NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype subsubtype
487008 1amb cing 4-filtered-FRED Wattos check violation dihedral angle


data_1amb


save_dihedral_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              29
    _TA_constraint_stats_list.Viol_count                    29
    _TA_constraint_stats_list.Viol_total                    3718.32
    _TA_constraint_stats_list.Viol_max                      168.02
    _TA_constraint_stats_list.Viol_rms                      14.45
    _TA_constraint_stats_list.Viol_average_all_restraints   128.22
    _TA_constraint_stats_list.Viol_average_violations_only  128.22
    _TA_constraint_stats_list.Cutoff_violation_report       5.00
    _TA_constraint_stats_list.Details                       
;
Description of the tags in this list:
*  1 * Administrative tag
*  2 * ID of the restraint list.                                                                 
*  3 * Number of restraints in list.                                                             
*  4 * Number of violated restraints (each model violation is used).                             
*  5 * Sum of violations in degrees.                                                             
*  6 * Maximum violation of a restraint without averaging in any way.                            
*  7 * Rms of violations over all restraints.                                                    
*  8 *  Average violation over all restraints.                                                   
*  9 *  Average violation over violated restraints.                                              
            This violation is averaged over only those models in which the restraint is violated.
            Threshold for reporting violations (degrees) in the last columns of the next table.     
*  10 * This tag.                                                                                

Description of the tags in the per restraint table below:
*  1 * Restraint ID within restraint list.                             
*  2 * Torsion angle name where available.                             
*  3 *     First atom's:                                               
*  4 * Chain identifier (can be absent if none defined)                
*  5 * Residue number                                                  
*  6 * Residue name                                                    
*  7 * Name of (pseudo-)atom                                           
*  8 *  Second thru fourth atom's identifiers occupy columns 7 thru 18.
*  19 * Lower bound (degrees)                                               
*  20 * Upper bound (degrees)                                               
*  21 * Average angle in ensemble of models                                 
*  22 * Minimum angle in ensemble of models (counter clockwise from range)  
*  23 * Maximum angle in ensemble of models         (clockwise from range)  
*  24 * Maximum violation (without any averaging)                           
*  25 * Model number with the maximum violation                             
*  26 * Number of models with a violation above cutoff                      
*  27 * List of models with a violation above cutoff. See description above.
*  28 * Administrative tag                                                  
*  29 * Administrative tag                                                  

;


    loop_
       _TA_constraint_stats.Restraint_ID
       _TA_constraint_stats.Torsion_angle_name
       _TA_constraint_stats.Entity_assembly_ID_1
       _TA_constraint_stats.Comp_index_ID_1
       _TA_constraint_stats.Comp_ID_1
       _TA_constraint_stats.Atom_ID_1
       _TA_constraint_stats.Entity_assembly_ID_2
       _TA_constraint_stats.Comp_index_ID_2
       _TA_constraint_stats.Comp_ID_2
       _TA_constraint_stats.Atom_ID_2
       _TA_constraint_stats.Entity_assembly_ID_3
       _TA_constraint_stats.Comp_index_ID_3
       _TA_constraint_stats.Comp_ID_3
       _TA_constraint_stats.Atom_ID_3
       _TA_constraint_stats.Entity_assembly_ID_4
       _TA_constraint_stats.Comp_index_ID_4
       _TA_constraint_stats.Comp_ID_4
       _TA_constraint_stats.Atom_ID_4
       _TA_constraint_stats.Angle_lower_bound_val
       _TA_constraint_stats.Angle_upper_bound_val
       _TA_constraint_stats.Angle_average
       _TA_constraint_stats.Angle_minimum
       _TA_constraint_stats.Angle_maximum
       _TA_constraint_stats.Max_violation
       _TA_constraint_stats.Max_violation_model_number
       _TA_constraint_stats.Over_cutoff_violation_count
       _TA_constraint_stats.Over_cutoff_violation_per_model

