NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
565912 |
2lw7   |
18612 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lw7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_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 0.010
_Stereo_assign_list.Total_e_high_states 2.867
_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 6 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 9 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 17 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 20 LEU QD 6 no 25.0 100.0 0.007 0.007 0.000 12 0 no 0.000 0 0
1 24 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 29 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.003 0 0
1 30 ILE QG 1 no 55.0 99.7 1.372 1.376 0.004 27 0 no 0.124 0 0
1 34 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.013 0 0
1 37 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 41 LYS QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 44 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 54 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ILE QG 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.004 0 0
1 72 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 73 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 74 VAL QG 20 no 95.0 39.1 0.000 0.001 0.001 6 0 no 0.144 0 0
1 86 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 89 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 97 ILE QG 2 no 100.0 0.0 0.000 0.003 0.003 21 0 no 0.086 0 0
1 98 LYS QD 28 no 90.0 99.9 1.103 1.104 0.001 4 0 no 0.098 0 0
1 101 LEU QD 27 no 65.0 100.0 0.032 0.032 0.000 4 0 no 0.000 0 0
1 102 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 113 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 VAL QG 23 no 15.0 100.0 0.004 0.004 0.000 5 0 no 0.000 0 0
1 126 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 132 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 VAL QG 4 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.100 0 0
1 137 ILE QG 3 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 139 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 142 VAL QG 10 no 80.0 99.8 0.261 0.262 0.001 9 0 no 0.069 0 0
1 148 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 150 VAL QG 22 no 5.0 73.6 0.000 0.000 0.000 5 0 no 0.027 0 0
1 155 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 162 ARG QD 46 no 45.0 100.0 0.077 0.077 0.000 1 0 no 0.001 0 0
stop_
save_
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