## Report for iteration 8
## 
## Created by ARIA 2.2, Fri Jul 20 18:39:28 2007
##
## Author:  
## Date:    Wed Jun 27 10:10:04 2007
## Project: 1nei
## Run:     _ORI_amb_net
## Path:    /home/Bis/bardiaux/projects/1nei/forPaper/run_ORI_amb_net
##
## Restraints:
##
## Used during calculation: 1466
## Violated:                1 (0.1)
## Merged:                  0
##
## -----------------------------------------------------------------
##
## Spectrum:                   13C
## Calibration factor:         1.245723e+03
##
## Restraints:
##
## Used during calculation: 1111
## Violated:                1 (0.1%)
##
## Unambiguous restraints: 983
## Violated:               1 (0.1%)
##
## Ambiguous restraints:   128
## Violated:               0 (0.0%)
## Contribution histogram: 2:    116
##                         3:    12
##                         4:    0
##                         5:    0
##                         6-10: 0
##                         >10:  0
## -----------------------------------------------------------------
##
## Spectrum:                   15N
## Calibration factor:         1.651870e+03
##
## Restraints:
##
## Used during calculation: 355
## Violated:                0 (0.0%)
##
## Unambiguous restraints: 286
## Violated:               0 (0.0%)
##
## Ambiguous restraints:   69
## Violated:               0 (0.0%)
## Contribution histogram: 2:    61
##                         3:    8
##                         4:    0
##                         5:    0
##                         6-10: 0
##                         >10:  0
## -----------------------------------------------------------------
##


## Ensemble RMSD
## All residues
## Backbone (N,CA,C,O) : 1.67 +/- 0.95 A
## Heavy atoms         : 2.06 +/- 0.96 A
##
## Ordered residues : A3:51,A53,A56:57,B3:51,B53,B56:57
## Backbone (N,CA,C,O) : 0.96 +/- 0.52 A
## Heavy atoms         : 1.19 +/- 0.46 A
## -----------------------------------------------------------------
QualityChecks summary:



Temporary directory:
  /Bis/scratch2/bardiaux/TEMP_1288781057.06461473642865

Working directory:
  /Bis/scratch2/bardiaux/nanuc/dimer/run1

The following files have been analysed:
  1nei_19_water.pdb
  1nei_26_water.pdb
  1nei_33_water.pdb
  1nei_36_water.pdb
  1nei_47_water.pdb
  1nei_4_water.pdb
  1nei_58_water.pdb
  1nei_64_water.pdb
  1nei_77_water.pdb
  1nei_91_water.pdb


                                                       value     error       min       max
PROCHECK:
most favoured regions                                   88.2      2.73      84.9      92.5
allowed regions                                         10.8      2.94       6.6      15.1
generously allowed regions                              0.57     0.918         0       1.9
disallowed regions                                      0.38     0.801         0       1.9
labelled residues (all Ramachandrans)                    6.9       1.2         5         8
labelled residues (Chi1-chi2 plots)                      1.1      1.52         0         4
bad contacts                                               0         0         0         0
G-factor dihedrals                                    -0.253    0.0544     -0.33     -0.18
G-factor covalent                                       0.58   0.00667      0.57      0.59
G-factor overall                                       0.078    0.0329      0.03      0.12

WHATCHECK:
1st generation packing quality Z-score (QUACHK)        -1.14     0.251     -1.55    -0.738
2nd generation packing quality Z-score (NQACHK)        -2.52     0.309     -2.93     -2.04
Ramachandran plot appearance Z-score (RAMCHK)          -2.84     0.393     -3.39     -2.12
Chi-1 chi-2 rotamer normality Z-score (C12CHK)         -3.31     0.874     -4.12     -1.49
Backbone conformation Z-score (BBCCHK)                 -3.18     0.812     -4.33     -1.81
Bond lengths RMS Z-score (BNDCHK)                      0.354    0.0102     0.336      0.37
Bond angles RMS Z-score (ANGCHK)                       0.474    0.0105     0.449     0.485
Omega angle restraints RMS Z-score (OMECHK)            0.154    0.0107     0.136     0.167
Side chain planarity RMS Z-score (PLNCHK)               0.38    0.0872     0.275     0.564
Improper dihedral distribution RMS Z-score (HNDCHK)    0.789    0.0268     0.749     0.825
Inside/outside distribution RMS Z-score (INOCHK)        1.04     0.025      1.01      1.07
Inter-atomic bumps (BMPCHK)                             14.3      3.33        10        18
Unsatisfied hydrogen donors (BH2CHK)                    10.1      3.48         4        17
Unsatisfied hydrogen acceptors (BA2CHK)                  0.2     0.632         0         2

MOLPROBITY:
Clashscore                                                15       1.8      12.7      18.3
Clashscore percentile                                   49.9      7.61        37        60
Clashscore Z-score                                   0.00428     0.171    -0.286     0.229