        1 . 1  2 ALA H 1  2 ALA N 1  2 ALA CA 1  2 ALA HA  0.00 0.00 -120.09 -120.09 -120.09 120.09 1 1 [+] 
        2 . 1  3 GLU H 1  3 GLU N 1  3 GLU CA 1  3 GLU HA  0.00 0.00 -113.10 -113.10 -113.10 113.10 1 1 [+] 
        3 . 1  4 PHE H 1  4 PHE N 1  4 PHE CA 1  4 PHE HA  0.00 0.00 -120.86 -120.86 -120.86 120.86 1 1 [+] 
        4 . 1  5 ARG H 1  5 ARG N 1  5 ARG CA 1  5 ARG HA  0.00 0.00 -129.13 -129.13 -129.13 129.13 1 1 [+] 
        5 . 1  6 HIS H 1  6 HIS N 1  6 HIS CA 1  6 HIS HA  0.00 0.00 -137.40 -137.40 -137.40 137.40 1 1 [+] 
        6 . 1  7 ASP H 1  7 ASP N 1  7 ASP CA 1  7 ASP HA  0.00 0.00 -115.94 -115.94 -115.94 115.94 1 1 [+] 
        7 . 1  8 SER H 1  8 SER N 1  8 SER CA 1  8 SER HA  0.00 0.00 -114.93 -114.93 -114.93 114.93 1 1 [+] 
        8 . 1 10 TYR H 1 10 TYR N 1 10 TYR CA 1 10 TYR HA  0.00 0.00 -131.16 -131.16 -131.16 131.16 1 1 [+] 
        9 . 1 11 GLU H 1 11 GLU N 1 11 GLU CA 1 11 GLU HA  0.00 0.00 -133.46 -133.46 -133.46 133.46 1 1 [+] 
       10 . 1 12 VAL H 1 12 VAL N 1 12 VAL CA 1 12 VAL HA  0.00 0.00 -121.61 -121.61 -121.61 121.61 1 1 [+] 
       11 . 1 13 HIS H 1 13 HIS N 1 13 HIS CA 1 13 HIS HA  0.00 0.00 -118.06 -118.06 -118.06 118.06 1 1 [+] 
       12 . 1 14 HIS H 1 14 HIS N 1 14 HIS CA 1 14 HIS HA  0.00 0.00 -112.53 -112.53 -112.53 112.53 1 1 [+] 
       13 . 1 15 GLN H 1 15 GLN N 1 15 GLN CA 1 15 GLN HA  0.00 0.00 -123.60 -123.60 -123.60 123.60 1 1 [+] 
       14 . 1 16 LYS H 1 16 LYS N 1 16 LYS CA 1 16 LYS HA  0.00 0.00 -123.63 -123.63 -123.63 123.63 1 1 [+] 
       15 . 1 17 LEU H 1 17 LEU N 1 17 LEU CA 1 17 LEU HA  0.00 0.00 -123.36 -123.36 -123.36 123.36 1 1 [+] 
       16 . 1 18 VAL H 1 18 VAL N 1 18 VAL CA 1 18 VAL HA  0.00 0.00 -138.87 -138.87 -138.87 138.87 1 1 [+] 
       17 . 1 19 PHE H 1 19 PHE N 1 19 PHE CA 1 19 PHE HA  0.00 0.00 -132.99 -132.99 -132.99 132.99 1 1 [+] 
       18 . 1 20 PHE H 1 20 PHE N 1 20 PHE CA 1 20 PHE HA  0.00 0.00 -134.92 -134.92 -134.92 134.92 1 1 [+] 
       19 . 1 21 ALA H 1 21 ALA N 1 21 ALA CA 1 21 ALA HA  0.00 0.00 -131.36 -131.36 -131.36 131.36 1 1 [+] 
       20 . 1 22 GLU H 1 22 GLU N 1 22 GLU CA 1 22 GLU HA  0.00 0.00 -137.10 -137.10 -137.10 137.10 1 1 [+] 
       21 . 1 23 ASP H 1 23 ASP N 1 23 ASP CA 1 23 ASP HA  0.00 0.00 -142.30 -142.30 -142.30 142.30 1 1 [+] 
       22 . 1 24 VAL H 1 24 VAL N 1 24 VAL CA 1 24 VAL HA  0.00 0.00 -112.66 -112.66 -112.66 112.66 1 1 [+] 
       23 . 1 26 SER H 1 26 SER N 1 26 SER CA 1 26 SER HA  0.00 0.00 -105.01 -105.01 -105.01 105.01 1 1 [+] 
       24 . 1 27 ASN H 1 27 ASN N 1 27 ASN CA 1 27 ASN HA  0.00 0.00 -168.02 -168.02 -168.02 168.02 1 1 [+] 
       25 . 1 28 LYS H 1 28 LYS N 1 28 LYS CA 1 28 LYS HA  0.00 0.00 -167.96 -167.96 -167.96 167.96 1 1 [+] 
       26 . 1  2 ALA H 1  2 ALA N 1  2 ALA CA 1  2 ALA HA  0.00 1.00 -120.09 -120.09 -120.09 120.09 1 1 [+] 
       27 . 1  5 ARG H 1  5 ARG N 1  5 ARG CA 1  5 ARG HA  0.00 1.00 -129.13 -129.13 -129.13 129.13 1 1 [+] 
       28 . 1  9 GLY H 1  9 GLY N 1  9 GLY CA 1  9 GLY HA2 0.00 0.00 -129.47 -129.47 -129.47 129.47 1 1 [+] 
       29 . 1 25 GLY H 1 25 GLY N 1 25 GLY CA 1 25 GLY HA2 0.00 0.00 -129.57 -129.57 -129.57 129.57 1 1 [+] 
    stop_

