.010
A     80 GLY CA  . - A     80 GLY C   . mod.= 1.708 id.= 1.526 dev= -0.182 sig.= 0.010
A     80 GLY C   . - A     80 GLY O   . mod.= 2.174 id.= 1.229 dev= -0.945 sig.= 0.012
A     81 PHE N   . - A     81 PHE CA  . mod.= 2.247 id.= 1.453 dev= -0.794 sig.= 0.010
A     81 PHE CA  . - A     81 PHE CB  . mod.= 1.368 id.= 1.531 dev=  0.163 sig.= 0.010
A     81 PHE CA  . - A     81 PHE C   . mod.= 1.634 id.= 1.526 dev= -0.108 sig.= 0.010
A     81 PHE CB  . - A     81 PHE CG  . mod.= 2.308 id.= 1.508 dev= -0.800 sig.= 0.010
A     81 PHE CG  . - A     81 PHE CD2 . mod.= 0.987 id.= 1.385 dev=  0.398 sig.= 0.011
A     81 PHE CE1 . - A     81 PHE CZ  . mod.= 1.213 id.= 1.376 dev=  0.163 sig.= 0.012
A     81 PHE CD2 . - A     81 PHE CE2 . mod.= 2.126 id.= 1.386 dev= -0.740 sig.= 0.010
A     81 PHE C   . - A     81 PHE O   . mod.= 0.777 id.= 1.229 dev=  0.452 sig.= 0.012
A     81 PHE C   . - A     82 LEU N   . mod.= 1.534 id.= 1.337 dev= -0.197 sig.= 0.011
A     82 LEU N   . - A     82 LEU CA  . mod.= 1.656 id.= 1.453 dev= -0.203 sig.= 0.010
A     82 LEU CA  . - A     82 LEU CB  . mod.= 2.083 id.= 1.532 dev= -0.551 sig.= 0.010
A     82 LEU CA  . - A     82 LEU C   . mod.= 1.198 id.= 1.526 dev=  0.328 sig.= 0.010
A     82 LEU CB  . - A     82 LEU CG  . mod.= 1.684 id.= 1.528 dev= -0.156 sig.= 0.011
A     82 LEU CG  . - A     82 LEU CD1 . mod.= 2.011 id.= 1.521 dev= -0.490 sig.= 0.015
A     82 LEU CG  . - A     82 LEU CD2 . mod.= 0.966 id.= 1.521 dev=  0.555 sig.= 0.015
A     82 LEU C   . - A     82 LEU O   . mod.= 0.840 id.= 1.229 dev=  0.389 sig.= 0.012
A     82 LEU C   . - A     83 LEU N   . mod.= 1.508 id.= 1.337 dev= -0.171 sig.= 0.011
A     83 LEU N   . - A     83 LEU CA  . mod.= 2.449 id.= 1.453 dev= -0.996 sig.= 0.010
A     83 LEU CA  . - A     83 LEU CB  . mod.= 1.300 id.= 1.532 dev=  0.232 sig.= 0.010
A     83 LEU CA  . - A     83 LEU C   . mod.= 1.856 id.= 1.526 dev= -0.330 sig.= 0.010
A     83 LEU CB  . - A     83 LEU CG  . mod.= 1.676 id.= 1.528 dev= -0.148 sig.= 0.011
A     83 LEU CG  . - A     83 LEU CD1 . mod.= 1.111 id.= 1.521 dev=  0.410 sig.= 0.015
A     83 LEU CG  . - A     83 LEU CD2 . mod.= 1.333 id.= 1.521 dev=  0.188 sig.= 0.015
A     83 LEU C   . - A     83 LEU O   . mod.= 1.467 id.= 1.229 dev= -0.238 sig.= 0.012
A     83 LEU C   . - A     84 ASP N   . mod.= 1.027 id.= 1.337 dev=  0.310 sig.= 0.011
A     84 ASP N   . - A     84 ASP CA  . mod.= 1.779 id.= 1.453 dev= -0.326 sig.= 0.010
A     84 ASP CA  . - A     84 ASP CB  . mod.= 2.126 id.= 1.531 dev= -0.595 sig.= 0.011
A     84 ASP CA  . - A     84 ASP C   . mod.= 2.020 id.= 1.526 dev= -0.494 sig.= 0.010
A     84 ASP CB  . - A     84 ASP CG  . mod.= 1.818 id.= 1.519 dev= -0.299 sig.= 0.012
A     84 ASP CG  . - A     84 ASP OD1 . mod.= 1.525 id.= 1.247 dev= -0.278 sig.= 0.019
A     84 ASP CG  . - A     84 ASP OD2 . mod.= 0.516 id.= 1.247 dev=  0.731 sig.= 0.019
A     84 ASP C   . - A     84 ASP O   . mod.= 0.859 id.= 1.229 dev=  0.370 sig.= 0.012
A     84 ASP C   . - A     85 GLY N   . mod.= 1.690 id.= 1.337 dev= -0.353 sig.= 0.011
A     85 GLY N   . - A     85 GLY CA  . mod.= 1.339 id.= 1.453 dev=  0.114 sig.= 0.010
A     85 GLY CA  . - A     85 GLY C   . mod.= 1.707 id.= 1.519 dev= -0.188 sig.= 0.012
A     86 PHE N   . - A     86 PHE CA  . mod.= 1.998 id.= 1.487 dev= -0.511 sig.= 0.010
A     86 PHE CA  . - A     86 PHE CB  . mod.= 1.683 id.= 1.531 dev= -0.152 sig.= 0.010
A     86 PHE CA  . - A     86 PHE C   . mod.= 1.242 id.= 1.526 dev=  0.284 sig.= 0.010
A     86 PHE CG  . - A     86 PHE CD1 . mod.= 1.209 id.= 1.385 dev=  0.176 sig.= 0.011
A     86 PHE CG  . - A     86 PHE CD2 . mod.= 2.066 id.= 1.385 dev= -0.681 sig.= 0.011
A     86 PHE C   . - A     86 PHE O   . mod.= 1.529 id.= 1.229 dev= -0.300 sig.= 0.012
A     86 PHE C   . - A     87 PRO N   . mod.= 1.827 id.= 1.352 dev= -0.475 sig.= 0.010
A     87 PRO N   . - A     87 PRO CA  . mod.= 2.067 id.= 1.464 dev= -0.603 sig.= 0.010
A     87 PRO N   . - A     87 PRO CD  . mod.= 1.855 id.= 1.473 dev= -0.382 sig.= 0.011
A     87 PRO CA  . - A     87 PRO CB  . mod.= 1.142 id.= 1.534 dev=  0.392 sig.= 0.013
A     87 PRO CA  . - A     87 PRO C   . mod.= 1.986 id.= 1.526 dev= -0.460 sig.= 0.010
A     87 PRO CB  . - A     87 PRO CG  . mod.= 0.943 id.= 1.508 dev=  0.565 sig.= 0.020
A     87 PRO CG  . - A     87 PRO CD  . mod.= 1.094 id.= 1.515 dev=  0.421 sig.= 0.012
A     87 PRO C   . - A     87 PRO O   . mod.= 2.131 id.= 1.229 dev= -0.902 sig.= 0.012
A     87 PRO C   . - A     88 ARG N   . mod.= 0.460 id.= 1.337 dev=  0.877 sig.= 0.011
A     88 ARG CA  . - A     88 ARG CB  . mod.= 1.390 id.= 1.532 dev=  0.142 sig.= 0.010
A     88 ARG CA  . - A     88 ARG C   . mod.= 2.080 id.= 1.533 dev= -0.547 sig.= 0.011
A     88 ARG CB  . - A     88 ARG CG  . mod.= 1.954 id.= 1.522 dev= -0.432 sig.= 0.010
A     88 ARG CD  . - A     88 ARG NE  . mod.= 0.592 id.= 1.456 dev=  0.864 sig.= 0.014
A     88 ARG NE  . - A     88 ARG CZ  . mod.= 1.893 id.= 1.328 dev= -0.565 sig.= 0.013
A     88 ARG CZ  . - A     88 ARG NH1 . mod.= 1.169 id.= 1.322 dev=  0.153 sig.= 0.010
A     88 ARG CZ  . - A     88 ARG NH2 . mod.= 1.814 id.= 1.321 dev= -0.493 sig.= 0.011
A     89 THR N   . - A     89 THR CA  . mod.= 1.725 id.= 1.488 dev= -0.237 sig.= 0.011
A     89 THR CA  . - A     89 THR CB  . mod.= 2.637 id.= 1.534 dev= -1.103 sig.= 0.010
A     89 THR C   . - A     89 THR O   . mod.= 0.232 id.= 1.247 dev=  1.015 sig.= 0.019
A     90 ILE N   . - A     90 ILE CA  . mod.= 1.345 id.= 1.494 dev=  0.149 sig.= 0.010
A     90 ILE CA  . - A     90 ILE CB  . mod.= 1.327 id.= 1.542 dev=  0.215 sig.= 0.011
A     90 ILE CA  . - A     90 ILE C   . mod.= 2.212 id.= 1.526 dev= -0.686 sig.= 0.010
A     90 ILE CB  . - A     90 ILE CG1 . mod.= 1.983 id.= 1.531 dev= -0.452 sig.= 0.010
A     90 ILE CB  . - A     90 ILE CG2 . mod.= 2.243 id.= 1.521 dev= -0.722 sig.= 0.014
A     90 ILE CG1 . - A     90 ILE CD1 . mod.= 1.237 id.= 1.511 dev=  0.274 sig.= 0.020
A     90 ILE C   . - A     90 ILE O   . mod.= 1.696 id.= 1.229 dev= -0.467 sig.= 0.012
A     90 ILE C   . - A     91 PRO N   . mod.= 1.070 id.= 1.352 dev=  0.282 sig.= 0.010
A     91 PRO N   . - A     91 PRO CA  . mod.= 1.818 id.= 1.464 dev= -0.354 sig.= 0.010
A     91 PRO N   . - A     91 PRO CD  . mod.= 1.247 id.= 1.473 dev=  0.226 sig.= 0.011
A     91 PRO CA  . - A     91 PRO CB  . mod.= 1.398 id.= 1.534 dev=  0.136 sig.= 0.013
A     91 PRO CB  . - A     91 PRO CG  . mod.= 0.847 id.= 1.508 dev=  0.661 sig.= 0.020
A     91 PRO C   . - A     91 PRO O   . mod.= 1.096 id.= 1.229 dev=  0.133 sig.= 0.012
A     91 PRO C   . - A     92 GLN N   . mod.= 1.637 id.= 1.337 dev= -0.300 sig.= 0.011
A     92 GLN N   . - A     92 GLN CA  . mod.= 1.303 id.= 1.453 dev=  0.150 sig.= 0.010
A     92 GLN CA  . - A     92 GLN CB  . mod.= 1.958 id.= 1.530 dev= -0.428 sig.= 0.011
A     92 GLN CA  . - A     92 GLN C   . mod.= 0.726 id.= 1.533 dev=  0.807 sig.= 0.011
A     92 GLN CG  . - A     92 GLN CD  . mod.= 1.729 id.= 1.509 dev= -0.220 sig.= 0.010
A     92 GLN CD  . - A     92 GLN OE1 . mod.= 1.400 id.= 1.229 dev= -0.171 sig.= 0.012
A     92 GLN CD  . - A     92 GLN NE2 . mod.= 1.633 id.= 1.323 dev= -0.310 sig.= 0.011
A     93 ALA CA  . - A     93 ALA CB  . mod.= 2.153 id.= 1.509 dev= -0.644 sig.= 0.014
A     93 ALA CA  . - A     93 ALA C   . mod.= 1.314 id.= 1.526 dev=  0.212 sig.= 0.010
A     93 ALA C   . - A     93 ALA O   . mod.= 0.905 id.= 1.229 dev=  0.324 sig.= 0.012
A     93 ALA C   . - A     94 ASP N   . mod.= 1.570 id.= 1.337 dev= -0.233 sig.= 0.011
A     94 ASP N   . - A     94 ASP CA  . mod.= 1.896 id.= 1.453 dev= -0.443 sig.= 0.010
A     94 ASP CA  . - A     94 ASP C   . mod.= 1.894 id.= 1.526 dev= -0.368 sig.= 0.010
A     94 ASP CG  . - A     94 ASP OD1 . mod.= 1.578 id.= 1.247 dev= -0.331 sig.= 0.019
A     94 ASP C   . - A     94 ASP O   . mod.= 0.783 id.= 1.229 dev=  0.446 sig.= 0.012
A     94 ASP C   . - A     95 ALA N   . mod.= 0.816 id.= 1.337 dev=  0.521 sig.= 0.011
A     95 ALA C   . - A     95 ALA O   . mod.= 1.607 id.= 1.229 dev= -0.378 sig.= 0.012
A     96 MET N   . - A     96 MET CA  . mod.= 1.715 id.= 1.453 dev= -0.262 sig.= 0.010
A     96 MET CA  . - A     96 MET C   . mod.= 1.961 id.= 1.526 dev= -0.435 sig.= 0.010
A     96 MET CG  . - A     96 MET SD  . mod.= 2.539 id.= 1.811 dev= -0.728 sig.= 0.020
A     96 MET SD  . - A     96 MET CE  . mod.= 1.673 id.= 1.792 dev=  0.119 sig.= 0.010
A     96 MET C   . - A     96 MET O   . mod.= 1.747 id.= 1.229 dev= -0.518 sig.= 0.012
A     97 LYS N   . - A     97 LYS CA  . mod.= 1.801 id.= 1.453 dev= -0.348 sig.= 0.010
A     97 LYS CA  . - A     97 LYS CB  . mod.= 1.740 id.= 1.532 dev= -0.208 sig.= 0.010
A     97 LYS CA  . - A     97 LYS C   . mod.= 2.401 id.= 1.526 dev= -0.875 sig.= 0.010
A     97 LYS CB  . - A     97 LYS CG  . mod.= 1.678 id.= 1.523 dev= -0.155 sig.= 0.012
A     97 LYS CD  . - A     97 LYS CE  . mod.= 1.743 id.= 1.514 dev= -0.229 sig.= 0.012
A     97 LYS CE  . - A     97 LYS NZ  . mod.= 2.444 id.= 1.482 dev= -0.962 sig.= 0.012
A     97 LYS C   . - A     97 LYS O   . mod.= 1.387 id.= 1.229 dev= -0.158 sig.= 0.012
A     97 LYS C   . - A     98 GLU N   . mod.= 1.119 id.= 1.337 dev=  0.218 sig.= 0.011
A     98 GLU N   . - A     98 GLU CA  . mod.= 1.253 id.= 1.453 dev=  0.200 sig.= 0.010
A     98 GLU CA  . - A     98 GLU CB  . mod.= 1.229 id.= 1.530 dev=  0.301 sig.= 0.011
A     98 GLU CB  . - A     98 GLU CG  . mod.= 1.712 id.= 1.518 dev= -0.194 sig.= 0.015
A     98 GLU CG  . - A     98 GLU CD  . mod.= 1.307 id.= 1.519 dev=  0.212 sig.= 0.012
A     98 GLU CD  . - A     98 GLU OE2 . mod.= 1.866 id.= 1.247 dev= -0.619 sig.= 0.019
A     99 ALA N   . - A     99 ALA CA  . mod.= 0.805 id.= 1.482 dev=  0.677 sig.= 0.010
A     99 ALA CA  . - A     99 ALA CB  . mod.= 1.741 id.= 1.509 dev= -0.232 sig.= 0.014
A     99 ALA CA  . - A     99 ALA C   . mod.= 1.182 id.= 1.526 dev=  0.344 sig.= 0.010
A     99 ALA C   . - A     99 ALA O   . mod.= 1.839 id.= 1.229 dev= -0.610 sig.= 0.012
A     99 ALA C   . - A    100 GLY N   . mod.= 1.033 id.= 1.337 dev=  0.304 sig.= 0.011
A    100 GLY N   . - A    100 GLY CA  . mod.= 2.004 id.= 1.453 dev= -0.551 sig.= 0.010
A    100 GLY CA  . - A    100 GLY C   . mod.= 1.053 id.= 1.519 dev=  0.466 sig.= 0.012
A    100 GLY C   . - A    100 GLY O   . mod.= 1.591 id.= 1.247 dev= -0.344 sig.= 0.019
A    101 ILE N   . - A    101 ILE CA  . mod.= 2.333 id.= 1.494 dev= -0.839 sig.= 0.010
A    101 ILE CA  . - A    101 ILE CB  . mod.= 0.945 id.= 1.542 dev=  0.597 sig.= 0.011
A    101 ILE CA  . - A    101 ILE C   . mod.= 1.672 id.= 1.526 dev= -0.146 sig.= 0.010
A    101 ILE CB  . - A    101 ILE CG1 . mod.= 1.925 id.= 1.531 dev= -0.394 sig.= 0.010
A    101 ILE CG1 . - A    101 ILE CD1 . mod.= 0.619 id.= 1.511 dev=  0.892 sig.= 0.020
A    101 ILE C   . - A    101 ILE O   . mod.= 0.755 id.= 1.229 dev=  0.474 sig.= 0.012
A    101 ILE C   . - A    102 ASN N   . mod.= 1.733 id.= 1.337 dev= -0.396 sig.= 0.011
A    102 ASN N   . - A    102 ASN CA  . mod.= 0.783 id.= 1.453 dev=  0.670 sig.= 0.010
A    102 ASN CA  . - A    102 ASN CB  . mod.= 2.280 id.= 1.531 dev= -0.749 sig.= 0.011
A    102 ASN CA  . - A    102 ASN C   . mod.= 1.794 id.= 1.533 dev= -0.261 sig.= 0.011
A    102 ASN CB  . - A    102 ASN CG  . mod.= 1.317 id.= 1.514 dev=  0.197 sig.= 0.010
A    102 ASN CG  . - A    102 ASN OD1 . mod.= 1.521 id.= 1.229 dev= -0.292 sig.= 0.012
A    102 ASN CG  . - A    102 ASN ND2 . mod.= 1.501 id.= 1.323 dev= -0.178 sig.= 0.011
A    103 VAL N   . - A    103 VAL CA  . mod.= 1.040 id.= 1.494 dev=  0.454 sig.= 0.010
A    103 VAL CA  . - A    103 VAL CB  . mod.= 1.842 id.= 1.541 dev= -0.301 sig.= 0.010
A    103 VAL CA  . - A    103 VAL C   . mod.= 1.631 id.= 1.526 dev= -0.105 sig.= 0.010
A    103 VAL CB  . - A    103 VAL CG1 . mod.= 2.371 id.= 1.521 dev= -0.850 sig.= 0.014
A    103 VAL CB  . - A    103 VAL CG2 . mod.= 1.255 id.= 1.521 dev=  0.266 sig.= 0.014
A    103 VAL C   . - A    103 VAL O   . mod.= 1.007 id.= 1.229 dev=  0.222 sig.= 0.012
A    103 VAL C   . - A    104 ASP N   . mod.= 0.978 id.= 1.337 dev=  0.359 sig.= 0.011
A    104 ASP CB  . - A    104 ASP CG  . mod.= 1.076 id.= 1.519 dev=  0.443 sig.= 0.012
A    104 ASP CG  . - A    104 ASP OD1 . mod.= 1.815 id.= 1.247 dev= -0.568 sig.= 0.019
A    104 ASP C   . - A    104 ASP O   . mod.= 1.505 id.= 1.247 dev= -0.258 sig.= 0.019
A    105 TYR N   . - A    105 TYR CA  . mod.= 1.838 id.= 1.487 dev= -0.351 sig.= 0.010
A    105 TYR CA  . - A    105 TYR C   . mod.= 1.415 id.= 1.533 dev=  0.118 sig.= 0.011
A    105 TYR CG  . - A    105 TYR CD1 . mod.= 0.658 id.= 1.385 dev=  0.727 sig.= 0.011
A    105 TYR CG  . - A    105 TYR CD2 . mod.= 2.196 id.= 1.385 dev= -0.811 sig.= 0.011
A    105 TYR CD1 . - A    105 TYR CE1 . mod.= 1.654 id.= 1.385 dev= -0.269 sig.= 0.010
A    105 TYR CE1 . - A    105 TYR CZ  . mod.= 1.166 id.= 1.383 dev=  0.217 sig.= 0.010
A    105 TYR CZ  . - A    105 TYR CE2 . mod.= 2.043 id.= 1.383 dev= -0.660 sig.= 0.010
A    105 TYR CE2 . - A    105 TYR CD2 . mod.= 1.862 id.= 1.385 dev= -0.477 sig.= 0.010
A    105 TYR C   . - A    105 TYR O   . mod.= 0.984 id.= 1.247 dev=  0.263 sig.= 0.019
A    106 VAL N   . - A    106 VAL CA  . mod.= 1.862 id.= 1.494 dev= -0.368 sig.= 0.010
A    106 VAL CA  . - A    106 VAL CB  . mod.= 1.391 id.= 1.541 dev=  0.150 sig.= 0.010
A    106 VAL CA  . - A    106 VAL C   . mod.= 2.074 id.= 1.526 dev= -0.548 sig.= 0.010
A    106 VAL CB  . - A    106 VAL CG1 . mod.= 1.990 id.= 1.521 dev= -0.469 sig.= 0.014
A    106 VAL CB  . - A    106 VAL CG2 . mod.= 1.313 id.= 1.521 dev=  0.208 sig.= 0.014
A    106 VAL C   . - A    106 VAL O   . mod.= 0.749 id.= 1.229 dev=  0.480 sig.= 0.012
A    106 VAL C   . - A    107 LEU N   . mod.= 1.464 id.= 1.337 dev= -0.127 sig.= 0.011
A    107 LEU N   . - A    107 LEU CA  . mod.= 1.244 id.= 1.453 dev=  0.209 sig.= 0.010
A    107 LEU CA  . - A    107 LEU CB  . mod.= 1.299 id.= 1.532 dev=  0.233 sig.= 0.010
A    107 LEU CA  . - A    107 LEU C   . mod.= 1.413 id.= 1.526 dev=  0.113 sig.= 0.010
A    107 LEU CB  . - A    107 LEU CG  . mod.= 1.891 id.= 1.528 dev= -0.363 sig.= 0.011
A    107 LEU CG  . - A    107 LEU CD2 . mod.= 1.918 id.= 1.521 dev= -0.397 sig.= 0.015
A    107 LEU C   . - A    107 LEU O   . mod.= 0.794 id.= 1.229 dev=  0.435 sig.= 0.012
