NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_recoord stage program type subtype subsubtype
469657 1ahl 5 cing recoord 4-filtered-FRED Wattos check stereo assignment distance


data_1ahl


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        42
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.367
    _Stereo_assign_list.Total_e_high_states  5.949
    _Stereo_assign_list.Crit_abs_e_diff      0.100
    _Stereo_assign_list.Crit_rel_e_diff      0.000
    _Stereo_assign_list.Crit_mdls_favor_pct  75.0
    _Stereo_assign_list.Crit_sing_mdl_viol   1.000
    _Stereo_assign_list.Crit_multi_mdl_viol  0.500
    _Stereo_assign_list.Crit_multi_mdl_pct   50.0
    _Stereo_assign_list.Details              
;
Description of the tags in this list:
*  1 * NMR-STAR 3 administrative tag
*  2 * NMR-STAR 3 administrative tag
*  3 * NMR-STAR 3 administrative tag
*  4 * Number of triplets (atom-group pair and pseudo)
*  5 * Number of triplets that were swapped
*  6 * Percentage of triplets that were swapped
*  7 * Number of deassigned triplets
*  8 * Percentage of deassigned triplets
*  9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag

Description of the tags in the table below:
*  1 * Chain identifier (can be absent if none defined)
*  2 * Residue number
*  3 * Residue name
*  4 * Name of pseudoatom representing the triplet
*  5 * Ordinal number of assignment (1 is assigned first)
*  6 * 'yes' if assignment state is swapped with respect to restraint file
*  7 * Percentage of models in which the assignment with the lowest
        overall energy is favoured
*  8 * Percentage of difference between lowest and highest overall energy
        with respect to the highest overall energy
*  9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
        triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
        besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
        before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
        before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;


    loop_
       _Stereo_assign.Entity_assembly_ID
       _Stereo_assign.Comp_index_ID
       _Stereo_assign.Comp_ID
       _Stereo_assign.Pseudo_Atom_ID
       _Stereo_assign.Num
       _Stereo_assign.Swapped
       _Stereo_assign.Models_favoring_pct
       _Stereo_assign.Energy_difference_pct
       _Stereo_assign.Energy_difference
       _Stereo_assign.Energy_high_state
       _Stereo_assign.Energy_low_state
       _Stereo_assign.Constraint_count
       _Stereo_assign.Constraint_ambi_count
       _Stereo_assign.Deassigned
       _Stereo_assign.Violation_max
       _Stereo_assign.Single_mdl_crit_count
       _Stereo_assign.Multi_mdl_crit_count

       1  3 SER QB  5 no 100.0  98.0 0.463 0.472 0.010 11 2 no 0.171 0 0 
       1  4 CYS QB 41 no 100.0   0.0 0.000 0.121 0.121  2 0 no 0.772 0 4 
       1  5 LEU QB 26 no 100.0   0.0 0.000 0.002 0.002  4 0 no 0.126 0 0 
       1  5 LEU QD 14 no 100.0   0.0 0.000 0.000 0.000  6 2 no 0.000 0 0 
       1  6 CYS QB  6 no 100.0  99.9 0.065 0.065 0.000  9 0 no 0.044 0 0 
       1  7 ASP QB 25 no 100.0   0.0 0.000 0.002 0.002  4 0 no 0.109 0 0 
       1  9 ASP QB  8 no 100.0  94.9 0.013 0.013 0.001  8 2 no 0.078 0 0 
       1 11 PRO QB 40 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 12 SER QB 39 no 100.0   0.0 0.000 0.001 0.001  2 0 no 0.060 0 0 
       1 14 ARG QB 38 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 16 ASN QB 13 no 100.0   0.0 0.000 0.002 0.002  6 2 no 0.075 0 0 
       1 16 ASN QD 16 no  35.0  94.9 0.023 0.025 0.001  5 2 no 0.074 0 0 
       1 18 LEU QD 12 no 100.0   0.0 0.000 0.001 0.001  6 2 no 0.086 0 0 
       1 19 SER QB 37 no 100.0   0.0 0.000 0.047 0.047  2 0 no 0.835 0 1 
       1 20 GLY QA 36 no 100.0   0.0 0.000 0.014 0.014  2 0 no 0.143 0 0 
       1 22 LEU QB  9 no 100.0  99.4 0.939 0.945 0.006  7 0 no 0.105 0 0 
       1 24 LEU QB 28 no 100.0  99.0 0.088 0.089 0.001  3 0 no 0.042 0 0 
       1 24 LEU QD 24 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 25 TYR QB  4 no 100.0  95.9 0.353 0.368 0.015 12 2 no 0.141 0 0 
       1 26 PRO QD 27 no 100.0   0.0 0.000 0.000 0.000  4 2 no 0.000 0 0 
       1 27 SER QB 15 no 100.0  92.9 0.028 0.030 0.002  5 0 no 0.058 0 0 
       1 28 GLY QA 35 no 100.0   0.0 0.000 0.004 0.004  2 0 no 0.137 0 0 
       1 29 CYS QB 23 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 30 PRO QD 22 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 30 PRO QG  1 no 100.0   0.0 0.000 0.002 0.002 14 0 no 0.061 0 0 
       1 32 GLY QA 21 no 100.0   0.0 0.000 0.001 0.001  4 0 no 0.052 0 0 
       1 33 TRP QB  3 no 100.0 100.0 2.668 2.669 0.001 12 0 no 0.060 0 0 
       1 34 HIS QB 20 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.034 0 0 
       1 35 ASN QB 34 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 35 ASN QD 33 no   5.0  98.3 0.005 0.005 0.000  2 0 no 0.031 0 0 
       1 37 LYS QB  2 no 100.0  99.3 0.701 0.705 0.005 13 2 no 0.090 0 0 
       1 39 HIS QB 19 no 100.0   0.0 0.000 0.001 0.001  4 0 no 0.068 0 0 
       1 40 GLY QA 18 no 100.0   0.0 0.000 0.002 0.002  4 0 no 0.097 0 0 
       1 41 PRO QB 32 no 100.0   0.0 0.000 0.013 0.013  2 0 no 0.493 0 0 
       1 41 PRO QD 31 no 100.0   0.0 0.000 0.098 0.098  2 0 no 0.967 0 3 
       1 44 GLY QA 17 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.035 0 0 
       1 45 TRP QB 11 no 100.0 100.0 0.226 0.226 0.000  6 0 no 0.000 0 0 
       1 46 CYS QB  7 no  65.0  74.0 0.009 0.013 0.003  8 2 no 0.090 0 0 
       1 48 LYS QB 10 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.014 0 0 
       1 49 GLN QB 42 no 100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
       1 49 GLN QE 30 no 100.0 100.0 0.000 0.000 0.000  2 0 no 0.035 0 0 
       1 49 GLN QG 29 no 100.0   0.0 0.000 0.013 0.013  2 0 no 0.136 0 0 
    stop_

save_



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