save_


save_dihedral_constraint_statistics_2
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              2
    _TA_constraint_stats_list.Viol_count                    2
    _TA_constraint_stats_list.Viol_total                    328.44
    _TA_constraint_stats_list.Viol_max                      171.18
    _TA_constraint_stats_list.Viol_rms                      12.34
    _TA_constraint_stats_list.Viol_average_all_restraints   164.22
    _TA_constraint_stats_list.Viol_average_violations_only  164.22
    _TA_constraint_stats_list.Cutoff_violation_report       5.00
    _TA_constraint_stats_list.Details                       .

    loop_
       _TA_constraint_stats.Restraint_ID
       _TA_constraint_stats.Torsion_angle_name
       _TA_constraint_stats.Entity_assembly_ID_1
       _TA_constraint_stats.Comp_index_ID_1
       _TA_constraint_stats.Comp_ID_1
       _TA_constraint_stats.Atom_ID_1
       _TA_constraint_stats.Entity_assembly_ID_2
       _TA_constraint_stats.Comp_index_ID_2
       _TA_constraint_stats.Comp_ID_2
       _TA_constraint_stats.Atom_ID_2
       _TA_constraint_stats.Entity_assembly_ID_3
       _TA_constraint_stats.Comp_index_ID_3
       _TA_constraint_stats.Comp_ID_3
       _TA_constraint_stats.Atom_ID_3
       _TA_constraint_stats.Entity_assembly_ID_4
       _TA_constraint_stats.Comp_index_ID_4
       _TA_constraint_stats.Comp_ID_4
       _TA_constraint_stats.Atom_ID_4
       _TA_constraint_stats.Angle_lower_bound_val
       _TA_constraint_stats.Angle_upper_bound_val
       _TA_constraint_stats.Angle_average
       _TA_constraint_stats.Angle_minimum
       _TA_constraint_stats.Angle_maximum
       _TA_constraint_stats.Max_violation
       _TA_constraint_stats.Max_violation_model_number
       _TA_constraint_stats.Over_cutoff_violation_count
       _TA_constraint_stats.Over_cutoff_violation_per_model

       1 . 1 12 VAL HA 1 12 VAL CA 1 12 VAL CB 1 12 VAL HB 0.00 0.00  157.26  157.26  157.26 157.26 1 1 [+] 
       2 . 1 24 VAL HA 1 24 VAL CA 1 24 VAL CB 1 24 VAL HB 0.00 0.00 -171.18 -171.18 -171.18 171.18 1 1 [+] 
    stop_

save_



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