A    107 LEU C   . - A    108 GLU N   . mod.= 1.607 id.= 1.337 dev= -0.270 sig.= 0.011
A    108 GLU N   . - A    108 GLU CA  . mod.= 1.867 id.= 1.453 dev= -0.414 sig.= 0.010
A    108 GLU CA  . - A    108 GLU CB  . mod.= 1.281 id.= 1.530 dev=  0.249 sig.= 0.011
A    108 GLU CA  . - A    108 GLU C   . mod.= 1.651 id.= 1.526 dev= -0.125 sig.= 0.010
A    108 GLU CD  . - A    108 GLU OE2 . mod.= 1.491 id.= 1.247 dev= -0.244 sig.= 0.019
A    108 GLU C   . - A    109 PHE N   . mod.= 1.088 id.= 1.337 dev=  0.249 sig.= 0.011
A    109 PHE N   . - A    109 PHE CA  . mod.= 1.894 id.= 1.453 dev= -0.441 sig.= 0.010
A    109 PHE CA  . - A    109 PHE CB  . mod.= 1.757 id.= 1.531 dev= -0.226 sig.= 0.010
A    109 PHE CA  . - A    109 PHE C   . mod.= 1.637 id.= 1.526 dev= -0.111 sig.= 0.010
A    109 PHE CB  . - A    109 PHE CG  . mod.= 2.327 id.= 1.508 dev= -0.819 sig.= 0.010
A    109 PHE CG  . - A    109 PHE CD1 . mod.= 1.238 id.= 1.385 dev=  0.147 sig.= 0.011
A    109 PHE CG  . - A    109 PHE CD2 . mod.= 1.518 id.= 1.385 dev= -0.133 sig.= 0.011
A    109 PHE CD1 . - A    109 PHE CE1 . mod.= 1.570 id.= 1.386 dev= -0.184 sig.= 0.010
A    109 PHE CE1 . - A    109 PHE CZ  . mod.= 1.818 id.= 1.376 dev= -0.442 sig.= 0.012
A    109 PHE CZ  . - A    109 PHE CE2 . mod.= 1.832 id.= 1.376 dev= -0.456 sig.= 0.012
A    109 PHE CD2 . - A    109 PHE CE2 . mod.= 1.767 id.= 1.386 dev= -0.381 sig.= 0.010
A    109 PHE C   . - A    109 PHE O   . mod.= 0.891 id.= 1.229 dev=  0.338 sig.= 0.012
A    110 ASP CA  . - A    110 ASP CB  . mod.= 1.398 id.= 1.531 dev=  0.133 sig.= 0.011
A    110 ASP CA  . - A    110 ASP C   . mod.= 2.020 id.= 1.526 dev= -0.494 sig.= 0.010
A    110 ASP CG  . - A    110 ASP OD1 . mod.= 1.719 id.= 1.247 dev= -0.472 sig.= 0.019
A    110 ASP C   . - A    110 ASP O   . mod.= 1.867 id.= 1.229 dev= -0.638 sig.= 0.012
A    110 ASP C   . - A    111 VAL N   . mod.= 1.518 id.= 1.337 dev= -0.181 sig.= 0.011
A    111 VAL N   . - A    111 VAL CA  . mod.= 1.713 id.= 1.453 dev= -0.260 sig.= 0.010
A    111 VAL CB  . - A    111 VAL CG1 . mod.= 1.204 id.= 1.521 dev=  0.317 sig.= 0.014
A    111 VAL CB  . - A    111 VAL CG2 . mod.= 1.188 id.= 1.521 dev=  0.333 sig.= 0.014
A    111 VAL C   . - A    111 VAL O   . mod.= 1.551 id.= 1.229 dev= -0.322 sig.= 0.012
A    112 PRO N   . - A    112 PRO CA  . mod.= 1.076 id.= 1.464 dev=  0.388 sig.= 0.010
A    112 PRO N   . - A    112 PRO CD  . mod.= 2.103 id.= 1.473 dev= -0.630 sig.= 0.011
A    112 PRO CA  . - A    112 PRO CB  . mod.= 2.372 id.= 1.534 dev= -0.838 sig.= 0.013
A    112 PRO C   . - A    112 PRO O   . mod.= 2.103 id.= 1.229 dev= -0.874 sig.= 0.012
A    112 PRO C   . - A    113 ASP N   . mod.= 0.974 id.= 1.337 dev=  0.363 sig.= 0.011
A    113 ASP N   . - A    113 ASP CA  . mod.= 2.185 id.= 1.453 dev= -0.732 sig.= 0.010
A    113 ASP CA  . - A    113 ASP CB  . mod.= 0.844 id.= 1.531 dev=  0.687 sig.= 0.011
A    113 ASP CA  . - A    113 ASP C   . mod.= 1.303 id.= 1.533 dev=  0.230 sig.= 0.011
A    113 ASP CB  . - A    113 ASP CG  . mod.= 2.122 id.= 1.519 dev= -0.603 sig.= 0.012
A    113 ASP CG  . - A    113 ASP OD1 . mod.= 0.834 id.= 1.247 dev=  0.413 sig.= 0.019
A    113 ASP CG  . - A    113 ASP OD2 . mod.= 0.960 id.= 1.247 dev=  0.287 sig.= 0.019
A    113 ASP C   . - A    113 ASP O   . mod.= 1.701 id.= 1.247 dev= -0.454 sig.= 0.019
A    114 GLU N   . - A    114 GLU CA  . mod.= 1.019 id.= 1.488 dev=  0.469 sig.= 0.011
A    114 GLU CA  . - A    114 GLU CB  . mod.= 1.741 id.= 1.530 dev= -0.211 sig.= 0.011
A    114 GLU CA  . - A    114 GLU C   . mod.= 1.005 id.= 1.526 dev=  0.521 sig.= 0.010
A    114 GLU CG  . - A    114 GLU CD  . mod.= 1.384 id.= 1.519 dev=  0.135 sig.= 0.012
A    114 GLU C   . - A    114 GLU O   . mod.= 1.887 id.= 1.229 dev= -0.658 sig.= 0.012
A    114 GLU C   . - A    115 LEU N   . mod.= 1.524 id.= 1.337 dev= -0.187 sig.= 0.011
A    115 LEU CA  . - A    115 LEU CB  . mod.= 2.142 id.= 1.532 dev= -0.610 sig.= 0.010
A    115 LEU CA  . - A    115 LEU C   . mod.= 1.710 id.= 1.526 dev= -0.184 sig.= 0.010
A    115 LEU CB  . - A    115 LEU CG  . mod.= 2.383 id.= 1.528 dev= -0.855 sig.= 0.011
A    115 LEU CG  . - A    115 LEU CD1 . mod.= 1.230 id.= 1.521 dev=  0.291 sig.= 0.015
A    115 LEU CG  . - A    115 LEU CD2 . mod.= 2.072 id.= 1.521 dev= -0.551 sig.= 0.015
A    115 LEU C   . - A    115 LEU O   . mod.= 0.811 id.= 1.229 dev=  0.418 sig.= 0.012
A    115 LEU C   . - A    116 ILE N   . mod.= 1.625 id.= 1.337 dev= -0.288 sig.= 0.011
A    116 ILE N   . - A    116 ILE CA  . mod.= 1.953 id.= 1.453 dev= -0.500 sig.= 0.010
A    116 ILE CA  . - A    116 ILE C   . mod.= 1.075 id.= 1.533 dev=  0.458 sig.= 0.011
A    116 ILE CG1 . - A    116 ILE CD1 . mod.= 1.871 id.= 1.511 dev= -0.360 sig.= 0.020
A    116 ILE C   . - A    116 ILE O   . mod.= 0.739 id.= 1.247 dev=  0.508 sig.= 0.019
A    117 VAL N   . - A    117 VAL CA  . mod.= 2.105 id.= 1.494 dev= -0.611 sig.= 0.010
A    117 VAL CA  . - A    117 VAL CB  . mod.= 0.645 id.= 1.541 dev=  0.896 sig.= 0.010
A    117 VAL CA  . - A    117 VAL C   . mod.= 1.763 id.= 1.526 dev= -0.237 sig.= 0.010
A    117 VAL CB  . - A    117 VAL CG1 . mod.= 2.103 id.= 1.521 dev= -0.582 sig.= 0.014
A    117 VAL C   . - A    117 VAL O   . mod.= 1.618 id.= 1.229 dev= -0.389 sig.= 0.012
A    117 VAL C   . - A    118 ASP N   . mod.= 0.985 id.= 1.337 dev=  0.352 sig.= 0.011
A    118 ASP N   . - A    118 ASP CA  . mod.= 1.799 id.= 1.453 dev= -0.346 sig.= 0.010
A    118 ASP CB  . - A    118 ASP CG  . mod.= 1.294 id.= 1.519 dev=  0.225 sig.= 0.012
A    118 ASP CG  . - A    118 ASP OD1 . mod.= 2.241 id.= 1.247 dev= -0.994 sig.= 0.019
A    118 ASP C   . - A    118 ASP O   . mod.= 2.088 id.= 1.229 dev= -0.859 sig.= 0.012
A    118 ASP C   . - A    119 ARG N   . mod.= 1.521 id.= 1.337 dev= -0.184 sig.= 0.011
A    119 ARG N   . - A    119 ARG CA  . mod.= 1.706 id.= 1.453 dev= -0.253 sig.= 0.010
A    119 ARG CA  . - A    119 ARG CB  . mod.= 0.599 id.= 1.532 dev=  0.933 sig.= 0.010
A    119 ARG CG  . - A    119 ARG CD  . mod.= 2.145 id.= 1.517 dev= -0.628 sig.= 0.015
A    119 ARG NE  . - A    119 ARG CZ  . mod.= 2.015 id.= 1.328 dev= -0.687 sig.= 0.013
A    119 ARG CZ  . - A    119 ARG NH1 . mod.= 1.634 id.= 1.322 dev= -0.312 sig.= 0.010
A    119 ARG CZ  . - A    119 ARG NH2 . mod.= 0.539 id.= 1.321 dev=  0.782 sig.= 0.011
A    120 ILE N   . - A    120 ILE CA  . mod.= 1.375 id.= 1.494 dev=  0.119 sig.= 0.010
A    120 ILE CA  . - A    120 ILE CB  . mod.= 1.918 id.= 1.542 dev= -0.376 sig.= 0.011
A    120 ILE CA  . - A    120 ILE C   . mod.= 1.633 id.= 1.526 dev= -0.107 sig.= 0.010
A    120 ILE CB  . - A    120 ILE CG1 . mod.= 2.218 id.= 1.531 dev= -0.687 sig.= 0.010
A    120 ILE CG1 . - A    120 ILE CD1 . mod.= 1.724 id.= 1.511 dev= -0.213 sig.= 0.020
A    120 ILE C   . - A    120 ILE O   . mod.= 0.961 id.= 1.229 dev=  0.268 sig.= 0.012
A    120 ILE C   . - A    121 VAL N   . mod.= 1.194 id.= 1.337 dev=  0.143 sig.= 0.011
A    121 VAL N   . - A    121 VAL CA  . mod.= 2.332 id.= 1.453 dev= -0.879 sig.= 0.010
A    121 VAL CA  . - A    121 VAL CB  . mod.= 1.912 id.= 1.541 dev= -0.371 sig.= 0.010
A    121 VAL CA  . - A    121 VAL C   . mod.= 0.871 id.= 1.533 dev=  0.662 sig.= 0.011
A    121 VAL CB  . - A    121 VAL CG1 . mod.= 2.315 id.= 1.521 dev= -0.794 sig.= 0.014
A    122 GLY N   . - A    122 GLY CA  . mod.= 2.159 id.= 1.476 dev= -0.683 sig.= 0.010
A    122 GLY CA  . - A    122 GLY C   . mod.= 0.990 id.= 1.519 dev=  0.529 sig.= 0.012
A    122 GLY C   . - A    122 GLY O   . mod.= 1.883 id.= 1.247 dev= -0.636 sig.= 0.019
A    123 ARG N   . - A    123 ARG CA  . mod.= 1.118 id.= 1.488 dev=  0.370 sig.= 0.011
A    123 ARG CA  . - A    123 ARG CB  . mod.= 1.729 id.= 1.532 dev= -0.197 sig.= 0.010
A    123 ARG CA  . - A    123 ARG C   . mod.= 1.254 id.= 1.526 dev=  0.272 sig.= 0.010
A    123 ARG CD  . - A    123 ARG NE  . mod.= 2.026 id.= 1.456 dev= -0.570 sig.= 0.014
A    123 ARG NE  . - A    123 ARG CZ  . mod.= 1.196 id.= 1.328 dev=  0.132 sig.= 0.013
A    123 ARG CZ  . - A    123 ARG NH2 . mod.= 1.440 id.= 1.321 dev= -0.119 sig.= 0.011
A    123 ARG C   . - A    123 ARG O   . mod.= 0.781 id.= 1.229 dev=  0.448 sig.= 0.012
A    123 ARG C   . - A    124 ARG N   . mod.= 1.695 id.= 1.337 dev= -0.358 sig.= 0.011
A    124 ARG N   . - A    124 ARG CA  . mod.= 1.597 id.= 1.453 dev= -0.144 sig.= 0.010
A    124 ARG CA  . - A    124 ARG CB  . mod.= 2.884 id.= 1.532 dev= -1.352 sig.= 0.010
A    124 ARG CA  . - A    124 ARG C   . mod.= 1.233 id.= 1.533 dev=  0.300 sig.= 0.011
A    124 ARG CG  . - A    124 ARG CD  . mod.= 1.305 id.= 1.517 dev=  0.212 sig.= 0.015
A    124 ARG CD  . - A    124 ARG NE  . mod.= 0.994 id.= 1.456 dev=  0.462 sig.= 0.014
A    124 ARG NE  . - A    124 ARG CZ  . mod.= 1.813 id.= 1.328 dev= -0.485 sig.= 0.013
A    124 ARG CZ  . - A    124 ARG NH1 . mod.= 0.734 id.= 1.322 dev=  0.588 sig.= 0.010
A    124 ARG CZ  . - A    124 ARG NH2 . mod.= 1.789 id.= 1.321 dev= -0.468 sig.= 0.011
A    124 ARG C   . - A    124 ARG O   . mod.= 1.643 id.= 1.247 dev= -0.396 sig.= 0.019
A    125 VAL N   . - A    125 VAL CA  . mod.= 1.002 id.= 1.494 dev=  0.492 sig.= 0.010
A    125 VAL CA  . - A    125 VAL CB  . mod.= 1.808 id.= 1.541 dev= -0.267 sig.= 0.010
A    125 VAL CB  . - A    125 VAL CG1 . mod.= 1.376 id.= 1.521 dev=  0.145 sig.= 0.014
A    125 VAL CB  . - A    125 VAL CG2 . mod.= 2.218 id.= 1.521 dev= -0.697 sig.= 0.014
A    125 VAL C   . - A    125 VAL O   . mod.= 1.819 id.= 1.229 dev= -0.590 sig.= 0.012
A    126 HIS N   . - A    126 HIS CA  . mod.= 1.873 id.= 1.453 dev= -0.420 sig.= 0.010
A    126 HIS CA  . - A    126 HIS CB  . mod.= 1.157 id.= 1.535 dev=  0.378 sig.= 0.013
A    126 HIS CB  . - A    126 HIS CG  . mod.= 1.363 id.= 1.492 dev=  0.129 sig.= 0.011
A    126 HIS CG  . - A    126 HIS ND1 . mod.= 1.668 id.= 1.380 dev= -0.288 sig.= 0.016
A    126 HIS CG  . - A    126 HIS CD2 . mod.= 2.227 id.= 1.350 dev= -0.877 sig.= 0.011
A    126 HIS ND1 . - A    126 HIS CE1 . mod.= 0.842 id.= 1.318 dev=  0.476 sig.= 0.013
A    126 HIS NE2 . - A    126 HIS CD2 . mod.= 1.671 id.= 1.369 dev= -0.302 sig.= 0.014
A    126 HIS C   . - A    126 HIS O   . mod.= 1.033 id.= 1.247 dev=  0.214 sig.= 0.019
A    127 ALA N   . - A    127 ALA CA  . mod.= 1.144 id.= 1.482 dev=  0.338 sig.= 0.010
A    127 ALA CA  . - A    127 ALA CB  . mod.= 1.866 id.= 1.509 dev= -0.357 sig.= 0.014
A    127 ALA CA  . - A    127 ALA C   . mod.= 1.842 id.= 1.526 dev= -0.316 sig.= 0.010
A    127 ALA C   . - A    127 ALA O   . mod.= 0.719 id.= 1.229 dev=  0.510 sig.= 0.012
A    127 ALA C   . - A    128 PRO N   . mod.= 1.506 id.= 1.352 dev= -0.154 sig.= 0.010
A    128 PRO N   . - A    128 PRO CD  . mod.= 1.987 id.= 1.473 dev= -0.514 sig.= 0.011
A    128 PRO CA  . - A    128 PRO C   . mod.= 1.912 id.= 1.526 dev= -0.386 sig.= 0.010
A    128 PRO CG  . - A    128 PRO CD  . mod.= 1.753 id.= 1.515 dev= -0.238 sig.= 0.012
A    128 PRO C   . - A    128 PRO O   . mod.= 1.837 id.= 1.229 dev= -0.608 sig.= 0.012
A    129 SER N   . - A    129 SER CA  . mod.= 0.639 id.= 1.453 dev=  0.814 sig.= 0.010
A    129 SER CA  . - A    129 SER C   . mod.= 1.676 id.= 1.533 dev= -0.143 sig.= 0.011
A    129 SER CB  . - A    129 SER OG  . mod.= 2.230 id.= 1.420 dev= -0.810 sig.= 0.014
A    130 GLY CA  . - A    130 GLY C   . mod.= 1.202 id.= 1.526 dev=  0.324 sig.= 0.010
A    130 GLY C   . - A    130 GLY O   . mod.= 1.654 id.= 1.229 dev= -0.425 sig.= 0.012
A    130 GLY C   . - A    131 ARG N   . mod.= 1.611 id.= 1.337 dev= -0.274 sig.= 0.011
A    131 ARG CA  . - A    131 ARG CB  . mod.= 1.986 id.= 1.532 dev= -0.454 sig.= 0.010
A    131 ARG CA  . - A    131 ARG C   . mod.= 1.981 id.= 1.526 dev= -0.455 sig.= 0.010
A    131 ARG CG  . - A    131 ARG CD  . mod.= 1.877 id.= 1.517 dev= -0.360 sig.= 0.015
A    131 ARG CD  . - A    131 ARG NE  . mod.= 1.211 id.= 1.456 dev=  0.245 sig.= 0.014
A    131 ARG NE  . - A    131 ARG CZ  . mod.= 1.817 id.= 1.328 dev= -0.489 sig.= 0.013
A    131 ARG C   . - A    131 ARG O   . mod.= 1.508 id.= 1.229 dev= -0.279 sig.= 0.012
A    132 VAL N   . - A    132 VAL CA  . mod.= 0.835 id.= 1.453 dev=  0.618 sig.= 0.010
A    132 VAL CA  . - A    132 VAL CB  . mod.= 1.340 id.= 1.541 dev=  0.201 sig.= 0.010
A    132 VAL CA  . - A    132 VAL C   . mod.= 1.663 id.= 1.526 dev= -0.137 sig.= 0.010
A    132 VAL CB  . - A    132 VAL CG1 . mod.= 1.317 id.= 1.521 dev=  0.204 sig.= 0.014
A    132 VAL CB  . - A    132 VAL CG2 . mod.= 2.235 id.= 1.521 dev= -0.714 sig.= 0.014
A    132 VAL C   . - A    132 VAL O   . mod.= 1.605 id.= 1.229 dev= -0.376 sig.= 0.012
A    132 VAL C   . - A    133 TYR N   . mod.= 1.480 id.= 1.337 dev= -0.143 sig.= 0.011
A    133 TYR N   . - A    133 TYR CA  . mod.= 1.912 id.= 1.453 dev= -0.459 sig.= 0.010
A    133 TYR CA  . - A    133 TYR CB  . mod.= 1.856 id.= 1.531 dev= -0.325 sig.= 0.010
A    133 TYR CA  . - A    133 TYR C   . mod.= 1.170 id.= 1.526 dev=  0.356 sig.= 0.010
A    133 TYR CB  . - A    133 TYR CG  . mod.= 1.313 id.= 1.508 dev=  0.195 sig.= 0.010
A    133 TYR CG  . - A    133 TYR CD1 . mod.= 1.757 id.= 1.385 dev= -0.372 sig.= 0.011
A    133 TYR CD1 . - A    133 TYR CE1 . mod.= 0.845 id.= 1.385 dev=  0.540 sig.= 0.010
A    133 TYR CE1 . - A    133 TYR CZ  . mod.= 1.280 id.= 1.383 dev=  0.103 sig.= 0.010
A    133 TYR CZ  . - A    133 TYR OH  . mod.= 1.643 id.= 1.365 dev= -0.278 sig.= 0.012
A    133 TYR CZ  . - A    133 TYR CE2 . mod.= 1.636 id.= 1.383 dev= -0.253 sig.= 0.010
A    133 TYR CE2 . - A    133 TYR CD2 . mod.= 1.582 id.= 1.385 dev= -0.197 sig.= 0.010
A    133 TYR C   . - A    133 TYR O   . mod.= 1.581 id.= 1.229 dev= -0.352 sig.= 0.012
A    134 HIS N   . - A    134 HIS CA  . mod.= 1.199 id.= 1.453 dev=  0.254 sig.= 0.010
A    134 HIS CA  . - A    134 HIS C   . mod.= 1.960 id.= 1.526 dev= -0.434 sig.= 0.010
A    134 HIS CB  . - A    134 HIS CG  . mod.= 1.667 id.= 1.492 dev= -0.175 sig.= 0.011
A    134 HIS CG  . - A    134 HIS ND1 . mod.= 1.113 id.= 1.380 dev=  0.267 sig.= 0.016
A    134 HIS ND1 . - A    134 HIS CE1 . mod.= 1.169 id.= 1.318 dev=  0.149 sig.= 0.013
A    134 HIS CE1 . - A    134 HIS NE2 . mod.= 1.061 id.= 1.341 dev=  0.280 sig.= 0.020
A    134 HIS NE2 . - A    134 HIS CD2 . mod.= 0.697 id.= 1.369 dev=  0.672 sig.= 0.014
A    134 HIS C   . - A    134 HIS O   . mod.= 1.519 id.= 1.229 dev= -0.290 sig.= 0.012
A    134 HIS C   . - A    135 VAL N   . mod.= 1.024 id.= 1.337 dev=  0.313 sig.= 0.011
