NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
374711 |
1eiw   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1eiw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_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 16
_Stereo_assign_list.Total_e_low_states 0.012
_Stereo_assign_list.Total_e_high_states 2.004
_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 7 LEU QD 6 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.105 0 0
1 12 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 14 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 17 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 3 no 6.3 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 21 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 24 LEU QD 2 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.154 0 0
1 28 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 TRP QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 36 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 44 VAL QG 4 no 100.0 99.8 0.687 0.689 0.002 8 2 no 0.124 0 0
1 45 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 52 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 60 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 62 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 1 no 100.0 99.9 1.304 1.306 0.001 14 0 no 0.136 0 0
1 75 PRO QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QB 18 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.102 0 0
1 82 PRO QD 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 GLU QB 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 VAL QG 17 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.085 0 0
1 94 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 97 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LEU QD 5 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.097 0 0
stop_
save_
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