NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
374147 |
1e8q   |
3322 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e8q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_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 5
_Stereo_assign_list.Total_e_low_states 0.712
_Stereo_assign_list.Total_e_high_states 36.125
_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 CYS QB 15 no 100.0 99.1 1.950 1.968 0.018 12 0 no 0.162 0 0
1 4 TRP QB 10 no 100.0 97.1 2.361 2.432 0.070 14 0 no 0.183 0 0
1 6 GLN QB 21 no 100.0 92.2 0.696 0.755 0.059 7 0 no 0.245 0 0
1 8 GLN QB 14 no 100.0 96.0 0.019 0.020 0.001 12 0 no 0.037 0 0
1 10 TYR QB 7 no 100.0 96.2 0.374 0.389 0.015 16 0 no 0.120 0 0
1 11 ASN QB 22 no 100.0 99.6 0.523 0.525 0.002 6 0 no 0.077 0 0
1 12 CYS QB 13 no 100.0 99.1 0.117 0.118 0.001 12 0 no 0.042 0 0
1 13 CYS QB 6 no 100.0 86.9 0.744 0.856 0.112 16 0 no 0.336 0 0
1 15 ASN QB 20 no 80.0 100.0 0.005 0.005 0.000 10 0 no 0.000 0 0
1 21 VAL QG 2 no 100.0 99.0 7.205 7.278 0.074 38 4 no 0.179 0 0
1 22 GLU QB 11 no 100.0 99.9 1.702 1.704 0.001 14 4 no 0.041 0 0
1 23 TYR QB 8 no 100.0 99.6 0.009 0.009 0.000 15 0 no 0.009 0 0
1 25 ASP QB 19 no 100.0 97.9 0.036 0.037 0.001 10 0 no 0.032 0 0
1 27 SER QB 12 no 100.0 98.6 0.427 0.433 0.006 13 0 no 0.075 0 0
1 29 GLN QB 3 no 100.0 92.9 0.117 0.126 0.009 26 4 no 0.084 0 0
1 30 TRP QB 4 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 32 VAL QG 1 no 100.0 99.6 16.592 16.655 0.063 43 4 no 0.212 0 0
1 36 GLN QB 23 no 100.0 98.8 0.685 0.693 0.008 5 0 no 0.095 0 0
1 37 TRP QB 5 no 100.0 63.2 0.344 0.545 0.201 18 0 no 0.410 0 0
1 38 CYS QB 18 no 100.0 99.4 0.860 0.865 0.005 10 0 no 0.080 0 0
1 41 ASP QB 9 no 100.0 100.0 0.354 0.354 0.000 14 0 no 0.000 0 0
1 42 TYR QB 17 no 100.0 78.8 0.241 0.306 0.065 10 0 no 0.249 0 0
1 44 TYR QB 16 no 100.0 98.7 0.053 0.053 0.001 10 0 no 0.029 0 0
stop_
save_
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