A    135 VAL N   . - A    135 VAL CA  . mod.= 1.270 id.= 1.453 dev=  0.183 sig.= 0.010
A    135 VAL CA  . - A    135 VAL C   . mod.= 2.595 id.= 1.526 dev= -1.069 sig.= 0.010
A    135 VAL CB  . - A    135 VAL CG1 . mod.= 1.945 id.= 1.521 dev= -0.424 sig.= 0.014
A    135 VAL CB  . - A    135 VAL CG2 . mod.= 1.215 id.= 1.521 dev=  0.306 sig.= 0.014
A    135 VAL C   . - A    135 VAL O   . mod.= 0.991 id.= 1.229 dev=  0.238 sig.= 0.012
A    136 LYS N   . - A    136 LYS CA  . mod.= 1.128 id.= 1.453 dev=  0.325 sig.= 0.010
A    136 LYS CA  . - A    136 LYS C   . mod.= 1.766 id.= 1.526 dev= -0.240 sig.= 0.010
A    136 LYS CB  . - A    136 LYS CG  . mod.= 1.916 id.= 1.523 dev= -0.393 sig.= 0.012
A    136 LYS CG  . - A    136 LYS CD  . mod.= 1.014 id.= 1.514 dev=  0.500 sig.= 0.020
A    136 LYS CD  . - A    136 LYS CE  . mod.= 0.968 id.= 1.514 dev=  0.546 sig.= 0.012
A    136 LYS CE  . - A    136 LYS NZ  . mod.= 2.533 id.= 1.482 dev= -1.051 sig.= 0.012
A    136 LYS C   . - A    136 LYS O   . mod.= 1.684 id.= 1.229 dev= -0.455 sig.= 0.012
A    137 PHE N   . - A    137 PHE CA  . mod.= 1.583 id.= 1.453 dev= -0.130 sig.= 0.010
A    137 PHE CA  . - A    137 PHE CB  . mod.= 1.208 id.= 1.531 dev=  0.323 sig.= 0.010
A    137 PHE CA  . - A    137 PHE C   . mod.= 2.091 id.= 1.526 dev= -0.565 sig.= 0.010
A    137 PHE CB  . - A    137 PHE CG  . mod.= 1.803 id.= 1.508 dev= -0.295 sig.= 0.010
A    137 PHE CG  . - A    137 PHE CD2 . mod.= 1.757 id.= 1.385 dev= -0.372 sig.= 0.011
A    137 PHE CD1 . - A    137 PHE CE1 . mod.= 1.201 id.= 1.386 dev=  0.185 sig.= 0.010
A    137 PHE CE1 . - A    137 PHE CZ  . mod.= 1.623 id.= 1.376 dev= -0.247 sig.= 0.012
A    137 PHE CD2 . - A    137 PHE CE2 . mod.= 1.176 id.= 1.386 dev=  0.210 sig.= 0.010
A    137 PHE C   . - A    137 PHE O   . mod.= 1.359 id.= 1.229 dev= -0.130 sig.= 0.012
A    137 PHE C   . - A    138 ASN N   . mod.= 0.983 id.= 1.337 dev=  0.354 sig.= 0.011
A    138 ASN N   . - A    138 ASN CA  . mod.= 1.906 id.= 1.453 dev= -0.453 sig.= 0.010
A    138 ASN CA  . - A    138 ASN C   . mod.= 1.265 id.= 1.533 dev=  0.268 sig.= 0.011
A    138 ASN CB  . - A    138 ASN CG  . mod.= 2.150 id.= 1.514 dev= -0.636 sig.= 0.010
A    138 ASN CG  . - A    138 ASN OD1 . mod.= 0.955 id.= 1.229 dev=  0.274 sig.= 0.012
A    138 ASN C   . - A    138 ASN O   . mod.= 1.858 id.= 1.247 dev= -0.611 sig.= 0.019
A    139 PRO N   . - A    139 PRO CA  . mod.= 1.639 id.= 1.468 dev= -0.171 sig.= 0.015
A    139 PRO N   . - A    139 PRO CD  . mod.= 1.181 id.= 1.468 dev=  0.287 sig.= 0.016
A    139 PRO CA  . - A    139 PRO CB  . mod.= 2.378 id.= 1.534 dev= -0.844 sig.= 0.013
A    139 PRO CA  . - A    139 PRO C   . mod.= 1.681 id.= 1.526 dev= -0.155 sig.= 0.010
A    139 PRO CG  . - A    139 PRO CD  . mod.= 1.947 id.= 1.515 dev= -0.432 sig.= 0.012
A    139 PRO C   . - A    139 PRO O   . mod.= 1.945 id.= 1.229 dev= -0.716 sig.= 0.012
A    140 PRO N   . - A    140 PRO CA  . mod.= 1.849 id.= 1.464 dev= -0.385 sig.= 0.010
A    140 PRO N   . - A    140 PRO CD  . mod.= 1.671 id.= 1.473 dev= -0.198 sig.= 0.011
A    140 PRO CA  . - A    140 PRO CB  . mod.= 1.717 id.= 1.534 dev= -0.183 sig.= 0.013
A    140 PRO CA  . - A    140 PRO C   . mod.= 2.030 id.= 1.526 dev= -0.504 sig.= 0.010
A    140 PRO CB  . - A    140 PRO CG  . mod.= 1.263 id.= 1.508 dev=  0.245 sig.= 0.020
A    140 PRO CG  . - A    140 PRO CD  . mod.= 1.364 id.= 1.515 dev=  0.151 sig.= 0.012
A    140 PRO C   . - A    140 PRO O   . mod.= 1.685 id.= 1.229 dev= -0.456 sig.= 0.012
A    140 PRO C   . - A    141 LYS N   . mod.= 1.136 id.= 1.337 dev=  0.201 sig.= 0.011
A    141 LYS CA  . - A    141 LYS C   . mod.= 1.337 id.= 1.526 dev=  0.189 sig.= 0.010
A    141 LYS CB  . - A    141 LYS CG  . mod.= 1.323 id.= 1.523 dev=  0.200 sig.= 0.012
A    141 LYS CG  . - A    141 LYS CD  . mod.= 2.780 id.= 1.514 dev= -1.266 sig.= 0.020
A    141 LYS CD  . - A    141 LYS CE  . mod.= 2.334 id.= 1.514 dev= -0.820 sig.= 0.012
A    142 VAL N   . - A    142 VAL CA  . mod.= 2.135 id.= 1.453 dev= -0.682 sig.= 0.010
A    142 VAL CA  . - A    142 VAL CB  . mod.= 1.867 id.= 1.541 dev= -0.326 sig.= 0.010
A    142 VAL CA  . - A    142 VAL C   . mod.= 1.271 id.= 1.526 dev=  0.255 sig.= 0.010
A    142 VAL CB  . - A    142 VAL CG1 . mod.= 1.972 id.= 1.521 dev= -0.451 sig.= 0.014
A    142 VAL C   . - A    142 VAL O   . mod.= 1.430 id.= 1.229 dev= -0.201 sig.= 0.012
A    142 VAL C   . - A    143 GLU N   . mod.= 0.498 id.= 1.337 dev=  0.839 sig.= 0.011
A    143 GLU CA  . - A    143 GLU CB  . mod.= 2.025 id.= 1.530 dev= -0.495 sig.= 0.011
A    143 GLU CB  . - A    143 GLU CG  . mod.= 2.407 id.= 1.518 dev= -0.889 sig.= 0.015
A    143 GLU CG  . - A    143 GLU CD  . mod.= 1.231 id.= 1.519 dev=  0.288 sig.= 0.012
A    143 GLU CD  . - A    143 GLU OE2 . mod.= 1.498 id.= 1.247 dev= -0.251 sig.= 0.019
A    143 GLU C   . - A    143 GLU O   . mod.= 1.042 id.= 1.229 dev=  0.187 sig.= 0.012
A    143 GLU C   . - A    144 GLY N   . mod.= 1.174 id.= 1.337 dev=  0.163 sig.= 0.011
A    144 GLY N   . - A    144 GLY CA  . mod.= 1.914 id.= 1.453 dev= -0.461 sig.= 0.010
A    144 GLY C   . - A    144 GLY O   . mod.= 0.979 id.= 1.247 dev=  0.268 sig.= 0.019
A    145 LYS N   . - A    145 LYS CA  . mod.= 0.971 id.= 1.488 dev=  0.517 sig.= 0.011
A    145 LYS CA  . - A    145 LYS CB  . mod.= 0.883 id.= 1.532 dev=  0.649 sig.= 0.010
A    145 LYS CB  . - A    145 LYS CG  . mod.= 1.804 id.= 1.523 dev= -0.281 sig.= 0.012
A    145 LYS CD  . - A    145 LYS CE  . mod.= 1.372 id.= 1.514 dev=  0.142 sig.= 0.012
A    145 LYS CE  . - A    145 LYS NZ  . mod.= 1.907 id.= 1.482 dev= -0.425 sig.= 0.012
A    146 ASP N   . - A    146 ASP CA  . mod.= 0.841 id.= 1.488 dev=  0.647 sig.= 0.010
A    146 ASP CA  . - A    146 ASP CB  . mod.= 1.726 id.= 1.531 dev= -0.195 sig.= 0.011
A    146 ASP CA  . - A    146 ASP C   . mod.= 1.339 id.= 1.526 dev=  0.187 sig.= 0.010
A    146 ASP CG  . - A    146 ASP OD1 . mod.= 1.794 id.= 1.247 dev= -0.547 sig.= 0.019
A    146 ASP C   . - A    146 ASP O   . mod.= 1.428 id.= 1.229 dev= -0.199 sig.= 0.012
A    147 ASP N   . - A    147 ASP CA  . mod.= 1.585 id.= 1.453 dev= -0.132 sig.= 0.010
A    147 ASP CA  . - A    147 ASP CB  . mod.= 1.943 id.= 1.531 dev= -0.412 sig.= 0.011
A    147 ASP CA  . - A    147 ASP C   . mod.= 0.901 id.= 1.526 dev=  0.625 sig.= 0.010
A    147 ASP CB  . - A    147 ASP CG  . mod.= 0.943 id.= 1.519 dev=  0.576 sig.= 0.012
A    147 ASP CG  . - A    147 ASP OD1 . mod.= 2.152 id.= 1.247 dev= -0.905 sig.= 0.019
A    147 ASP C   . - A    147 ASP O   . mod.= 1.028 id.= 1.229 dev=  0.201 sig.= 0.012
A    147 ASP C   . - A    148 VAL N   . mod.= 1.639 id.= 1.337 dev= -0.302 sig.= 0.011
A    148 VAL CA  . - A    148 VAL CB  . mod.= 2.176 id.= 1.541 dev= -0.635 sig.= 0.010
A    148 VAL CA  . - A    148 VAL C   . mod.= 1.354 id.= 1.533 dev=  0.179 sig.= 0.011
A    148 VAL CB  . - A    148 VAL CG2 . mod.= 1.823 id.= 1.521 dev= -0.302 sig.= 0.014
A    148 VAL C   . - A    148 VAL O   . mod.= 1.507 id.= 1.247 dev= -0.260 sig.= 0.019
A    149 THR N   . - A    149 THR CA  . mod.= 1.048 id.= 1.488 dev=  0.440 sig.= 0.011
A    149 THR CA  . - A    149 THR CB  . mod.= 1.314 id.= 1.534 dev=  0.220 sig.= 0.010
A    149 THR CA  . - A    149 THR C   . mod.= 2.086 id.= 1.526 dev= -0.560 sig.= 0.010
A    149 THR CB  . - A    149 THR OG1 . mod.= 1.174 id.= 1.428 dev=  0.254 sig.= 0.010
A    149 THR CB  . - A    149 THR CG2 . mod.= 2.769 id.= 1.513 dev= -1.256 sig.= 0.010
A    149 THR C   . - A    149 THR O   . mod.= 0.711 id.= 1.229 dev=  0.518 sig.= 0.012
A    149 THR C   . - A    150 GLY N   . mod.= 1.154 id.= 1.337 dev=  0.183 sig.= 0.011
A    150 GLY N   . - A    150 GLY CA  . mod.= 1.717 id.= 1.453 dev= -0.264 sig.= 0.010
A    150 GLY CA  . - A    150 GLY C   . mod.= 1.651 id.= 1.519 dev= -0.132 sig.= 0.012
A    150 GLY C   . - A    150 GLY O   . mod.= 1.518 id.= 1.247 dev= -0.271 sig.= 0.019
A    151 GLU N   . - A    151 GLU CA  . mod.= 1.247 id.= 1.488 dev=  0.241 sig.= 0.011
A    151 GLU CA  . - A    151 GLU CB  . mod.= 1.886 id.= 1.530 dev= -0.356 sig.= 0.011
A    151 GLU CA  . - A    151 GLU C   . mod.= 1.626 id.= 1.526 dev= -0.100 sig.= 0.010
A    151 GLU CB  . - A    151 GLU CG  . mod.= 1.873 id.= 1.518 dev= -0.355 sig.= 0.015
A    151 GLU CG  . - A    151 GLU CD  . mod.= 2.023 id.= 1.519 dev= -0.504 sig.= 0.012
A    151 GLU CD  . - A    151 GLU OE1 . mod.= 1.630 id.= 1.247 dev= -0.383 sig.= 0.019
A    151 GLU C   . - A    151 GLU O   . mod.= 1.057 id.= 1.229 dev=  0.172 sig.= 0.012
A    151 GLU C   . - A    152 GLU N   . mod.= 1.634 id.= 1.337 dev= -0.297 sig.= 0.011
A    152 GLU CA  . - A    152 GLU CB  . mod.= 1.682 id.= 1.530 dev= -0.152 sig.= 0.011
A    152 GLU CA  . - A    152 GLU C   . mod.= 1.364 id.= 1.526 dev=  0.162 sig.= 0.010
A    152 GLU CB  . - A    152 GLU CG  . mod.= 2.051 id.= 1.518 dev= -0.533 sig.= 0.015
A    152 GLU CD  . - A    152 GLU OE1 . mod.= 1.484 id.= 1.247 dev= -0.237 sig.= 0.019
A    152 GLU C   . - A    152 GLU O   . mod.= 0.797 id.= 1.229 dev=  0.432 sig.= 0.012
A    153 LEU CA  . - A    153 LEU CB  . mod.= 1.239 id.= 1.532 dev=  0.293 sig.= 0.010
A    153 LEU CA  . - A    153 LEU C   . mod.= 2.206 id.= 1.526 dev= -0.680 sig.= 0.010
A    153 LEU CB  . - A    153 LEU CG  . mod.= 0.702 id.= 1.528 dev=  0.826 sig.= 0.011
A    153 LEU CG  . - A    153 LEU CD1 . mod.= 2.325 id.= 1.521 dev= -0.804 sig.= 0.015
A    153 LEU C   . - A    154 THR N   . mod.= 1.052 id.= 1.337 dev=  0.285 sig.= 0.011
A    154 THR N   . - A    154 THR CA  . mod.= 1.603 id.= 1.453 dev= -0.150 sig.= 0.010
A    154 THR CA  . - A    154 THR CB  . mod.= 1.847 id.= 1.534 dev= -0.313 sig.= 0.010
A    154 THR CA  . - A    154 THR C   . mod.= 2.061 id.= 1.526 dev= -0.535 sig.= 0.010
A    154 THR CB  . - A    154 THR OG1 . mod.= 2.201 id.= 1.428 dev= -0.773 sig.= 0.010
A    154 THR CB  . - A    154 THR CG2 . mod.= 0.924 id.= 1.513 dev=  0.589 sig.= 0.010
A    154 THR C   . - A    154 THR O   . mod.= 1.411 id.= 1.229 dev= -0.182 sig.= 0.012
A    154 THR C   . - A    155 THR N   . mod.= 1.021 id.= 1.337 dev=  0.316 sig.= 0.011
A    155 THR CA  . - A    155 THR CB  . mod.= 1.879 id.= 1.534 dev= -0.345 sig.= 0.010
A    155 THR CA  . - A    155 THR C   . mod.= 1.737 id.= 1.533 dev= -0.204 sig.= 0.011
A    155 THR CB  . - A    155 THR CG2 . mod.= 1.919 id.= 1.513 dev= -0.406 sig.= 0.010
A    156 ARG CA  . - A    156 ARG CB  . mod.= 1.860 id.= 1.532 dev= -0.328 sig.= 0.010
A    156 ARG CA  . - A    156 ARG C   . mod.= 1.747 id.= 1.526 dev= -0.221 sig.= 0.010
A    156 ARG CG  . - A    156 ARG CD  . mod.= 1.997 id.= 1.517 dev= -0.480 sig.= 0.015
A    156 ARG NE  . - A    156 ARG CZ  . mod.= 1.751 id.= 1.328 dev= -0.423 sig.= 0.013
A    156 ARG CZ  . - A    156 ARG NH1 . mod.= 0.744 id.= 1.322 dev=  0.578 sig.= 0.010
A    156 ARG CZ  . - A    156 ARG NH2 . mod.= 1.090 id.= 1.321 dev=  0.231 sig.= 0.011
A    156 ARG C   . - A    156 ARG O   . mod.= 1.009 id.= 1.229 dev=  0.220 sig.= 0.012
A    156 ARG C   . - A    157 LYS N   . mod.= 1.721 id.= 1.337 dev= -0.384 sig.= 0.011
A    157 LYS N   . - A    157 LYS CA  . mod.= 2.219 id.= 1.453 dev= -0.766 sig.= 0.010
A    157 LYS CA  . - A    157 LYS CB  . mod.= 2.489 id.= 1.532 dev= -0.957 sig.= 0.010
A    157 LYS CB  . - A    157 LYS CG  . mod.= 2.453 id.= 1.523 dev= -0.930 sig.= 0.012
A    157 LYS CD  . - A    157 LYS CE  . mod.= 1.355 id.= 1.514 dev=  0.159 sig.= 0.012
A    157 LYS CE  . - A    157 LYS NZ  . mod.= 1.939 id.= 1.482 dev= -0.457 sig.= 0.012
A    157 LYS C   . - A    157 LYS O   . mod.= 0.311 id.= 1.229 dev=  0.918 sig.= 0.012
A    158 ASP N   . - A    158 ASP CA  . mod.= 1.104 id.= 1.453 dev=  0.349 sig.= 0.010
A    158 ASP CA  . - A    158 ASP CB  . mod.= 1.393 id.= 1.531 dev=  0.138 sig.= 0.011
A    158 ASP CA  . - A    158 ASP C   . mod.= 2.036 id.= 1.526 dev= -0.510 sig.= 0.010
A    158 ASP CB  . - A    158 ASP CG  . mod.= 1.152 id.= 1.519 dev=  0.367 sig.= 0.012
A    158 ASP CG  . - A    158 ASP OD1 . mod.= 1.001 id.= 1.247 dev=  0.246 sig.= 0.019
A    158 ASP CG  . - A    158 ASP OD2 . mod.= 1.529 id.= 1.247 dev= -0.282 sig.= 0.019
A    158 ASP C   . - A    158 ASP O   . mod.= 0.899 id.= 1.229 dev=  0.330 sig.= 0.012
A    158 ASP C   . - A    159 ASP N   . mod.= 1.118 id.= 1.337 dev=  0.219 sig.= 0.011
A    159 ASP N   . - A    159 ASP CA  . mod.= 2.167 id.= 1.453 dev= -0.714 sig.= 0.010
A    159 ASP CA  . - A    159 ASP CB  . mod.= 1.726 id.= 1.531 dev= -0.195 sig.= 0.011
A    159 ASP CA  . - A    159 ASP C   . mod.= 1.743 id.= 1.533 dev= -0.210 sig.= 0.011
A    159 ASP CB  . - A    159 ASP CG  . mod.= 0.941 id.= 1.519 dev=  0.578 sig.= 0.012
A    159 ASP CG  . - A    159 ASP OD2 . mod.= 0.961 id.= 1.247 dev=  0.286 sig.= 0.019
A    159 ASP C   . - A    159 ASP O   . mod.= 0.866 id.= 1.247 dev=  0.381 sig.= 0.019
A    160 GLN CA  . - A    160 GLN C   . mod.= 2.224 id.= 1.526 dev= -0.698 sig.= 0.010
A    160 GLN CB  . - A    160 GLN CG  . mod.= 2.765 id.= 1.522 dev= -1.243 sig.= 0.013
A    160 GLN CG  . - A    160 GLN CD  . mod.= 1.917 id.= 1.509 dev= -0.408 sig.= 0.010
A    160 GLN CD  . - A    160 GLN NE2 . mod.= 1.625 id.= 1.323 dev= -0.302 sig.= 0.011
A    160 GLN C   . - A    160 GLN O   . mod.= 0.897 id.= 1.229 dev=  0.332 sig.= 0.012
A    160 GLN C   . - A    161 GLU N   . mod.= 1.069 id.= 1.337 dev=  0.268 sig.= 0.011
A    161 GLU N   . - A    161 GLU CA  . mod.= 2.099 id.= 1.453 dev= -0.646 sig.= 0.010
A    161 GLU CA  . - A    161 GLU CB  . mod.= 1.286 id.= 1.530 dev=  0.244 sig.= 0.011
A    161 GLU CA  . - A    161 GLU C   . mod.= 2.014 id.= 1.526 dev= -0.488 sig.= 0.010
A    161 GLU CB  . - A    161 GLU CG  . mod.= 2.070 id.= 1.518 dev= -0.552 sig.= 0.015
A    161 GLU CG  . - A    161 GLU CD  . mod.= 0.659 id.= 1.519 dev=  0.860 sig.= 0.012
A    161 GLU CD  . - A    161 GLU OE2 . mod.= 1.748 id.= 1.247 dev= -0.501 sig.= 0.019
A    161 GLU C   . - A    161 GLU O   . mod.= 1.588 id.= 1.229 dev= -0.359 sig.= 0.012
A    161 GLU C   . - A    162 GLU N   . mod.= 0.723 id.= 1.337 dev=  0.614 sig.= 0.011
A    162 GLU N   . - A    162 GLU CA  . mod.= 1.918 id.= 1.453 dev= -0.465 sig.= 0.010
A    162 GLU CA  . - A    162 GLU CB  . mod.= 1.978 id.= 1.530 dev= -0.448 sig.= 0.011
A    162 GLU CA  . - A    162 GLU C   . mod.= 2.217 id.= 1.526 dev= -0.691 sig.= 0.010
