## Report for iteration 8
## 
## Created by ARIA 2.2, Mon Jul 23 15:21:30 2007
##
## Author:  
## Date:    Wed Jun 27 10:10:04 2007
## Project: 1nei
## Run:     _ORI_amb_net2
## Path:    /home/Bis/bardiaux/projects/1nei/forPaper/run_ORI_amb_net2
##
## Restraints:
##
## Used during calculation: 1472
## Violated:                0 (0.0)
## Merged:                  0
##
## -----------------------------------------------------------------
##
## Spectrum:                   13C
## Calibration factor:         1.117689e+03
##
## Restraints:
##
## Used during calculation: 1116
## Violated:                0 (0.0%)
##
## Unambiguous restraints: 980
## Violated:               0 (0.0%)
##
## Ambiguous restraints:   136
## Violated:               0 (0.0%)
## Contribution histogram: 2:    120
##                         3:    16
##                         4:    0
##                         5:    0
##                         6-10: 0
##                         >10:  0
## -----------------------------------------------------------------
##
## Spectrum:                   15N
## Calibration factor:         1.553534e+03
##
## Restraints:
##
## Used during calculation: 356
## Violated:                0 (0.0%)
##
## Unambiguous restraints: 283
## Violated:               0 (0.0%)
##
## Ambiguous restraints:   73
## Violated:               0 (0.0%)
## Contribution histogram: 2:    60
##                         3:    13
##                         4:    0
##                         5:    0
##                         6-10: 0
##                         >10:  0
## -----------------------------------------------------------------
##


## Ensemble RMSD
## All residues
## Backbone (N,CA,C,O) : 1.91 +/- 1.47 A
## Heavy atoms         : 2.24 +/- 1.43 A
##
## Ordered residues : A3:51,A53,A56:57,B3:51,B53,B56:57
## Backbone (N,CA,C,O) : 1.15 +/- 0.93 A
## Heavy atoms         : 1.35 +/- 0.90 A
## -----------------------------------------------------------------
QualityChecks summary:



Temporary directory:
  /Bis/scratch2/bardiaux/TEMP_1288781493.79527120786901

Working directory:
  /Bis/scratch2/bardiaux/nanuc/dimer/run2

The following files have been analysed:
  1nei_35_water.pdb
  1nei_42_water.pdb
  1nei_44_water.pdb
  1nei_5_water.pdb
  1nei_62_water.pdb
  1nei_66_water.pdb
  1nei_68_water.pdb
  1nei_83_water.pdb
  1nei_85_water.pdb
  1nei_86_water.pdb


                                                       value     error       min       max
PROCHECK:
most favoured regions                                   91.1      1.62      88.7      93.4
allowed regions                                          8.2      2.24       5.7      11.3
generously allowed regions                              0.76     0.981         0       1.9
disallowed regions                                         0         0         0         0
labelled residues (all Ramachandrans)                    5.8      1.99         4        10
labelled residues (Chi1-chi2 plots)                      1.3      1.49         0         4
bad contacts                                             0.4     0.843         0         2
G-factor dihedrals                                    -0.089    0.0415     -0.16     -0.02
G-factor covalent                                       0.63   0.00667      0.62      0.64
G-factor overall                                       0.198    0.0278      0.15      0.24

WHATCHECK:
1st generation packing quality Z-score (QUACHK)       -0.276     0.272    -0.639     0.224
2nd generation packing quality Z-score (NQACHK)        -1.85     0.224     -2.29      -1.4
Ramachandran plot appearance Z-score (RAMCHK)           -1.6     0.536     -2.41    -0.878
Chi-1 chi-2 rotamer normality Z-score (C12CHK)         -3.17     0.593     -4.11     -2.56
Backbone conformation Z-score (BBCCHK)                 -1.72     0.487     -2.47     -1.06
Bond lengths RMS Z-score (BNDCHK)                      0.285    0.0108     0.263     0.296
Bond angles RMS Z-score (ANGCHK)                       0.403    0.0123     0.385     0.425
Omega angle restraints RMS Z-score (OMECHK)            0.115   0.00864     0.102     0.129
Side chain planarity RMS Z-score (PLNCHK)              0.379    0.0709      0.26     0.531
Improper dihedral distribution RMS Z-score (HNDCHK)    0.426    0.0346     0.392     0.488
Inside/outside distribution RMS Z-score (INOCHK)        1.07    0.0252      1.03      1.11
Inter-atomic bumps (BMPCHK)                              3.4      3.27         0         8
Unsatisfied hydrogen donors (BH2CHK)                     8.2      3.71         2        14
Unsatisfied hydrogen acceptors (BA2CHK)                    1      1.05         0         2

MOLPROBITY:
Clashscore                                                11      1.19      8.86      12.2
Clashscore percentile                                   67.3      5.52        62        78
Clashscore Z-score                                     0.452     0.161     0.294     0.749