A    162 GLU CB  . - A    162 GLU CG  . mod.= 1.882 id.= 1.518 dev= -0.364 sig.= 0.015
A    162 GLU CG  . - A    162 GLU CD  . mod.= 1.902 id.= 1.519 dev= -0.383 sig.= 0.012
A    162 GLU CD  . - A    162 GLU OE2 . mod.= 0.609 id.= 1.247 dev=  0.638 sig.= 0.019
A    162 GLU C   . - A    162 GLU O   . mod.= 1.050 id.= 1.229 dev=  0.179 sig.= 0.012
A    162 GLU C   . - A    163 THR N   . mod.= 0.538 id.= 1.337 dev=  0.799 sig.= 0.011
A    163 THR N   . - A    163 THR CA  . mod.= 1.949 id.= 1.453 dev= -0.496 sig.= 0.010
A    163 THR CA  . - A    163 THR C   . mod.= 1.180 id.= 1.533 dev=  0.353 sig.= 0.011
A    163 THR CB  . - A    163 THR OG1 . mod.= 1.233 id.= 1.428 dev=  0.195 sig.= 0.010
A    163 THR CB  . - A    163 THR CG2 . mod.= 2.168 id.= 1.513 dev= -0.655 sig.= 0.010
A    163 THR C   . - A    163 THR O   . mod.= 1.770 id.= 1.247 dev= -0.523 sig.= 0.019
A    164 VAL CA  . - A    164 VAL C   . mod.= 1.647 id.= 1.526 dev= -0.121 sig.= 0.010
A    164 VAL CB  . - A    164 VAL CG1 . mod.= 1.806 id.= 1.521 dev= -0.285 sig.= 0.014
A    164 VAL CB  . - A    164 VAL CG2 . mod.= 2.397 id.= 1.521 dev= -0.876 sig.= 0.014
A    164 VAL C   . - A    164 VAL O   . mod.= 1.475 id.= 1.229 dev= -0.246 sig.= 0.012
A    164 VAL C   . - A    165 ARG N   . mod.= 1.040 id.= 1.337 dev=  0.297 sig.= 0.011
A    165 ARG N   . - A    165 ARG CA  . mod.= 1.791 id.= 1.453 dev= -0.338 sig.= 0.010
A    165 ARG CA  . - A    165 ARG CB  . mod.= 1.910 id.= 1.532 dev= -0.378 sig.= 0.010
A    165 ARG CB  . - A    165 ARG CG  . mod.= 1.353 id.= 1.522 dev=  0.169 sig.= 0.010
A    165 ARG CG  . - A    165 ARG CD  . mod.= 1.106 id.= 1.517 dev=  0.411 sig.= 0.015
A    165 ARG CD  . - A    165 ARG NE  . mod.= 1.760 id.= 1.456 dev= -0.304 sig.= 0.014
A    165 ARG CZ  . - A    165 ARG NH1 . mod.= 1.988 id.= 1.322 dev= -0.666 sig.= 0.010
A    165 ARG CZ  . - A    165 ARG NH2 . mod.= 0.369 id.= 1.321 dev=  0.952 sig.= 0.011
A    165 ARG C   . - A    165 ARG O   . mod.= 1.957 id.= 1.229 dev= -0.728 sig.= 0.012
A    165 ARG C   . - A    166 LYS N   . mod.= 1.041 id.= 1.337 dev=  0.296 sig.= 0.011
A    166 LYS CA  . - A    166 LYS CB  . mod.= 1.672 id.= 1.532 dev= -0.140 sig.= 0.010
A    166 LYS CA  . - A    166 LYS C   . mod.= 1.853 id.= 1.526 dev= -0.327 sig.= 0.010
A    166 LYS CB  . - A    166 LYS CG  . mod.= 1.004 id.= 1.523 dev=  0.519 sig.= 0.012
A    166 LYS CG  . - A    166 LYS CD  . mod.= 2.250 id.= 1.514 dev= -0.736 sig.= 0.020
A    166 LYS CE  . - A    166 LYS NZ  . mod.= 2.114 id.= 1.482 dev= -0.632 sig.= 0.012
A    166 LYS C   . - A    166 LYS O   . mod.= 0.895 id.= 1.229 dev=  0.334 sig.= 0.012
A    166 LYS C   . - A    167 ARG N   . mod.= 1.049 id.= 1.337 dev=  0.288 sig.= 0.011
A    167 ARG N   . - A    167 ARG CA  . mod.= 1.272 id.= 1.453 dev=  0.181 sig.= 0.010
A    167 ARG CA  . - A    167 ARG C   . mod.= 1.941 id.= 1.526 dev= -0.415 sig.= 0.010
A    167 ARG CB  . - A    167 ARG CG  . mod.= 1.649 id.= 1.522 dev= -0.127 sig.= 0.010
A    167 ARG CG  . - A    167 ARG CD  . mod.= 2.203 id.= 1.517 dev= -0.686 sig.= 0.015
A    167 ARG NE  . - A    167 ARG CZ  . mod.= 1.500 id.= 1.328 dev= -0.172 sig.= 0.013
A    167 ARG CZ  . - A    167 ARG NH1 . mod.= 2.060 id.= 1.322 dev= -0.738 sig.= 0.010
A    167 ARG CZ  . - A    167 ARG NH2 . mod.= 1.765 id.= 1.321 dev= -0.444 sig.= 0.011
A    167 ARG C   . - A    167 ARG O   . mod.= 0.679 id.= 1.229 dev=  0.550 sig.= 0.012
A    167 ARG C   . - A    168 LEU N   . mod.= 1.652 id.= 1.337 dev= -0.315 sig.= 0.011
A    168 LEU N   . - A    168 LEU CA  . mod.= 2.391 id.= 1.453 dev= -0.938 sig.= 0.010
A    168 LEU CA  . - A    168 LEU CB  . mod.= 2.410 id.= 1.532 dev= -0.878 sig.= 0.010
A    168 LEU CA  . - A    168 LEU C   . mod.= 0.993 id.= 1.526 dev=  0.533 sig.= 0.010
A    168 LEU CB  . - A    168 LEU CG  . mod.= 0.858 id.= 1.528 dev=  0.670 sig.= 0.011
A    168 LEU CG  . - A    168 LEU CD2 . mod.= 1.913 id.= 1.521 dev= -0.392 sig.= 0.015
A    168 LEU C   . - A    168 LEU O   . mod.= 1.043 id.= 1.229 dev=  0.186 sig.= 0.012
A    168 LEU C   . - A    169 VAL N   . mod.= 1.556 id.= 1.337 dev= -0.219 sig.= 0.011
A    169 VAL N   . - A    169 VAL CA  . mod.= 1.889 id.= 1.453 dev= -0.436 sig.= 0.010
A    169 VAL CA  . - A    169 VAL CB  . mod.= 2.039 id.= 1.541 dev= -0.498 sig.= 0.010
A    169 VAL CB  . - A    169 VAL CG1 . mod.= 1.814 id.= 1.521 dev= -0.293 sig.= 0.014
A    170 GLU N   . - A    170 GLU CA  . mod.= 1.690 id.= 1.488 dev= -0.202 sig.= 0.011
A    170 GLU CA  . - A    170 GLU CB  . mod.= 0.521 id.= 1.530 dev=  1.009 sig.= 0.011
A    170 GLU CA  . - A    170 GLU C   . mod.= 1.773 id.= 1.526 dev= -0.247 sig.= 0.010
A    170 GLU CB  . - A    170 GLU CG  . mod.= 1.893 id.= 1.518 dev= -0.375 sig.= 0.015
A    170 GLU CG  . - A    170 GLU CD  . mod.= 1.739 id.= 1.519 dev= -0.220 sig.= 0.012
A    170 GLU CD  . - A    170 GLU OE1 . mod.= 2.100 id.= 1.247 dev= -0.853 sig.= 0.019
A    170 GLU C   . - A    170 GLU O   . mod.= 1.708 id.= 1.229 dev= -0.479 sig.= 0.012
A    170 GLU C   . - A    171 TYR N   . mod.= 1.091 id.= 1.337 dev=  0.246 sig.= 0.011
A    171 TYR N   . - A    171 TYR CA  . mod.= 1.771 id.= 1.453 dev= -0.318 sig.= 0.010
A    171 TYR CA  . - A    171 TYR CB  . mod.= 1.142 id.= 1.531 dev=  0.389 sig.= 0.010
A    171 TYR CA  . - A    171 TYR C   . mod.= 1.926 id.= 1.526 dev= -0.400 sig.= 0.010
A    171 TYR CB  . - A    171 TYR CG  . mod.= 1.190 id.= 1.508 dev=  0.318 sig.= 0.010
A    171 TYR CG  . - A    171 TYR CD1 . mod.= 1.974 id.= 1.385 dev= -0.589 sig.= 0.011
A    171 TYR CG  . - A    171 TYR CD2 . mod.= 1.644 id.= 1.385 dev= -0.259 sig.= 0.011
A    171 TYR CD1 . - A    171 TYR CE1 . mod.= 1.077 id.= 1.385 dev=  0.308 sig.= 0.010
A    171 TYR CE1 . - A    171 TYR CZ  . mod.= 1.788 id.= 1.383 dev= -0.405 sig.= 0.010
A    171 TYR CZ  . - A    171 TYR OH  . mod.= 1.102 id.= 1.365 dev=  0.263 sig.= 0.012
A    171 TYR CZ  . - A    171 TYR CE2 . mod.= 2.126 id.= 1.383 dev= -0.743 sig.= 0.010
A    171 TYR CE2 . - A    171 TYR CD2 . mod.= 0.905 id.= 1.385 dev=  0.480 sig.= 0.010
A    171 TYR C   . - A    171 TYR O   . mod.= 1.387 id.= 1.229 dev= -0.158 sig.= 0.012
A    171 TYR C   . - A    172 HIS N   . mod.= 0.915 id.= 1.337 dev=  0.422 sig.= 0.011
A    172 HIS N   . - A    172 HIS CA  . mod.= 1.918 id.= 1.453 dev= -0.465 sig.= 0.010
A    172 HIS CA  . - A    172 HIS CB  . mod.= 2.066 id.= 1.535 dev= -0.531 sig.= 0.013
A    172 HIS CA  . - A    172 HIS C   . mod.= 1.150 id.= 1.526 dev=  0.376 sig.= 0.010
A    172 HIS CG  . - A    172 HIS CD2 . mod.= 1.177 id.= 1.350 dev=  0.173 sig.= 0.011
A    172 HIS ND1 . - A    172 HIS CE1 . mod.= 1.649 id.= 1.318 dev= -0.331 sig.= 0.013
A    172 HIS CE1 . - A    172 HIS NE2 . mod.= 1.013 id.= 1.341 dev=  0.328 sig.= 0.020
A    172 HIS NE2 . - A    172 HIS CD2 . mod.= 1.619 id.= 1.369 dev= -0.250 sig.= 0.014
A    172 HIS C   . - A    173 GLN N   . mod.= 1.472 id.= 1.337 dev= -0.135 sig.= 0.011
A    173 GLN N   . - A    173 GLN CA  . mod.= 1.182 id.= 1.453 dev=  0.271 sig.= 0.010
A    173 GLN CA  . - A    173 GLN CB  . mod.= 2.331 id.= 1.530 dev= -0.801 sig.= 0.011
A    173 GLN CA  . - A    173 GLN C   . mod.= 1.216 id.= 1.526 dev=  0.310 sig.= 0.010
A    173 GLN CB  . - A    173 GLN CG  . mod.= 1.686 id.= 1.522 dev= -0.164 sig.= 0.013
A    173 GLN CG  . - A    173 GLN CD  . mod.= 1.208 id.= 1.509 dev=  0.301 sig.= 0.010
A    173 GLN CD  . - A    173 GLN OE1 . mod.= 1.749 id.= 1.229 dev= -0.520 sig.= 0.012
A    173 GLN CD  . - A    173 GLN NE2 . mod.= 1.086 id.= 1.323 dev=  0.237 sig.= 0.011
A    173 GLN C   . - A    173 GLN O   . mod.= 1.593 id.= 1.229 dev= -0.364 sig.= 0.012
A    173 GLN C   . - A    174 MET N   . mod.= 1.695 id.= 1.337 dev= -0.358 sig.= 0.011
A    174 MET N   . - A    174 MET CA  . mod.= 1.074 id.= 1.453 dev=  0.379 sig.= 0.010
A    174 MET CA  . - A    174 MET CB  . mod.= 2.137 id.= 1.532 dev= -0.605 sig.= 0.010
A    174 MET CA  . - A    174 MET C   . mod.= 0.991 id.= 1.526 dev=  0.535 sig.= 0.010
A    174 MET CB  . - A    174 MET CG  . mod.= 1.081 id.= 1.517 dev=  0.436 sig.= 0.020
A    174 MET CG  . - A    174 MET SD  . mod.= 1.397 id.= 1.811 dev=  0.414 sig.= 0.020
A    174 MET SD  . - A    174 MET CE  . mod.= 2.175 id.= 1.792 dev= -0.383 sig.= 0.010
A    174 MET C   . - A    174 MET O   . mod.= 1.451 id.= 1.229 dev= -0.222 sig.= 0.012
A    174 MET C   . - A    175 THR N   . mod.= 1.144 id.= 1.337 dev=  0.193 sig.= 0.011
A    175 THR N   . - A    175 THR CA  . mod.= 2.056 id.= 1.453 dev= -0.603 sig.= 0.010
A    175 THR CA  . - A    175 THR CB  . mod.= 1.211 id.= 1.534 dev=  0.323 sig.= 0.010
A    175 THR CA  . - A    175 THR C   . mod.= 1.893 id.= 1.526 dev= -0.367 sig.= 0.010
A    175 THR CB  . - A    175 THR OG1 . mod.= 0.809 id.= 1.428 dev=  0.619 sig.= 0.010
A    175 THR CB  . - A    175 THR CG2 . mod.= 1.374 id.= 1.513 dev=  0.139 sig.= 0.010
A    175 THR C   . - A    175 THR O   . mod.= 1.676 id.= 1.229 dev= -0.447 sig.= 0.012
A    175 THR C   . - A    176 ALA N   . mod.= 1.182 id.= 1.337 dev=  0.155 sig.= 0.011
A    176 ALA N   . - A    176 ALA CA  . mod.= 1.964 id.= 1.453 dev= -0.511 sig.= 0.010
A    176 ALA CA  . - A    176 ALA CB  . mod.= 1.140 id.= 1.509 dev=  0.369 sig.= 0.014
A    176 ALA CA  . - A    176 ALA C   . mod.= 1.847 id.= 1.526 dev= -0.321 sig.= 0.010
A    176 ALA C   . - A    176 ALA O   . mod.= 1.970 id.= 1.229 dev= -0.741 sig.= 0.012
A    176 ALA C   . - A    177 PRO N   . mod.= 0.607 id.= 1.352 dev=  0.745 sig.= 0.010
A    177 PRO N   . - A    177 PRO CD  . mod.= 1.122 id.= 1.473 dev=  0.351 sig.= 0.011
A    177 PRO CA  . - A    177 PRO CB  . mod.= 2.183 id.= 1.534 dev= -0.649 sig.= 0.013
A    177 PRO CG  . - A    177 PRO CD  . mod.= 2.039 id.= 1.515 dev= -0.524 sig.= 0.012
A    177 PRO C   . - A    177 PRO O   . mod.= 1.954 id.= 1.218 dev= -0.736 sig.= 0.020
A    178 LEU N   . - A    178 LEU CA  . mod.= 1.317 id.= 1.488 dev=  0.171 sig.= 0.011
A    178 LEU CA  . - A    178 LEU CB  . mod.= 1.882 id.= 1.532 dev= -0.350 sig.= 0.010
A    178 LEU CA  . - A    178 LEU C   . mod.= 1.903 id.= 1.533 dev= -0.370 sig.= 0.011
A    178 LEU CB  . - A    178 LEU CG  . mod.= 1.320 id.= 1.528 dev=  0.208 sig.= 0.011
A    178 LEU CG  . - A    178 LEU CD1 . mod.= 1.277 id.= 1.521 dev=  0.244 sig.= 0.015
A    178 LEU C   . - A    178 LEU O   . mod.= 1.056 id.= 1.247 dev=  0.191 sig.= 0.019
A    179 ILE N   . - A    179 ILE CA  . mod.= 1.956 id.= 1.494 dev= -0.462 sig.= 0.010
A    179 ILE CA  . - A    179 ILE CB  . mod.= 2.467 id.= 1.542 dev= -0.925 sig.= 0.011
A    179 ILE CB  . - A    179 ILE CG1 . mod.= 1.339 id.= 1.531 dev=  0.192 sig.= 0.010
A    179 ILE CG1 . - A    179 ILE CD1 . mod.= 1.874 id.= 1.511 dev= -0.363 sig.= 0.020
A    179 ILE C   . - A    179 ILE O   . mod.= 0.843 id.= 1.229 dev=  0.386 sig.= 0.012
A    179 ILE C   . - A    180 GLY N   . mod.= 0.896 id.= 1.337 dev=  0.441 sig.= 0.011
A    180 GLY N   . - A    180 GLY CA  . mod.= 2.013 id.= 1.453 dev= -0.560 sig.= 0.010
A    180 GLY CA  . - A    180 GLY C   . mod.= 0.873 id.= 1.526 dev=  0.653 sig.= 0.010
A    180 GLY C   . - A    180 GLY O   . mod.= 0.961 id.= 1.229 dev=  0.268 sig.= 0.012
A    180 GLY C   . - A    181 TYR N   . mod.= 1.529 id.= 1.337 dev= -0.192 sig.= 0.011
A    181 TYR N   . - A    181 TYR CA  . mod.= 1.921 id.= 1.453 dev= -0.468 sig.= 0.010
A    181 TYR CA  . - A    181 TYR CB  . mod.= 2.267 id.= 1.531 dev= -0.736 sig.= 0.010
A    181 TYR CB  . - A    181 TYR CG  . mod.= 1.053 id.= 1.508 dev=  0.455 sig.= 0.010
A    181 TYR CG  . - A    181 TYR CD1 . mod.= 0.735 id.= 1.385 dev=  0.650 sig.= 0.011
A    181 TYR CG  . - A    181 TYR CD2 . mod.= 2.041 id.= 1.385 dev= -0.656 sig.= 0.011
A    181 TYR CD1 . - A    181 TYR CE1 . mod.= 1.854 id.= 1.385 dev= -0.469 sig.= 0.010
A    181 TYR CE1 . - A    181 TYR CZ  . mod.= 1.189 id.= 1.383 dev=  0.194 sig.= 0.010
A    181 TYR CZ  . - A    181 TYR CE2 . mod.= 1.715 id.= 1.383 dev= -0.332 sig.= 0.010
A    181 TYR CE2 . - A    181 TYR CD2 . mod.= 2.194 id.= 1.385 dev= -0.809 sig.= 0.010
A    181 TYR C   . - A    181 TYR O   . mod.= 1.445 id.= 1.229 dev= -0.216 sig.= 0.012
A    181 TYR C   . - A    182 TYR N   . mod.= 0.872 id.= 1.337 dev=  0.465 sig.= 0.011
A    182 TYR N   . - A    182 TYR CA  . mod.= 2.018 id.= 1.453 dev= -0.565 sig.= 0.010
A    182 TYR CA  . - A    182 TYR CB  . mod.= 0.860 id.= 1.531 dev=  0.671 sig.= 0.010
A    182 TYR CA  . - A    182 TYR C   . mod.= 2.255 id.= 1.526 dev= -0.729 sig.= 0.010
A    182 TYR CG  . - A    182 TYR CD1 . mod.= 2.060 id.= 1.385 dev= -0.675 sig.= 0.011
A    182 TYR CG  . - A    182 TYR CD2 . mod.= 1.127 id.= 1.385 dev=  0.258 sig.= 0.011
A    182 TYR CD1 . - A    182 TYR CE1 . mod.= 1.944 id.= 1.385 dev= -0.559 sig.= 0.010
A    182 TYR CE1 . - A    182 TYR CZ  . mod.= 1.004 id.= 1.383 dev=  0.379 sig.= 0.010
A    182 TYR CZ  . - A    182 TYR CE2 . mod.= 1.623 id.= 1.383 dev= -0.240 sig.= 0.010
A    182 TYR CE2 . - A    182 TYR CD2 . mod.= 2.544 id.= 1.385 dev= -1.159 sig.= 0.010
A    182 TYR C   . - A    182 TYR O   . mod.= 1.602 id.= 1.229 dev= -0.373 sig.= 0.012
A    182 TYR C   . - A    183 SER N   . mod.= 1.019 id.= 1.337 dev=  0.318 sig.= 0.011
A    183 SER N   . - A    183 SER CA  . mod.= 1.586 id.= 1.453 dev= -0.133 sig.= 0.010
A    183 SER CA  . - A    183 SER CB  . mod.= 1.989 id.= 1.507 dev= -0.482 sig.= 0.018
A    183 SER CB  . - A    183 SER OG  . mod.= 1.187 id.= 1.420 dev=  0.233 sig.= 0.014
A    183 SER C   . - A    183 SER O   . mod.= 1.380 id.= 1.229 dev= -0.151 sig.= 0.012
A    183 SER C   . - A    184 LYS N   . mod.= 1.670 id.= 1.337 dev= -0.333 sig.= 0.011
A    184 LYS CA  . - A    184 LYS CB  . mod.= 2.211 id.= 1.532 dev= -0.679 sig.= 0.010
A    184 LYS CA  . - A    184 LYS C   . mod.= 2.183 id.= 1.533 dev= -0.650 sig.= 0.011
A    184 LYS CB  . - A    184 LYS CG  . mod.= 1.687 id.= 1.523 dev= -0.164 sig.= 0.012
A    184 LYS CD  . - A    184 LYS CE  . mod.= 1.847 id.= 1.514 dev= -0.333 sig.= 0.012
A    184 LYS CE  . - A    184 LYS NZ  . mod.= 0.847 id.= 1.482 dev=  0.635 sig.= 0.012
A    184 LYS C   . - A    184 LYS O   . mod.= 0.736 id.= 1.247 dev=  0.511 sig.= 0.019
A    185 GLU N   . - A    185 GLU CA  . mod.= 0.635 id.= 1.488 dev=  0.853 sig.= 0.011
A    185 GLU CA  . - A    185 GLU CB  . mod.= 1.312 id.= 1.530 dev=  0.218 sig.= 0.011
A    185 GLU CA  . - A    185 GLU C   . mod.= 1.950 id.= 1.526 dev= -0.424 sig.= 0.010
A    185 GLU CB  . - A    185 GLU CG  . mod.= 1.694 id.= 1.518 dev= -0.176 sig.= 0.015
A    185 GLU CG  . - A    185 GLU CD  . mod.= 2.587 id.= 1.519 dev= -1.068 sig.= 0.012
A    185 GLU CD  . - A    185 GLU OE1 . mod.= 1.657 id.= 1.247 dev= -0.410 sig.= 0.019
A    185 GLU CD  . - A    185 GLU OE2 . mod.= 0.973 id.= 1.247 dev=  0.274 sig.= 0.019
A    185 GLU C   . - A    185 GLU O   . mod.= 1.422 id.= 1.229 dev= -0.193 sig.= 0.012
A    185 GLU C   . - A    186 ALA N   . mod.= 1.681 id.= 1.337 dev= -0.344 sig.= 0.011
A    186 ALA N   . - A    186 ALA CA  . mod.= 1.242 id.= 1.453 dev=  0.211 sig.= 0.010
A    186 ALA CA  . - A    186 ALA CB  . mod.= 1.686 id.= 1.509 dev= -0.177 sig.= 0.014
A    186 ALA CA  . - A    186 ALA C   . mod.= 2.274 id.= 1.526 dev= -0.748 sig.= 0.010
A    186 ALA C   . - A    186 ALA O   . mod.= 1.564 id.= 1.229 dev= -0.335 sig.= 0.012
A    186 ALA C   . - A    187 GLU N   . mod.= 0.778 id.= 1.337 dev=  0.559 sig.= 0.011
A    187 GLU N   . - A    187 GLU CA  . mod.= 2.389 id.= 1.453 dev= -0.936 sig.= 0.010
A    187 GLU CA  . - A    187 GLU CB  . mod.= 1.706 id.= 1.530 dev= -0.176 sig.= 0.011
A    187 GLU CA  . - A    187 GLU C   . mod.= 0.945 id.= 1.533 dev=  0.588 sig.= 0.011
A    187 GLU CB  . - A    187 GLU CG  . mod.= 1.226 id.= 1.518 dev=  0.292 sig.= 0.015
A    187 GLU CG  . - A    187 GLU CD  . mod.= 2.243 id.= 1.519 dev= -0.724 sig.= 0.012
A    187 GLU CD  . - A    187 GLU OE1 . mod.= 1.053 id.= 1.247 dev=  0.194 sig.= 0.019
A    187 GLU CD  . - A    187 GLU OE2 . mod.= 1.531 id.= 1.247 dev= -0.284 sig.= 0.019
A    187 GLU C   . - A    187 GLU O   . mod.= 0.808 id.= 1.247 dev=  0.439 sig.= 0.019
A    188 ALA N   . - A    188 ALA CA  . mod.= 1.379 id.= 1.482 dev=  0.103 sig.= 0.010
A    188 ALA CA  . - A    188 ALA CB  . mod.= 1.938 id.= 1.509 dev= -0.429 sig.= 0.014
A    188 ALA CA  . - A    188 ALA C   . mod.= 0.975 id.= 1.533 dev=  0.558 sig.= 0.011
A    188 ALA C   . - A    188 ALA O   . mod.= 1.638 id.= 1.247 dev= -0.391 sig.= 0.019
A    189 GLY N   . - A    189 GLY CA  . mod.= 0.964 id.= 1.476 dev=  0.512 sig.= 0.010
A    189 GLY C   . - A    189 GLY O   . mod.= 1.538 id.= 1.229 dev= -0.309 sig.= 0.012
A    189 GLY C   . - A    190 ASN N   . mod.= 1.173 id.= 1.337 dev=  0.164 sig.= 0.011
A    190 ASN N   . - A    190 ASN CA  . mod.= 1.693 id.= 1.453 dev= -0.240 sig.= 0.010
A    190 ASN CA  . - A    190 ASN C   . mod.= 1.307 id.= 1.533 dev=  0.226 sig.= 0.011
A    190 ASN CB  . - A    190 ASN CG  . mod.= 2.006 id.= 1.514 dev= -0.492 sig.= 0.010
A    190 ASN CG  . - A    190 ASN OD1 . mod.= 0.909 id.= 1.229 dev=  0.320 sig.= 0.012
A    190 ASN C   . - A    190 ASN O   . mod.= 1.549 id.= 1.247 dev= -0.302 sig.= 0.019
A    191 THR CA  . - A    191 THR C   . mod.= 1.722 id.= 1.533 dev= -0.189 sig.= 0.011
A    191 THR CB  . - A    191 THR OG1 . mod.= 1.535 id.= 1.428 dev= -0.107 sig.= 0.010
A    191 THR CB  . - A    191 THR CG2 . mod.= 1.687 id.= 1.513 dev= -0.174 sig.= 0.010
A    192 LYS N   . - A    192 LYS CA  . mod.= 1.729 id.= 1.488 dev= -0.241 sig.= 0.011
A    192 LYS CA  . - A    192 LYS CB  . mod.= 1.377 id.= 1.532 dev=  0.155 sig.= 0.010
A    192 LYS CA  . - A    192 LYS C   . mod.= 2.060 id.= 1.526 dev= -0.534 sig.= 0.010
A    192 LYS CB  . - A    192 LYS CG  . mod.= 1.712 id.= 1.523 dev= -0.189 sig.= 0.012
A    192 LYS CD  . - A    192 LYS CE  . mod.= 2.403 id.= 1.514 dev= -0.889 sig.= 0.012
A    192 LYS CE  . - A    192 LYS NZ  . mod.= 2.197 id.= 1.482 dev= -0.715 sig.= 0.012
A    193 TYR CA  . - A    193 TYR CB  . mod.= 2.063 id.= 1.531 dev= -0.532 sig.= 0.010
A    193 TYR CA  . - A    193 TYR C   . mod.= 1.861 id.= 1.533 dev= -0.328 sig.= 0.011
A    193 TYR CB  . - A    193 TYR CG  . mod.= 1.996 id.= 1.508 dev= -0.488 sig.= 0.010
A    193 TYR CG  . - A    193 TYR CD2 . mod.= 1.893 id.= 1.385 dev= -0.508 sig.= 0.011
A    193 TYR CD1 . - A    193 TYR CE1 . mod.= 1.508 id.= 1.385 dev= -0.123 sig.= 0.010
A    193 TYR CE1 . - A    193 TYR CZ  . mod.= 0.973 id.= 1.383 dev=  0.410 sig.= 0.010
A    193 TYR CZ  . - A    193 TYR OH  . mod.= 1.513 id.= 1.365 dev= -0.148 sig.= 0.012
A    193 TYR CE2 . - A    193 TYR CD2 . mod.= 1.238 id.= 1.385 dev=  0.147 sig.= 0.010
A    193 TYR C   . - A    193 TYR O   . mod.= 0.986 id.= 1.247 dev=  0.261 sig.= 0.019
A    194 ALA N   . - A    194 ALA CA  . mod.= 1.023 id.= 1.482 dev=  0.459 sig.= 0.010
A    194 ALA CA  . - A    194 ALA C   . mod.= 1.985 id.= 1.526 dev= -0.459 sig.= 0.010
A    194 ALA C   . - A    194 ALA O   . mod.= 1.684 id.= 1.229 dev= -0.455 sig.= 0.012
A    195 LYS CA  . - A    195 LYS CB  . mod.= 2.033 id.= 1.532 dev= -0.501 sig.= 0.010
A    195 LYS CA  . - A    195 LYS C   . mod.= 1.075 id.= 1.526 dev=  0.451 sig.= 0.010
A    195 LYS CB  . - A    195 LYS CG  . mod.= 1.654 id.= 1.523 dev= -0.131 sig.= 0.012
A    195 LYS CG  . - A    195 LYS CD  . mod.= 2.233 id.= 1.514 dev= -0.719 sig.= 0.020
A    195 LYS CE  . - A    195 LYS NZ  . mod.= 2.197 id.= 1.482 dev= -0.715 sig.= 0.012
A    195 LYS C   . - A    195 LYS O   . mod.= 1.469 id.= 1.229 dev= -0.240 sig.= 0.012
A    195 LYS C   . - A    196 VAL N   . mod.= 1.537 id.= 1.337 dev= -0.200 sig.= 0.011
A    196 VAL N   . - A    196 VAL CA  . mod.= 1.674 id.= 1.453 dev= -0.221 sig.= 0.010
A    196 VAL CA  . - A    196 VAL C   . mod.= 1.299 id.= 1.526 dev=  0.227 sig.= 0.010
A    196 VAL CB  . - A    196 VAL CG1 . mod.= 0.748 id.= 1.521 dev=  0.773 sig.= 0.014
A    196 VAL CB  . - A    196 VAL CG2 . mod.= 1.836 id.= 1.521 dev= -0.315 sig.= 0.014
A    196 VAL C   . - A    196 VAL O   . mod.= 1.656 id.= 1.229 dev= -0.427 sig.= 0.012
A    196 VAL C   . - A    197 ASP N   . mod.= 1.104 id.= 1.337 dev=  0.233 sig.= 0.011
A    197 ASP N   . - A    197 ASP CA  . mod.= 1.936 id.= 1.453 dev= -0.483 sig.= 0.010
A    197 ASP CA  . - A    197 ASP C   . mod.= 1.095 id.= 1.526 dev=  0.431 sig.= 0.010
A    197 ASP CB  . - A    197 ASP CG  . mod.= 1.087 id.= 1.519 dev=  0.432 sig.= 0.012
A    197 ASP CG  . - A    197 ASP OD1 . mod.= 0.887 id.= 1.247 dev=  0.360 sig.= 0.019
A    197 ASP CG  . - A    197 ASP OD2 . mod.= 1.970 id.= 1.247 dev= -0.723 sig.= 0.019
A    197 ASP C   . - A    197 ASP O   . mod.= 1.709 id.= 1.229 dev= -0.480 sig.= 0.012
A    197 ASP C   . - A    198 GLY N   . mod.= 1.117 id.= 1.337 dev=  0.220 sig.= 0.011
A    198 GLY CA  . - A    198 GLY C   . mod.= 2.035 id.= 1.526 dev= -0.509 sig.= 0.010
A    198 GLY C   . - A    199 THR N   . mod.= 1.667 id.= 1.337 dev= -0.330 sig.= 0.011
A    199 THR CB  . - A    199 THR OG1 . mod.= 1.596 id.= 1.428 dev= -0.168 sig.= 0.010
A    199 THR CB  . - A    199 THR CG2 . mod.= 2.037 id.= 1.513 dev= -0.524 sig.= 0.010
A    199 THR C   . - A    199 THR O   . mod.= 1.586 id.= 1.229 dev= -0.357 sig.= 0.012
A    199 THR C   . - A    200 LYS N   . mod.= 1.218 id.= 1.337 dev=  0.119 sig.= 0.011
A    200 LYS CA  . - A    200 LYS CB  . mod.= 1.365 id.= 1.532 dev=  0.167 sig.= 0.010
A    200 LYS CA  . - A    200 LYS C   . mod.= 1.289 id.= 1.526 dev=  0.237 sig.= 0.010
A    200 LYS CB  . - A    200 LYS CG  . mod.= 1.886 id.= 1.523 dev= -0.363 sig.= 0.012
A    200 LYS CG  . - A    200 LYS CD  . mod.= 1.250 id.= 1.514 dev=  0.264 sig.= 0.020
A    200 LYS CD  . - A    200 LYS CE  . mod.= 1.891 id.= 1.514 dev= -0.377 sig.= 0.012
A    200 LYS C   . - A    200 LYS O   . mod.= 1.394 id.= 1.229 dev= -0.165 sig.= 0.012
A    200 LYS C   . - A    201 PRO N   . mod.= 1.102 id.= 1.352 dev=  0.250 sig.= 0.010
A    201 PRO N   . - A    201 PRO CA  . mod.= 2.085 id.= 1.464 dev= -0.621 sig.= 0.010
A    201 PRO N   . - A    201 PRO CD  . mod.= 1.162 id.= 1.473 dev=  0.311 sig.= 0.011
A    201 PRO CA  . - A    201 PRO CB  . mod.= 0.858 id.= 1.534 dev=  0.676 sig.= 0.013
A    201 PRO CA  . - A    201 PRO C   . mod.= 2.253 id.= 1.526 dev= -0.727 sig.= 0.010
A    201 PRO CG  . - A    201 PRO CD  . mod.= 1.972 id.= 1.515 dev= -0.457 sig.= 0.012
A    201 PRO C   . - A    201 PRO O   . mod.= 1.675 id.= 1.229 dev= -0.446 sig.= 0.012
A    201 PRO C   . - A    202 VAL N   . mod.= 0.582 id.= 1.337 dev=  0.755 sig.= 0.011
A    202 VAL N   . - A    202 VAL CA  . mod.= 1.277 id.= 1.453 dev=  0.176 sig.= 0.010
A    202 VAL CA  . - A    202 VAL CB  . mod.= 2.031 id.= 1.541 dev= -0.490 sig.= 0.010
A    202 VAL CA  . - A    202 VAL C   . mod.= 2.028 id.= 1.526 dev= -0.502 sig.= 0.010
A    202 VAL CB  . - A    202 VAL CG1 . mod.= 1.066 id.= 1.521 dev=  0.455 sig.= 0.014
A    202 VAL CB  . - A    202 VAL CG2 . mod.= 1.756 id.= 1.521 dev= -0.235 sig.= 0.014
A    202 VAL C   . - A    202 VAL O   . mod.= 1.601 id.= 1.229 dev= -0.372 sig.= 0.012
A    202 VAL C   . - A    203 ALA N   . mod.= 1.525 id.= 1.337 dev= -0.188 sig.= 0.011
A    203 ALA N   . - A    203 ALA CA  . mod.= 0.974 id.= 1.453 dev=  0.479 sig.= 0.010
A    203 ALA CA  . - A    203 ALA C   . mod.= 1.988 id.= 1.533 dev= -0.455 sig.= 0.011
A    204 GLU N   . - A    204 GLU CA  . mod.= 1.734 id.= 1.488 dev= -0.246 sig.= 0.011
A    204 GLU CA  . - A    204 GLU CB  . mod.= 1.984 id.= 1.530 dev= -0.454 sig.= 0.011
A    204 GLU CA  . - A    204 GLU C   . mod.= 1.021 id.= 1.526 dev=  0.505 sig.= 0.010
A    204 GLU CB  . - A    204 GLU CG  . mod.= 2.134 id.= 1.518 dev= -0.616 sig.= 0.015
A    204 GLU CD  . - A    204 GLU OE2 . mod.= 1.736 id.= 1.247 dev= -0.489 sig.= 0.019
A    204 GLU C   . - A    204 GLU O   . mod.= 1.829 id.= 1.229 dev= -0.600 sig.= 0.012
A    205 VAL N   . - A    205 VAL CA  . mod.= 1.580 id.= 1.453 dev= -0.127 sig.= 0.010
A    205 VAL CA  . - A    205 VAL CB  . mod.= 1.894 id.= 1.541 dev= -0.353 sig.= 0.010
A    205 VAL CB  . - A    205 VAL CG1 . mod.= 1.231 id.= 1.521 dev=  0.290 sig.= 0.014
A    205 VAL CB  . - A    205 VAL CG2 . mod.= 2.144 id.= 1.521 dev= -0.623 sig.= 0.014
A    205 VAL C   . - A    205 VAL O   . mod.= 1.682 id.= 1.247 dev= -0.435 sig.= 0.019
A    206 ARG N   . - A    206 ARG CA  . mod.= 1.641 id.= 1.488 dev= -0.153 sig.= 0.011
A    206 ARG CA  . - A    206 ARG CB  . mod.= 1.162 id.= 1.532 dev=  0.370 sig.= 0.010
A    206 ARG CB  . - A    206 ARG CG  . mod.= 1.885 id.= 1.522 dev= -0.363 sig.= 0.010
A    206 ARG CD  . - A    206 ARG NE  . mod.= 1.744 id.= 1.456 dev= -0.288 sig.= 0.014
A    206 ARG NE  . - A    206 ARG CZ  . mod.= 1.960 id.= 1.328 dev= -0.632 sig.= 0.013
A    206 ARG CZ  . - A    206 ARG NH1 . mod.= 0.934 id.= 1.322 dev=  0.388 sig.= 0.010
A    206 ARG CZ  . - A    206 ARG NH2 . mod.= 1.663 id.= 1.321 dev= -0.342 sig.= 0.011
A    206 ARG C   . - A    206 ARG O   . mod.= 1.473 id.= 1.229 dev= -0.244 sig.= 0.012
A    206 ARG C   . - A    207 ALA N   . mod.= 1.195 id.= 1.337 dev=  0.142 sig.= 0.011
A    207 ALA CA  . - A    207 ALA CB  . mod.= 2.018 id.= 1.509 dev= -0.509 sig.= 0.014
A    207 ALA CA  . - A    207 ALA C   . mod.= 1.225 id.= 1.533 dev=  0.308 sig.= 0.011
A    208 ASP N   . - A    208 ASP CA  . mod.= 1.953 id.= 1.488 dev= -0.465 sig.= 0.010
A    208 ASP CA  . - A    208 ASP CB  . mod.= 1.694 id.= 1.531 dev= -0.163 sig.= 0.011
A    208 ASP CA  . - A    208 ASP C   . mod.= 1.765 id.= 1.533 dev= -0.232 sig.= 0.011
A    208 ASP CB  . - A    208 ASP CG  . mod.= 1.679 id.= 1.519 dev= -0.160 sig.= 0.012
A    208 ASP CG  . - A    208 ASP OD1 . mod.= 0.590 id.= 1.247 dev=  0.657 sig.= 0.019
A    208 ASP C   . - A    208 ASP O   . mod.= 1.591 id.= 1.247 dev= -0.344 sig.= 0.019
A    209 LEU N   . - A    209 LEU CA  . mod.= 1.682 id.= 1.488 dev= -0.194 sig.= 0.011
A    209 LEU CA  . - A    209 LEU CB  . mod.= 2.043 id.= 1.532 dev= -0.511 sig.= 0.010
A    209 LEU CB  . - A    209 LEU CG  . mod.= 1.134 id.= 1.528 dev=  0.394 sig.= 0.011
A    209 LEU CG  . - A    209 LEU CD2 . mod.= 1.883 id.= 1.521 dev= -0.362 sig.= 0.015
A    209 LEU C   . - A    209 LEU O   . mod.= 1.660 id.= 1.229 dev= -0.431 sig.= 0.012
A    209 LEU C   . - A    210 GLU N   . mod.= 1.119 id.= 1.337 dev=  0.218 sig.= 0.011
A    210 GLU CA  . - A    210 GLU C   . mod.= 1.420 id.= 1.526 dev=  0.106 sig.= 0.010
A    210 GLU CB  . - A    210 GLU CG  . mod.= 1.848 id.= 1.518 dev= -0.330 sig.= 0.015
A    210 GLU CG  . - A    210 GLU CD  . mod.= 1.818 id.= 1.519 dev= -0.299 sig.= 0.012
A    210 GLU CD  . - A    210 GLU OE1 . mod.= 1.553 id.= 1.247 dev= -0.306 sig.= 0.019
A    210 GLU CD  . - A    210 GLU OE2 . mod.= 0.819 id.= 1.247 dev=  0.428 sig.= 0.019
A    210 GLU C   . - A    210 GLU O   . mod.= 2.140 id.= 1.229 dev= -0.911 sig.= 0.012
A    211 LYS N   . - A    211 LYS CA  . mod.= 1.331 id.= 1.453 dev=  0.122 sig.= 0.010
A    211 LYS CA  . - A    211 LYS C   . mod.= 2.096 id.= 1.526 dev= -0.570 sig.= 0.010
A    211 LYS CB  . - A    211 LYS CG  . mod.= 0.841 id.= 1.523 dev=  0.682 sig.= 0.012
A    211 LYS CG  . - A    211 LYS CD  . mod.= 1.266 id.= 1.514 dev=  0.248 sig.= 0.020
A    211 LYS CD  . - A    211 LYS CE  . mod.= 1.735 id.= 1.514 dev= -0.221 sig.= 0.012
A    211 LYS CE  . - A    211 LYS NZ  . mod.= 1.859 id.= 1.482 dev= -0.377 sig.= 0.012
A    211 LYS C   . - A    211 LYS O   . mod.= 0.854 id.= 1.229 dev=  0.375 sig.= 0.012
A    211 LYS C   . - A    212 ILE N   . mod.= 1.516 id.= 1.337 dev= -0.179 sig.= 0.011
A    212 ILE N   . - A    212 ILE CA  . mod.= 2.365 id.= 1.453 dev= -0.912 sig.= 0.010
A    212 ILE CA  . - A    212 ILE CB  . mod.= 1.197 id.= 1.542 dev=  0.345 sig.= 0.011
A    212 ILE CG1 . - A    212 ILE CD1 . mod.= 2.002 id.= 1.511 dev= -0.491 sig.= 0.020
A    212 ILE C   . - A    212 ILE O   . mod.= 1.574 id.= 1.247 dev= -0.327 sig.= 0.019
A    213 LEU N   . - A    213 LEU CA  . mod.= 1.602 id.= 1.488 dev= -0.114 sig.= 0.011
A    213 LEU CA  . - A    213 LEU CB  . mod.= 1.657 id.= 1.532 dev= -0.125 sig.= 0.010
A    213 LEU CA  . - A    213 LEU C   . mod.= 1.900 id.= 1.526 dev= -0.374 sig.= 0.010
A    213 LEU CB  . - A    213 LEU CG  . mod.= 1.916 id.= 1.528 dev= -0.388 sig.= 0.011
A    213 LEU CG  . - A    213 LEU CD1 . mod.= 1.982 id.= 1.521 dev= -0.461 sig.= 0.015
A    213 LEU CG  . - A    213 LEU CD2 . mod.= 0.829 id.= 1.521 dev=  0.692 sig.= 0.015
A    213 LEU C   . - A    214 GLY N   . mod.= 1.050 id.= 1.337 dev=  0.287 sig.= 0.011
A    214 GLY N   . - A    214 GLY CA  . mod.= 1.306 id.= 1.453 dev=  0.147 sig.= 0.010
A    214 GLY CA  . - A    214 GLY C   . mod.= 2.373 id.= 1.519 dev= -0.854 sig.= 0.012
A    214 GLY C   . - A    214 GLY O   . mod.= 1.532 id.= 1.231 dev= -0.301 sig.= 0.020

    ****                         Torsion angle outliers                         ****

Torsion angle deviations from the ideal >10.000Sigma will be monitored

A      7 GLY CA    - A      8 ALA CA    mod.=-122.21 id.= 180.00 per.= 1 dev= -57.79 sig.=   5.00
A     15 THR CA    - A     16 GLN CA    mod.=-115.33 id.= 180.00 per.= 1 dev= -64.67 sig.=   5.00
A     22 GLU CA    - A     23 LYS CA    mod.=  86.49 id.= 180.00 per.= 1 dev=  93.51 sig.=   5.00
A     40 LYS CA    - A     41 SER CA    mod.= 119.45 id.= 180.00 per.= 1 dev=  60.55 sig.=   5.00
A     87 PRO CA    - A     88 ARG CA    mod.=  91.38 id.= 180.00 per.= 1 dev=  88.62 sig.=   5.00
A     91 PRO CA    - A     92 GLN CA    mod.= 109.14 id.= 180.00 per.= 1 dev=  70.86 sig.=   5.00
A     94 ASP CA    - A     95 ALA CA    mod.= 111.95 id.= 180.00 per.= 1 dev=  68.05 sig.=   5.00
A    133 TYR CA    - A    134 HIS CA    mod.= -77.21 id.= 180.00 per.= 1 dev=-102.79 sig.=   5.00
A    149 THR CA    - A    150 GLY CA    mod.= 123.24 id.= 180.00 per.= 1 dev=  56.76 sig.=   5.00
A    168 LEU CA    - A    169 VAL CA    mod.=  80.41 id.= 180.00 per.= 1 dev=  99.59 sig.=   5.00
A    176 ALA CA    - A    177 PRO CA    mod.= -69.07 id.= 180.00 per.= 1 dev=-110.93 sig.=   5.00
A    181 TYR CA    - A    182 TYR CA    mod.=  96.50 id.= 180.00 per.= 1 dev=  83.50 sig.=   5.00
A    198 GLY CA    - A    199 THR CA    mod.= 122.44 id.= 180.00 per.= 1 dev=  57.56 sig.=   5.00
A    201 PRO CA    - A    202 VAL CA    mod.= 116.22 id.= 180.00 per.= 1 dev=  63.78 sig.=   5.00
A    202 VAL CA    - A    203 ALA CA    mod.= 120.70 id.= 180.00 per.= 1 dev=  59.30 sig.=   5.00

    ****                         Chiral volume outliers                         ****

Chiral volume deviations from the ideal >10.000Sigma will be monitored

A      1 MET CA    mod.=   0.40 id.=   2.65 dev=  2.251 sig.=  0.200
A      2 ARG CA    mod.=   0.52 id.=   2.54 dev=  2.022 sig.=  0.200
A      4 ILE CB    mod.=   8.60 id.=   2.54 dev= -6.060 sig.=  0.200
A      4 ILE CA    mod.=  -0.54 id.=   2.60 dev=  3.142 sig.=  0.200
A      5 LEU CA    mod.=   6.08 id.=   2.59 dev= -3.497 sig.=  0.200
A     11 ALA CA    mod.=   6.74 id.=   2.49 dev= -4.253 sig.=  0.200
A     13 LYS CA    mod.=  -1.08 id.=   2.54 dev=  3.621 sig.=  0.200
A     18 GLN CA    mod.=  -1.17 id.=   2.54 dev=  3.707 sig.=  0.200
A     19 PHE CA    mod.=   0.21 id.=   2.53 dev=  2.314 sig.=  0.200
A     20 ILE CA    mod.=   0.45 id.=   2.60 dev=  2.154 sig.=  0.200
A     22 GLU CA    mod.=   4.62 id.=   2.60 dev= -2.022 sig.=  0.200
A     26 ILE CB    mod.=   4.83 id.=   2.54 dev= -2.285 sig.=  0.200
A     26 ILE CA    mod.=   0.06 id.=   2.53 dev=  2.471 sig.=  0.200
A     27 PRO CA    mod.=   8.90 id.=   2.74 dev= -6.169 sig.=  0.200
A     28 GLN CA    mod.=   6.40 id.=   2.54 dev= -3.867 sig.=  0.200
A     33 ASP CA    mod.=   0.53 id.=   2.54 dev=  2.007 sig.=  0.200
A     37 ALA CA    mod.=   5.80 id.=   2.54 dev= -3.266 sig.=  0.200
A     41 SER CA    mod.=   0.03 id.=   2.44 dev=  2.415 sig.=  0.200
A     43 SER CA    mod.=   6.65 id.=   2.44 dev= -4.206 sig.=  0.200
A     45 LEU CA    mod.=   5.27 id.=   2.60 dev= -2.668 sig.=  0.200
A     54 ASP CA    mod.=   6.65 id.=   2.48 dev= -4.172 sig.=  0.200
A     60 THR CB    mod.=   0.16 id.=  -2.47 dev= -2.630 sig.=  0.200
A     60 THR CA    mod.=   5.82 id.=   2.49 dev= -3.326 sig.=  0.200
A     63 LEU CA    mod.=   0.28 id.=   2.59 dev=  2.307 sig.=  0.200
A     64 VAL CA    mod.=   6.41 id.=   2.52 dev= -3.887 sig.=  0.200
A     65 ILE CB    mod.=   6.00 id.=   2.54 dev= -3.457 sig.=  0.200
A     65 ILE CA    mod.=   6.86 id.=   2.53 dev= -4.325 sig.=  0.200
A     66 ALA CA    mod.=   0.28 id.=   2.50 dev=  2.222 sig.=  0.200
A     72 ILE CB    mod.=   0.21 id.=   2.54 dev=  2.336 sig.=  0.200
A     77 CYS CA    mod.=  -0.25 id.=  -2.62 dev= -2.370 sig.=  0.200
A     78 ARG CA    mod.=   4.96 id.=   2.60 dev= -2.358 sig.=  0.200
A     83 LEU CA    mod.=   5.12 id.=   2.59 dev= -2.530 sig.=  0.200
A     84 ASP CA    mod.=   7.23 id.=   2.48 dev= -4.756 sig.=  0.200
A     89 THR CA    mod.=   5.08 id.=   2.56 dev= -2.518 sig.=  0.200
A     92 GLN CA    mod.=  -0.89 id.=   2.55 dev=  3.439 sig.=  0.200
A     96 MET CA    mod.=   5.31 id.=   2.58 dev= -2.734 sig.=  0.200
A     98 GLU CA    mod.=   0.24 id.=   2.55 dev=  2.303 sig.=  0.200
A    103 VAL CA    mod.=   0.47 id.=   2.59 dev=  2.126 sig.=  0.200
A    109 PHE CA    mod.=   4.62 id.=   2.52 dev= -2.104 sig.=  0.200
A    114 GLU CA    mod.=   0.54 id.=   2.60 dev=  2.055 sig.=  0.200
A    115 LEU CA    mod.=   4.74 id.=   2.59 dev= -2.154 sig.=  0.200
A    120 ILE CB    mod.=   4.85 id.=   2.54 dev= -2.310 sig.=  0.200
A    139 PRO CA    mod.=   5.52 id.=   2.74 dev= -2.774 sig.=  0.200
A    140 PRO CA    mod.=   5.48 id.=   2.74 dev= -2.748 sig.=  0.200
A    141 LYS CA    mod.=   0.07 id.=   2.54 dev=  2.471 sig.=  0.200
A    147 ASP CA    mod.=  -0.65 id.=   2.48 dev=  3.126 sig.=  0.200
A    151 GLU CA    mod.=  -0.54 id.=   2.60 dev=  3.133 sig.=  0.200
A    154 THR CA    mod.=  -1.87 id.=   2.49 dev=  4.368 sig.=  0.200
A    155 THR CB    mod.=  -4.99 id.=  -2.47 dev=  2.517 sig.=  0.200
A    155 THR CA    mod.=   4.53 id.=   2.50 dev= -2.025 sig.=  0.200
A    157 LYS CA    mod.=   7.64 id.=   2.54 dev= -5.100 sig.=  0.200
A    159 ASP CA    mod.=  -0.59 id.=   2.49 dev=  3.073 sig.=  0.200
A    160 GLN CA    mod.=   4.62 id.=   2.60 dev= -2.024 sig.=  0.200
A    162 GLU CA    mod.=   8.11 id.=   2.54 dev= -5.578 sig.=  0.200
A    165 ARG CA    mod.=  -0.03 id.=   2.54 dev=  2.565 sig.=  0.200
A    167 ARG CA    mod.=  -0.95 id.=   2.54 dev=  3.485 sig.=  0.200
A    174 MET CA    mod.=  -0.48 id.=   2.58 dev=  3.063 sig.=  0.200
A    175 THR CB    mod.=   0.02 id.=  -2.47 dev= -2.487 sig.=  0.200
A    178 LEU CA    mod.=  -1.96 id.=   2.66 dev=  4.616 sig.=  0.200
A    179 ILE CA    mod.=   6.55 id.=   2.60 dev= -3.945 sig.=  0.200
A    181 TYR CA    mod.=   5.59 id.=   2.52 dev= -3.075 sig.=  0.200
A    184 LYS CA    mod.=   6.58 id.=   2.55 dev= -4.029 sig.=  0.200
A    185 GLU CA    mod.=   0.37 id.=   2.60 dev=  2.229 sig.=  0.200
A    194 ALA CA    mod.=  -0.77 id.=   2.54 dev=  3.311 sig.=  0.200
A    199 THR CA    mod.=  -1.25 id.=   2.49 dev=  3.741 sig.=  0.200
A    200 LYS CA    mod.=  -0.05 id.=   2.54 dev=  2.588 sig.=  0.200
A    201 PRO CA    mod.=   0.56 id.=   2.74 dev=  2.175 sig.=  0.200
A    203 ALA CA    mod.=  -2.09 id.=   2.50 dev=  4.592 sig.=  0.200
A    208 ASP CA    mod.=   4.73 id.=   2.55 dev= -2.185 sig.=  0.200
A    209 LEU CA    mod.=   5.02 id.=   2.65 dev= -2.368 sig.=  0.200
A    210 GLU CA    mod.=   0.10 id.=   2.54 dev=  2.434 sig.=  0.200
A    213 LEU CA    mod.=   4.81 id.=   2.65 dev= -2.166 sig.=  0.200

    ****                Large deviation of atoms from planarity                 ****

Deviations from the planarity >10.000Sigma will be monitored
Atom: A      1 MET C     deviation=  -0.32 sigma.=   0.02
Atom: A      2 ARG CD    deviation=  -0.25 sigma.=   0.02
Atom: A      2 ARG CZ    deviation=   0.49 sigma.=   0.02
Atom: A      2 ARG C     deviation=  -0.26 sigma.=   0.02
Atom: A      5 LEU C     deviation=   0.56 sigma.=   0.02
Atom: A      5 LEU O     deviation=  -0.27 sigma.=   0.02
Atom: A      6 LEU C     deviation=  -0.21 sigma.=   0.02
Atom: A     12 GLY C     deviation=  -0.29 sigma.=   0.02
Atom: A     14 GLY C     deviation=   0.22 sigma.=   0.02
Atom: A     15 THR C     deviation=  -0.22 sigma.=   0.02
Atom: A     16 GLN CD    deviation=  -0.25 sigma.=   0.02
Atom: A     19 PHE CB    deviation=   0.22 sigma.=   0.02
Atom: A     19 PHE CG    deviation=  -0.34 sigma.=   0.02
Atom: A     19 PHE CZ    deviation=   0.33 sigma.=   0.02
Atom: A     22 GLU CD    deviation=   0.22 sigma.=   0.02
Atom: A     23 LYS C     deviation=   0.49 sigma.=   0.02
Atom: A     24 TYR N     deviation=  -0.27 sigma.=   0.02
Atom: A     24 TYR CD2   deviation=  -0.37 sigma.=   0.02
Atom: A     24 TYR CE2   deviation=   0.42 sigma.=   0.02
Atom: A     26 ILE C     deviation=   0.43 sigma.=   0.02
Atom: A     27 PRO N     deviation=  -0.20 sigma.=   0.02
Atom: A     27 PRO N     deviation=  -0.30 sigma.=   0.02
Atom: A     28 GLN C     deviation=   0.33 sigma.=   0.02
Atom: A     29 ILE C     deviation=   0.21 sigma.=   0.02
Atom: A     30 SER C     deviation=  -0.42 sigma.=   0.02
Atom: A     30 SER O     deviation=   0.24 sigma.=   0.02
Atom: A     33 ASP C     deviation=   0.32 sigma.=   0.02
Atom: A     36 ARG CZ    deviation=   0.33 sigma.=   0.02
Atom: A     41 SER C     deviation=   0.24 sigma.=   0.02
Atom: A     42 GLY C     deviation=  -0.26 sigma.=   0.02
Atom: A     44 GLU CD    deviation=   0.30 sigma.=   0.02
Atom: A     44 GLU C     deviation=  -0.27 sigma.=   0.02
Atom: A     46 GLY C     deviation=   0.36 sigma.=   0.02
Atom: A     48 GLN CD    deviation=   0.21 sigma.=   0.02
Atom: A     49 ALA C     deviation=  -0.44 sigma.=   0.02
Atom: A     49 ALA O     deviation=   0.26 sigma.=   0.02
Atom: A     51 ASP CG    deviation=  -0.37 sigma.=   0.02
Atom: A     54 ASP CG    deviation=   0.27 sigma.=   0.02
Atom: A     62 GLU CD    deviation=   0.37 sigma.=   0.02
Atom: A     63 LEU C     deviation=  -0.44 sigma.=   0.02
Atom: A     71 ARG CZ    deviation=  -0.47 sigma.=   0.02
Atom: A     71 ARG NE    deviation=   0.40 sigma.=   0.02
Atom: A     71 ARG C     deviation=   0.46 sigma.=   0.02
Atom: A     71 ARG O     deviation=  -0.26 sigma.=   0.02
Atom: A     75 GLU CD    deviation=  -0.23 sigma.=   0.02
Atom: A     78 ARG CZ    deviation=  -0.44 sigma.=   0.02
Atom: A     79 ASN CG    deviation=  -0.23 sigma.=   0.02
Atom: A     81 PHE CD1   deviation=  -0.32 sigma.=   0.02
Atom: A     81 PHE CE1   deviation=   0.35 sigma.=   0.02
Atom: A     83 LEU C     deviation=   0.26 sigma.=   0.02
Atom: A     84 ASP C     deviation=  -0.37 sigma.=   0.02
Atom: A     84 ASP O     deviation=   0.27 sigma.=   0.02
Atom: A     86 PHE CB    deviation=  -0.26 sigma.=   0.02
Atom: A     86 PHE CD1   deviation=   0.30 sigma.=   0.02
Atom: A     90 ILE C     deviation=  -0.24 sigma.=   0.02
Atom: A     91 PRO N     deviation=   0.26 sigma.=   0.02
Atom: A     94 ASP CG    deviation=   0.26 sigma.=   0.02
Atom: A     94 ASP C     deviation=   0.20 sigma.=   0.02
Atom: A     95 ALA C     deviation=  -0.28 sigma.=   0.02
Atom: A     96 MET C     deviation=   0.29 sigma.=   0.02
Atom: A     99 ALA C     deviation=  -0.26 sigma.=   0.02
Atom: A    101 ILE C     deviation=  -0.24 sigma.=   0.02
Atom: A    103 VAL C     deviation=  -0.40 sigma.=   0.02
Atom: A    104 ASP CG    deviation=  -0.21 sigma.=   0.02
Atom: A    105 TYR CD2   deviation=  -0.47 sigma.=   0.02
Atom: A    105 TYR CE2   deviation=   0.39 sigma.=   0.02
Atom: A    105 TYR CZ    deviation=   0.35 sigma.=   0.02
Atom: A    105 TYR OH    deviation=  -0.33 sigma.=   0.02
Atom: A    108 GLU CD    deviation=  -0.23 sigma.=   0.02
Atom: A    108 GLU C     deviation=  -0.35 sigma.=   0.02
Atom: A    109 PHE CG    deviation=   0.43 sigma.=   0.02
Atom: A    109 PHE C     deviation=   0.32 sigma.=   0.02
Atom: A    114 GLU CD    deviation=   0.33 sigma.=   0.02
Atom: A    118 ASP CG    deviation=  -0.24 sigma.=   0.02
Atom: A    123 ARG CD    deviation=  -0.21 sigma.=   0.02
Atom: A    123 ARG CZ    deviation=   0.22 sigma.=   0.02
Atom: A    123 ARG NH1   deviation=   0.22 sigma.=   0.02
Atom: A    124 ARG CZ    deviation=   0.30 sigma.=   0.02
Atom: A    124 ARG NE    deviation=  -0.21 sigma.=   0.02
Atom: A    124 ARG NH1   deviation=  -0.25 sigma.=   0.02
Atom: A    126 HIS ND1   deviation=  -0.23 sigma.=   0.02
Atom: A    126 HIS CE1   deviation=   0.35 sigma.=   0.02
Atom: A    126 HIS NE2   deviation=  -0.28 sigma.=   0.02
Atom: A    127 ALA C     deviation=  -0.23 sigma.=   0.02
Atom: A    128 PRO N     deviation=   0.30 sigma.=   0.02
Atom: A    130 GLY CA    deviation=  -0.28 sigma.=   0.02
Atom: A    130 GLY C     deviation=   0.48 sigma.=   0.02
Atom: A    131 ARG CZ    deviation=   0.26 sigma.=   0.02
Atom: A    131 ARG C     deviation=  -0.22 sigma.=   0.02
Atom: A    133 TYR CD2   deviation=  -0.46 sigma.=   0.02
Atom: A    133 TYR CE2   deviation=   0.54 sigma.=   0.02
Atom: A    133 TYR CZ    deviation=   0.20 sigma.=   0.02
Atom: A    133 TYR OH    deviation=  -0.38 sigma.=   0.02
Atom: A    133 TYR C     deviation=   0.27 sigma.=   0.02
Atom: A    134 HIS C     deviation=  -0.26 sigma.=   0.02
Atom: A    136 LYS C     deviation=  -0.31 sigma.=   0.02
Atom: A    137 PHE C     deviation=  -0.27 sigma.=   0.02
Atom: A    139 PRO C     deviation=   0.26 sigma.=   0.02
Atom: A    140 PRO N     deviation=  -0.27 sigma.=   0.02
Atom: A    147 ASP CG    deviation=  -0.28 sigma.=   0.02
Atom: A    152 GLU CD    deviation=   0.25 sigma.=   0.02
Atom: A    156 ARG CD    deviation=  -0.21 sigma.=   0.02
Atom: A    159 ASP CG    deviation=  -0.24 sigma.=   0.02
Atom: A    162 GLU CD    deviation=  -0.28 sigma.=   0.02
Atom: A    162 GLU OE2   deviation=   0.21 sigma.=   0.02
Atom: A    164 VAL C     deviation=  -0.21 sigma.=   0.02
Atom: A    167 ARG CZ    deviation=  -0.57 sigma.=   0.02
Atom: A    167 ARG NE    deviation=   0.36 sigma.=   0.02
Atom: A    168 LEU C     deviation=  -0.31 sigma.=   0.02
Atom: A    171 TYR CB    deviation=  -0.35 sigma.=   0.02
Atom: A    171 TYR CD1   deviation=   0.26 sigma.=   0.02
Atom: A    171 TYR CD2   deviation=   0.44 sigma.=   0.02
Atom: A    171 TYR CZ    deviation=  -0.33 sigma.=   0.02
Atom: A    172 HIS CG    deviation=   0.21 sigma.=   0.02
Atom: A    173 GLN C     deviation=   0.28 sigma.=   0.02
Atom: A    174 MET C     deviation=  -0.30 sigma.=   0.02
Atom: A    175 THR C     deviation=   0.26 sigma.=   0.02
Atom: A    181 TYR CE1   deviation=   0.29 sigma.=   0.02
Atom: A    181 TYR CE2   deviation=   0.27 sigma.=   0.02
Atom: A    181 TYR CZ    deviation=  -0.28 sigma.=   0.02
Atom: A    182 TYR CE1   deviation=   0.34 sigma.=   0.02
Atom: A    182 TYR CE2   deviation=   0.31 sigma.=   0.02
Atom: A    182 TYR CZ    deviation=  -0.20 sigma.=   0.02
Atom: A    182 TYR OH    deviation=  -0.38 sigma.=   0.02
Atom: A    183 SER C     deviation=  -0.36 sigma.=   0.02
Atom: A    185 GLU C     deviation=   0.21 sigma.=   0.02
Atom: A    187 GLU CD    deviation=   0.30 sigma.=   0.02
Atom: A    187 GLU OE1   deviation=  -0.20 sigma.=   0.02
Atom: A    193 TYR CB    deviation=   0.26 sigma.=   0.02
Atom: A    193 TYR CG    deviation=  -0.48 sigma.=   0.02
Atom: A    193 TYR CZ    deviation=   0.31 sigma.=   0.02
Atom: A    194 ALA C     deviation=  -0.37 sigma.=   0.02
Atom: A    204 GLU CD    deviation=   0.37 sigma.=   0.02
Atom: A    206 ARG CD    deviation=  -0.29 sigma.=   0.02
Atom: A    206 ARG NE    deviation=   0.31 sigma.=   0.02
Atom: A    206 ARG C     deviation=   0.22 sigma.=   0.02
Atom: A    210 GLU CD    deviation=   0.37 sigma.=   0.02
Atom: A    211 LYS C     deviation=   0.33 sigma.=   0.02
Atom: A    211 LYS O     deviation=  -0.22 sigma.=   0.02

 Limits of asymmetric unit      : 1.00 1.00 1.00
 Grid spacing to be used        :    88   88   88
 Maximuum H,K,L                 :    17   17   17
 Minimum acceptable grid spacing:    58   58   58
 Weight matrix   1.7405076E-02
 Actual weight    13.76578      is applied to the X-ray term
Norm of X_ray positional gradient                122.
Norm of Geom. positional gradient               0.308E+04
Norm of X_ray B-factor gradient                  110.
Norm of Geom. B-factor gradient                  0.00
Product of X_ray and Geom posit. gradients      0.175E+09
 Cosine of angle between them                       0.094
Product of X_ray and Geom B-fact gradients       0.00
 Cosine of angle between them                       0.000


Residuals: XRAY=    -0.4658E+07 GEOM=     0.1355E+07 TOTAL=    -0.3302E+07
 function value   -3302201.    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  1615     0.411     0.012
Bond angles  : refined atoms                   2067    24.414     1.658
Torsion angles, period  1. refined              148    33.043     5.000
Torsion angles, period  2. refined               88    43.407    22.386
Torsion angles, period  3. refined              313    30.488    15.000
Torsion angles, period  4. refined               13    24.322    15.000
Chiral centres: refined atoms                   219     2.033     0.200
Planar groups: refined atoms                   1007     0.141     0.020
VDW repulsions: refined_atoms                  2246     0.613     0.200
VDW; torsion: refined_atoms                    1832     0.511     0.200
HBOND: refined_atoms                            198     0.392     0.200
M. chain bond B values: refined atoms           790     0.000     4.000
M. chain angle B values: refined atoms          872     0.000     6.000
S. chain bond B values: refined atoms           825     0.000     4.000
S. chain angle B values: refined atoms         1195     0.000     6.000
Long range B values: refined atoms             2559     0.000    54.496
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     3.0091, B  =   39.4193
Overall anisotropic scale factors
   B11 =  -0.05 B22 =  -1.84 B33 =   1.89 B12 =   0.37 B13 =  -0.11 B23 =   0.45
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1. M(Rfactor) v. resln :N:1,6,7:
:Cycle    1. M(Fobs) and M(Fc) v. resln :N:1,4,5:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used $$
$$
 0.001     125 100.00   459.5   476.7  0.07  0.07
 0.004     184 100.00   175.6   168.8  0.12  0.12
 0.006     285 100.00   140.2   132.2  0.15  0.15
 0.009     301 100.00   118.9   109.9  0.19  0.19
 0.011     351 100.00    94.6    88.1  0.22  0.22
 0.014     361 100.00    82.8    76.6  0.25  0.25
 0.016     384 100.00    72.5    66.2  0.27  0.27
 0.019     493 100.00    65.2    59.9  0.30  0.30
 0.021     471 100.00    61.7    56.2  0.33  0.33
 0.023     486 100.00    55.3    52.4  0.32  0.32
 0.026     511 100.00    53.0    52.8  0.35  0.35
 0.028     582 100.00    50.5    50.8  0.36  0.36
 0.031     543 100.00    51.0    52.9  0.32  0.32
 0.033     616 100.00    52.2    52.2  0.32  0.32
 0.036     589 100.00    52.9    52.1  0.31  0.31
 0.038     636 100.00    53.9    53.2  0.29  0.29
 0.041     699 100.00    52.6    49.7  0.30  0.30
 0.043     658 100.00    53.7    48.2  0.31  0.31
 0.046     663 100.00    53.0    46.7  0.31  0.31
 0.048     749 100.00    52.6    45.2  0.30  0.30
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle    1. FSC and  Fom(<cos(DelPhi)>-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8,9,10:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCwork CorrFofcWork$$
 $$
  0.0014    125   0.997      0   0.000    125   0.997  0.990  0.9990  0.9988
  0.0039    184   0.994      0   0.000    184   0.994  1.031  0.9867  0.9657
  0.0063    285   0.992      0   0.000    285   0.992  1.035  0.9742  0.9484
  0.0088    301   0.991      0   0.000    301   0.991  1.030  0.9585  0.9075
  0.0112    339   0.991      0   0.000    339   0.991  1.012  0.9472  0.8772
  0.0137    361   0.990      0   0.000    361   0.990  0.982  0.9203  0.8250
  0.0161    384   0.989      0   0.000    384   0.989  0.970  0.8909  0.7918
  0.0186    493   0.989      0   0.000    493   0.989  0.952  0.8824  0.7424
  0.0210    471   0.989      0   0.000    471   0.989  0.936  0.8660  0.6831
  0.0235    486   0.989      0   0.000    486   0.989  0.887  0.8507  0.6974
  0.0259    511   0.989      0   0.000    511   0.989  0.821  0.8252  0.6222
  0.0284    582   0.989      0   0.000    582   0.989  0.812  0.8234  0.6366
  0.0308    543   0.989      0   0.000    543   0.989  0.831  0.8493  0.7075
  0.0333    616   0.989      0   0.000    616   0.989  0.851  0.8609  0.7229
  0.0358    585   0.989      0   0.000    585   0.989  0.877  0.8686  0.7181
  0.0382    636   0.989      0   0.000    636   0.989  0.896  0.8823  0.7341
  0.0407    699   0.989      0   0.000    699   0.989  0.932  0.8834  0.7341
  0.0431    658   0.989      0   0.000    658   0.989  0.979  0.8853  0.7368
  0.0456    663   0.989      0   0.000    663   0.989  0.987  0.8795  0.7249
  0.0480    768   0.989      0   0.000    768   0.989  1.016  0.8780  0.7259
 $$
Resolution limits                    =     75.000     4.506
Number of used reflections           =       9671
Percentage observed                  =   100.0000
Percentage of free reflections       =     0.0000
Overall R factor                     =     0.2599
Average Fourier shell correlation    =     0.8817
Overall weighted R factor            =     0.2599
Overall weighted R2 factor           =     0.2109
Average correlation coefficient      =     0.7445
Overall correlation coefficient      =     0.9660
Cruickshanks DPI for coordinate error=     0.8633
Overall figure of merit              =     0.9895
ML based su of positional parameters =     0.4862
ML based su of thermal parameters    =    39.8978
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Not converging with gamma equal   0.0000000E+00
 Trying gamma equal   5.2499998E-02
 Not converging with gamma equal   5.2499998E-02
 Trying gamma equal   0.1076250    
 Gamma decreased to   9.6599996E-02
 fvalues   -338343.3       1355359.      -3302201.      1.0000000E+32


     CGMAT cycle number =      2

 Weight matrix   4.3034360E-02
 Actual weight    13.76578      is applied to the X-ray term


 function value   -4628766.    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  1615     0.099     0.012
Bond angles  : refined atoms                   2067    10.887     1.658
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     3.0035, B  =   22.0581
Overall anisotropic scale factors
   B11 =   0.05 B22 =  -1.67 B33 =   1.62 B12 =   0.28 B13 =   0.14 B23 =   0.09
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1788
Average Fourier shell correlation    =     0.9513
Average correlation coefficient      =     0.8864
Overall figure of merit              =     0.9910
-----------------------------------------------------------------------------
 Trying gamma equal   9.6599996E-02
 Gamma decreased to   8.6577266E-02
 fvalues   -345797.7       131410.0      -4628766.      -3302201.    


     CGMAT cycle number =      3

    ****                         Bond distance outliers                         ****

Bond distance deviations from the ideal >10.000Sigma will be monitored

A      6 LEU C   . - A      6 LEU O   . mod.= 1.360 id.= 1.229 dev= -0.131 sig.= 0.012
A     17 ALA C   . - A     17 ALA O   . mod.= 1.447 id.= 1.229 dev= -0.218 sig.= 0.012
A     21 MET C   . - A     21 MET O   . mod.= 1.453 id.= 1.247 dev= -0.206 sig.= 0.019
A     24 TYR CB  . - A     24 TYR CG  . mod.= 1.628 id.= 1.508 dev= -0.120 sig.= 0.010
A     47 LYS C   . - A     47 LYS O   . mod.= 1.052 id.= 1.247 dev=  0.195 sig.= 0.019
A     53 MET C   . - A     53 MET O   . mod.= 1.416 id.= 1.229 dev= -0.187 sig.= 0.012
A     58 LEU CG  . - A     58 LEU CD2 . mod.= 2.071 id.= 1.521 dev= -0.550 sig.= 0.015
A     69 LYS C   . - A     69 LYS O   . mod.= 1.456 id.= 1.247 dev= -0.209 sig.= 0.019
A     74 GLN CA  . - A     74 GLN CB  . mod.= 1.661 id.= 1.530 dev= -0.131 sig.= 0.011
A     75 GLU C   . - A     76 ASP N   . mod.= 1.460 id.= 1.337 dev= -0.123 sig.= 0.011
A     81 PHE CG  . - A     81 PHE CD2 . mod.= 1.500 id.= 1.385 dev= -0.115 sig.= 0.011
A     86 PHE CD1 . - A     86 PHE CE1 . mod.= 1.520 id.= 1.386 dev= -0.134 sig.= 0.010
A     87 PRO C   . - A     88 ARG N   . mod.= 1.469 id.= 1.337 dev= -0.132 sig.= 0.011
A     88 ARG CZ  . - A     88 ARG NH1 . mod.= 1.543 id.= 1.322 dev= -0.221 sig.= 0.010
A     90 ILE CG1 . - A     90 ILE CD1 . mod.= 1.197 id.= 1.511 dev=  0.314 sig.= 0.020
A    115 LEU C   . - A    115 LEU O   . mod.= 1.351 id.= 1.229 dev= -0.122 sig.= 0.012
A    117 VAL CA  . - A    117 VAL CB  . mod.= 1.647 id.= 1.541 dev= -0.106 sig.= 0.010
A    127 ALA C   . - A    127 ALA O   . mod.= 1.410 id.= 1.229 dev= -0.181 sig.= 0.012
A    146 ASP C   . - A    147 ASP N   . mod.= 1.462 id.= 1.337 dev= -0.125 sig.= 0.011
A    147 ASP C   . - A    147 ASP O   . mod.= 1.397 id.= 1.229 dev= -0.168 sig.= 0.012
A    148 VAL CB  . - A    148 VAL CG2 . mod.= 1.684 id.= 1.521 dev= -0.163 sig.= 0.014
A    152 GLU CD  . - A    152 GLU OE1 . mod.= 1.513 id.= 1.247 dev= -0.266 sig.= 0.019
A    156 ARG CG  . - A    156 ARG CD  . mod.= 1.668 id.= 1.517 dev= -0.151 sig.= 0.015
A    166 LYS C   . - A    166 LYS O   . mod.= 1.386 id.= 1.229 dev= -0.157 sig.= 0.012
A    167 ARG C   . - A    167 ARG O   . mod.= 1.372 id.= 1.229 dev= -0.143 sig.= 0.012
A    170 GLU CA  . - A    170 GLU CB  . mod.= 1.656 id.= 1.530 dev= -0.126 sig.= 0.011
A    171 TYR CE2 . - A    171 TYR CD2 . mod.= 1.488 id.= 1.385 dev= -0.103 sig.= 0.010
A    185 GLU C   . - A    185 GLU O   . mod.= 1.371 id.= 1.229 dev= -0.142 sig.= 0.012
A    200 LYS CE  . - A    200 LYS NZ  . mod.= 1.602 id.= 1.482 dev= -0.120 sig.= 0.012
A    203 ALA C   . - A    203 ALA O   . mod.= 1.541 id.= 1.247 dev= -0.294 sig.= 0.019
A    206 ARG C   . - A    206 ARG O   . mod.= 1.456 id.= 1.229 dev= -0.227 sig.= 0.012
A    212 ILE CG1 . - A    212 ILE CD1 . mod.= 1.762 id.= 1.511 dev= -0.251 sig.= 0.020
A    214 GLY C   . - A    214 GLY O   . mod.= 1.469 id.= 1.231 dev= -0.238 sig.= 0.020
A    214 GLY C   . - A    214 GLY OXT . mod.= 1.441 id.= 1.231 dev= -0.210 sig.= 0.020

    ****                         Torsion angle outliers                         ****

Torsion angle deviations from the ideal >10.000Sigma will be monitored

A    112 PRO CA    - A    113 ASP CA    mod.= -61.08 id.=   0.00 per.= 1 dev=  61.08 sig.=   5.00
A    173 GLN CA    - A    174 MET CA    mod.= 129.34 id.=   0.00 per.= 1 dev=-129.34 sig.=   5.00
A    209 LEU CA    - A    210 GLU CA    mod.=  69.97 id.=   0.00 per.= 1 dev= -69.97 sig.=   5.00

    ****                         Chiral volume outliers                         ****

Chiral volume deviations from the ideal >10.000Sigma will be monitored

A      4 ILE CA    mod.=  -2.03 id.=   2.60 dev=  4.637 sig.=  0.200
A     92 GLN CA    mod.=  -0.86 id.=   2.55 dev=  3.413 sig.=  0.200
A    174 MET CA    mod.=  -0.51 id.=   2.58 dev=  3.090 sig.=  0.200
A    178 LEU CA    mod.=   0.53 id.=   2.66 dev=  2.130 sig.=  0.200
A    203 ALA CA    mod.=  -1.50 id.=   2.50 dev=  3.999 sig.=  0.200
A    210 GLU CA    mod.=  -1.68 id.=   2.54 dev=  4.217 sig.=  0.200

    ****                Large deviation of atoms from planarity                 ****

Deviations from the planarity >10.000Sigma will be monitored
Atom: A      6 LEU C     deviation=  -0.21 sigma.=   0.02
Atom: A     17 ALA C     deviation=  -0.22 sigma.=   0.02
Atom: A     18 GLN C     deviation=   0.22 sigma.=   0.02
Atom: A     24 TYR CG    deviation=  -0.25 sigma.=   0.02
Atom: A     53 MET C     deviation=   0.26 sigma.=   0.02
Atom: A     70 GLU CD    deviation=  -0.22 sigma.=   0.02
Atom: A     86 PHE CD1   deviation=   0.23 sigma.=   0.02
Atom: A     87 PRO C     deviation=   0.23 sigma.=   0.02
Atom: A    143 GLU CD    deviation=  -0.21 sigma.=   0.02
Atom: A    161 GLU C     deviation=   0.30 sigma.=   0.02
Atom: A    172 HIS ND1   deviation=  -0.21 sigma.=   0.02
Atom: A    172 HIS CE1   deviation=   0.25 sigma.=   0.02
Atom: A    181 TYR C     deviation=  -0.24 sigma.=   0.02
Atom: A    192 LYS C     deviation=  -0.23 sigma.=   0.02
Atom: A    206 ARG CZ    deviation=   0.27 sigma.=   0.02

    ****                              VDW outliers                              ****

VDW deviations from the ideal >10.000Sigma or dist <  1.000 will be monitored

A      9 PRO C   . - A     10 GLY N   . mod.= 1.301 id.= 3.350 dev= -2.05 sig.= 0.20 sym.=  1  0  0  0 ncs  -1 type =  1
A      9 PRO C   . - A     10 GLY N   . mod.= 1.301 id.= 3.350 dev= -2.05 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1
A     21 MET C   . - A     22 GLU N   . mod.= 1.315 id.= 3.350 dev= -2.04 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1
A     21 MET C   . - A     22 GLU N   . mod.= 1.315 id.= 3.350 dev= -2.04 sig.= 0.20 sym.=  1  0  0  0 ncs  -1 type =  1
A     79 ASN C   . - A     80 GLY N   . mod.= 1.265 id.= 3.350 dev= -2.09 sig.= 0.20 sym.=  1  0  0  0 ncs  -1 type =  1
A     79 ASN C   . - A     80 GLY N   . mod.= 1.265 id.= 3.350 dev= -2.09 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1
A    116 ILE C   . - A    117 VAL N   . mod.= 1.109 id.= 3.350 dev= -2.24 sig.= 0.20 sym.=  1  0  0  0 ncs  -1 type =  1
A    116 ILE C   . - A    117 VAL N   . mod.= 1.109 id.= 3.350 dev= -2.24 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1
A    184 LYS C   . - A    185 GLU N   . mod.= 1.077 id.= 3.350 dev= -2.27 sig.= 0.20 sym.=  1  0  0  0 ncs  -1 type =  1
A    184 LYS C   . - A    185 GLU N   . mod.= 1.077 id.= 3.350 dev= -2.27 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1
A    193 TYR C   . - A    194 ALA N   . mod.= 1.192 id.= 3.350 dev= -2.16 sig.= 0.20 sym.=  1  0  0  0 ncs  -1 type =  1
A    193 TYR C   . - A    194 ALA N   . mod.= 1.192 id.= 3.350 dev= -2.16 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 Limits of asymmetric unit      : 1.00 1.00 1.00
 Grid spacing to be used        :    88   88   88
 Maximuum H,K,L                 :    17   17   17
 Minimum acceptable grid spacing:    58   58   58
 Weight matrix   0.1266218    
 Actual weight    13.76578      is applied to the X-ray term
Norm of X_ray positional gradient                220.
Norm of Geom. positional gradient                248.
Norm of X_ray B-factor gradient                  223.
Norm of Geom. B-factor gradient                  55.7
Product of X_ray and Geom posit. gradients     -0.162E+08
 Cosine of angle between them                      -0.060
Product of X_ray and Geom B-fact gradients      0.382E+07
 Cosine of angle between them                       0.185


Residuals: XRAY=    -0.4886E+07 GEOM=     0.5235E+05 TOTAL=    -0.4834E+07
 function value   -4833523.    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  1615     0.048     0.012
Bond angles  : refined atoms                   2067     6.343     1.658
Torsion angles, period  1. refined              148    19.897     5.000
Torsion angles, period  2. refined               88    33.675    22.386
Torsion angles, period  3. refined              313    25.660    15.000
Torsion angles, period  4. refined               13    23.119    15.000
Chiral centres: refined atoms                   219     0.718     0.200
Planar groups: refined atoms                   1007     0.050     0.020
VDW repulsions: refined_atoms                  2460     0.625     0.200
VDW; torsion: refined_atoms                    1694     0.389     0.200
HBOND: refined_atoms                            258     0.430     0.200
M. chain bond B values: refined atoms           790     8.444     7.255
M. chain angle B values: refined atoms          872    12.163    10.884
S. chain bond B values: refined atoms           825     8.794     7.200
S. chain angle B values: refined atoms         1195    13.561    10.824
Long range B values: refined atoms             2678    16.672    99.262
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     2.9461, B  =   11.6605
Overall anisotropic scale factors
   B11 =   0.28 B22 =  -1.48 B33 =   1.20 B12 =   0.16 B13 =   0.56 B23 =  -0.41
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle    3. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    3. M(Rfactor) v. resln :N:1,6,7:
:Cycle    3. M(Fobs) and M(Fc) v. resln :N:1,4,5:
:Cycle    3. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used $$
$$
 0.001     125 100.00   469.3   484.7  0.04  0.04
 0.004     184 100.00   179.4   177.8  0.05  0.05
 0.006     285 100.00   143.2   138.1  0.08  0.08
 0.009     301 100.00   121.5   115.5  0.11  0.11
 0.011     351 100.00    96.6    91.8  0.12  0.12
 0.014     361 100.00    84.6    81.2  0.11  0.11
 0.016     384 100.00    74.1    71.0  0.12  0.12
 0.019     493 100.00    66.6    64.7  0.11  0.11
 0.021     471 100.00    63.1    61.7  0.11  0.11
 0.023     486 100.00    56.5    56.0  0.12  0.12
 0.026     511 100.00    54.1    55.4  0.12  0.12
 0.028     582 100.00    51.6    53.8  0.14  0.14
 0.031     543 100.00    52.1    54.5  0.13  0.13
 0.033     616 100.00    53.3    55.2  0.13  0.13
 0.036     589 100.00    54.0    55.7  0.12  0.12
 0.038     636 100.00    55.1    55.6  0.11  0.11
 0.041     699 100.00    53.8    54.3  0.11  0.11
 0.043     658 100.00    54.8    53.5  0.12  0.12
 0.046     663 100.00    54.1    51.9  0.13  0.13
 0.048     749 100.00    53.7    49.8  0.16  0.16
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle    3. FSC and  Fom(<cos(DelPhi)>-acentric, centric, overall v resln:
 $GRAPHS:Cycle    3. M(Fom) v. resln :N:1,3,5,7,8,9,10:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCwork CorrFofcWork$$
 $$
  0.0014    125   0.998      0   0.000    125   0.998  0.984  0.9996  0.9996
  0.0039    184   0.997      0   0.000    184   0.997  1.008  0.9965  0.9921
  0.0063    285   0.995      0   0.000    285   0.995  1.030  0.9939  0.9878
  0.0088    301   0.995      0   0.000    301   0.995  1.041  0.9901  0.9756
  0.0112    339   0.994      0   0.000    339   0.994  1.041  0.9882  0.9717
  0.0137    361   0.994      0   0.000    361   0.994  1.034  0.9882  0.9717
  0.0161    384   0.994      0   0.000    384   0.994  1.027  0.9864  0.9659
  0.0186    493   0.994      0   0.000    493   0.994  1.014  0.9864  0.9669
  0.0210    471   0.994      0   0.000    471   0.994  1.003  0.9862  0.9628
  0.0235    486   0.993      0   0.000    486   0.993  0.980  0.9838  0.9643
  0.0259    511   0.993      0   0.000    511   0.993  0.955  0.9824  0.9576
  0.0284    582   0.993      0   0.000    582   0.993  0.937  0.9816  0.9572
  0.0308    543   0.993      0   0.000    543   0.993  0.934  0.9833  0.9621
  0.0333    616   0.993      0   0.000    616   0.993  0.947  0.9834  0.9626
  0.0358    585   0.993      0   0.000    585   0.993  0.960  0.9854  0.9636
  0.0382    636   0.994      0   0.000    636   0.994  0.968  0.9861  0.9657
  0.0407    699   0.994      0   0.000    699   0.994  0.983  0.9856  0.9633
  0.0431    658   0.993      0   0.000    658   0.993  1.008  0.9836  0.9582
  0.0456    663   0.993      0   0.000    663   0.993  1.018  0.9791  0.9497
  0.0480    768   0.992      0   0.000    768   0.992  1.046  0.9726  0.9284
 $$
Resolution limits                    =     75.000     4.506
Number of used reflections           =       9671
Percentage observed                  =   100.0000
Percentage of free reflections       =     0.0000
Overall R factor                     =     0.1089
Average Fourier shell correlation    =     0.9843
Overall weighted R factor            =     0.1089
Overall weighted R2 factor           =     0.0908
Average correlation coefficient      =     0.9617
Overall correlation coefficient      =     0.9936
Cruickshanks DPI for coordinate error=     0.3617
Overall figure of merit              =     0.9935
ML based su of positional parameters =     0.1840
ML based su of thermal parameters    =    15.0064
-----------------------------------------------------------------------------
 Trying gamma equal   8.6577266E-02
 Gamma decreased to   7.7465698E-02
 fvalues   -354929.2       52354.92      -4833523.      -4628766.    

    ****                         Bond distance outliers                         ****

Bond distance deviations from the ideal >10.000Sigma will be monitored

A     58 LEU CG  . - A     58 LEU CD2 . mod.= 1.846 id.= 1.521 dev= -0.325 sig.= 0.015
A     89 THR CB  . - A     89 THR OG1 . mod.= 1.545 id.= 1.428 dev= -0.117 sig.= 0.010
A    160 GLN CD  . - A    160 GLN NE2 . mod.= 1.196 id.= 1.323 dev=  0.127 sig.= 0.011
A    179 ILE CG1 . - A    179 ILE CD1 . mod.= 1.719 id.= 1.511 dev= -0.208 sig.= 0.020
A    206 ARG CZ  . - A    206 ARG NH1 . mod.= 1.430 id.= 1.322 dev= -0.108 sig.= 0.010
A    214 GLY C   . - A    214 GLY O   . mod.= 1.694 id.= 1.231 dev= -0.463 sig.= 0.020
A    214 GLY C   . - A    214 GLY OXT . mod.= 1.662 id.= 1.231 dev= -0.431 sig.= 0.020

    ****                         Torsion angle outliers                         ****

Torsion angle deviations from the ideal >10.000Sigma will be monitored

A    112 PRO CA    - A    113 ASP CA    mod.= -90.21 id.=   0.00 per.= 1 dev=  90.21 sig.=   5.00
A    173 GLN CA    - A    174 MET CA    mod.= 145.16 id.=   0.00 per.= 1 dev=-145.16 sig.=   5.00
A    209 LEU CA    - A    210 GLU CA    mod.=  87.81 id.=   0.00 per.= 1 dev= -87.81 sig.=   5.00

    ****                         Chiral volume outliers                         ****

Chiral volume deviations from the ideal >10.000Sigma will be monitored

A      4 ILE CA    mod.=  -1.44 id.=   2.60 dev=  4.043 sig.=  0.200
A     92 GLN CA    mod.=  -0.01 id.=   2.55 dev=  2.555 sig.=  0.200
A    174 MET CA    mod.=   0.09 id.=   2.58 dev=  2.489 sig.=  0.200
A    203 ALA CA    mod.=  -0.73 id.=   2.50 dev=  3.225 sig.=  0.200
A    210 GLU CA    mod.=  -1.41 id.=   2.54 dev=  3.948 sig.=  0.200

    ****                Large deviation of atoms from planarity                 ****

Deviations from the planarity >10.000Sigma will be monitored
Atom: A    181 TYR C     deviation=  -0.24 sigma.=   0.02
Atom: A    206 ARG CZ    deviation=  -0.30 sigma.=   0.02

    ****                              VDW outliers                              ****

VDW deviations from the ideal >10.000Sigma or dist <  1.000 will be monitored

A      9 PRO C   . - A     10 GLY N   . mod.= 1.169 id.= 3.350 dev= -2.18 sig.= 0.20 sym.=  1  0  0  0 ncs  -1 type =  1
A      9 PRO C   . - A     10 GLY N   . mod.= 1.169 id.= 3.350 dev= -2.18 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1
A     79 ASN C   . - A     80 GLY N   . mod.= 1.290 id.= 3.350 dev= -2.06 sig.= 0.20 sym.=  1  0  0  0 ncs  -1 type =  1
A     79 ASN C   . - A     80 GLY N   . mod.= 1.290 id.= 3.350 dev= -2.06 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1
A    116 ILE C   . - A    117 VAL N   . mod.= 1.243 id.= 3.350 dev= -2.11 sig.= 0.20 sym.=  1  0  0  0 ncs  -1 type =  1
A    116 ILE C   . - A    117 VAL N   . mod.= 1.243 id.= 3.350 dev= -2.11 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1
A    122 GLY C   . - A    123 ARG N   . mod.= 1.245 id.= 3.350 dev= -2.11 sig.= 0.20 sym.=  1  0  0  0 ncs  -1 type =  1
A    122 GLY C   . - A    123 ARG N   . mod.= 1.245 id.= 3.350 dev= -2.11 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1
A    184 LYS C   . - A    185 GLU N   . mod.= 1.167 id.= 3.350 dev= -2.18 sig.= 0.20 sym.=  1  0  0  0 ncs  -1 type =  1
A    184 LYS C   . - A    185 GLU N   . mod.= 1.167 id.= 3.350 dev= -2.18 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 LABOUT FP=FP SIGFP=SIGFP FC=FC PHIC=PHIC FC_ALL=FC_ALL PHIC_ALL=PHIC_ALL FWT=FW
 T PHWT=PHWT DELFWT=DELFWT PHDELWT=PHDELWT FOM=FOM PHCOMB=PHCOMB FC_ALL_LS=FC_AL
 L_LS PHIC_ALL_LS=PHIC_ALL_LS

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: HKLOUT 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  1615     0.041     0.012
Bond angles  : refined atoms                   2067     5.904     1.658
Torsion angles, period  1. refined              148    21.292     5.000
Torsion angles, period  2. refined               88    34.484    22.386
Torsion angles, period  3. refined              313    25.359    15.000
Torsion angles, period  4. refined               13    22.270    15.000
Chiral centres: refined atoms                   219     0.580     0.200
Planar groups: refined atoms                   1007     0.031     0.020
VDW repulsions: refined_atoms                  2338     0.642     0.200
VDW; torsion: refined_atoms                    1822     0.392     0.200
HBOND: refined_atoms                            262     0.443     0.200
M. chain bond B values: refined atoms           790    10.963     7.630
M. chain angle B values: refined atoms          872    15.336    11.473
S. chain bond B values: refined atoms           825    11.681     8.132
S. chain angle B values: refined atoms         1195    17.175    12.049
Long range B values: refined atoms             2669    19.511   106.340
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     2.9112, B  =    7.4890
Overall anisotropic scale factors
   B11 =  -0.10 B22 =  -1.21 B33 =   1.31 B12 =   0.19 B13 =   0.45 B23 =  -0.14
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle    4. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    4. M(Rfactor) v. resln :N:1,6,7:
:Cycle    4. M(Fobs) and M(Fc) v. resln :N:1,4,5:
:Cycle    4. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used $$
$$
 0.001     125 100.00   474.9   486.5  0.04  0.04
 0.004     184 100.00   181.5   179.6  0.05  0.05
 0.006     285 100.00   145.0   140.2  0.07  0.07
 0.009     301 100.00   122.9   118.3  0.09  0.09
 0.011     351 100.00    97.8    94.9  0.08  0.08
 0.014     361 100.00    85.6    83.8  0.08  0.08
 0.016     384 100.00    75.0    72.8  0.10  0.10
 0.019     493 100.00    67.4    66.3  0.12  0.12
 0.021     471 100.00    63.8    62.6  0.14  0.14
 0.023     486 100.00    57.1    57.2  0.14  0.14
 0.026     511 100.00    54.8    55.6  0.14  0.14
 0.028     582 100.00    52.2    53.0  0.15  0.15
 0.031     543 100.00    52.8    54.5  0.15  0.15
 0.033     616 100.00    53.9    55.4  0.15  0.15
 0.036     589 100.00    54.7    55.9  0.15  0.15
 0.038     636 100.00    55.7    56.7  0.15  0.15
 0.041     699 100.00    54.4    54.1  0.14  0.14
 0.043     658 100.00    55.5    54.5  0.14  0.14
 0.046     663 100.00    54.8    52.8  0.13  0.13
 0.048     749 100.00    54.3    51.0  0.14  0.14
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle    4. FSC and  Fom(<cos(DelPhi)>-acentric, centric, overall v resln:
 $GRAPHS:Cycle    4. M(Fom) v. resln :N:1,3,5,7,8,9,10:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCwork CorrFofcWork$$
 $$
  0.0014    125   0.998      0   0.000    125   0.998  0.991  0.9996  0.9997
  0.0039    184   0.997      0   0.000    184   0.997  1.011  0.9971  0.9933
  0.0063    285   0.996      0   0.000    285   0.996  1.029  0.9955  0.9906
  0.0088    301   0.996      0   0.000    301   0.996  1.029  0.9934  0.9831
  0.0112    339   0.995      0   0.000    339   0.995  1.019  0.9938  0.9860
  0.0137    361   0.995      0   0.000    361   0.995  1.013  0.9931  0.9832
  0.0161    384   0.995      0   0.000    384   0.995  1.007  0.9904  0.9762
  0.0186    493   0.994      0   0.000    493   0.994  1.003  0.9852  0.9628
  0.0210    471   0.993      0   0.000    471   0.993  0.994  0.9814  0.9479
  0.0235    486   0.993      0   0.000    486   0.993  0.978  0.9801  0.9508
  0.0259    511   0.993      0   0.000    511   0.993  0.964  0.9803  0.9470
  0.0284    582   0.993      0   0.000    582   0.993  0.954  0.9786  0.9486
  0.0308    543   0.993      0   0.000    543   0.993  0.947  0.9783  0.9451
  0.0333    616   0.993      0   0.000    616   0.993  0.947  0.9787  0.9470
  0.0358    585   0.993      0   0.000    585   0.993  0.950  0.9789  0.9436
  0.0382    636   0.993      0   0.000    636   0.993  0.960  0.9776  0.9382
  0.0407    699   0.993      0   0.000    699   0.993  0.972  0.9776  0.9417
  0.0431    658   0.993      0   0.000    658   0.993  0.994  0.9782  0.9434
  0.0456    663   0.993      0   0.000    663   0.993  1.018  0.9797  0.9486
  0.0480    768   0.993      0   0.000    768   0.993  1.038  0.9779  0.9444
 $$
Resolution limits                    =     75.000     4.506
Number of used reflections           =       9671
Percentage observed                  =   100.0000
Percentage of free reflections       =     0.0000
Overall R factor                     =     0.1123
Average Fourier shell correlation    =     0.9822
Overall weighted R factor            =     0.1123
Overall weighted R2 factor           =     0.0904
Average correlation coefficient      =     0.9544
Overall correlation coefficient      =     0.9935
Cruickshanks DPI for coordinate error=     0.3732
Overall figure of merit              =     0.9934
ML based su of positional parameters =     0.1840
ML based su of thermal parameters    =    15.0064
-----------------------------------------------------------------------------
  Time in seconds: CPU =         2.12
             Elapsed =           0.00

    ****           Things for loggraph, R factor and others vs cycle            ****


$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS:<Rfactor> vs cycle :N:1,2,3:
:FOM vs cycle :N:1,4:
:-LL vs cycle :N:1,5:
:-LLfree vs cycle :N:1,6:
:Geometry vs cycle:N:1,7,8,9,10,11:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.2599   0.0      0.990     -338343.       0.0   0.4113 35.901  24.414 15.421   2.033
       1   0.1788   0.0      0.991     -345798.       0.0   0.0987  7.739  10.887  6.751   1.063
       2   0.1089   0.0      0.993     -354929.       0.0   0.0484  3.603   6.343  3.721   0.718
       3   0.1123   0.0      0.993     -354235.       0.0   0.0407  2.931   5.904  3.438   0.580
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.2599   0.1123
     Rms BondLength    0.4113   0.0407
      Rms BondAngle   24.4140   5.9036
     Rms ChirVolume    2.0330   0.5795
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created
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 Refmac:  End of Refmac_5.8.0238  
Times: User:       6.9s System:    0.6s Elapsed:     0:09  
</pre>
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CCP-EM process finished Monday, 04. March 2019 01:17pm _________________________
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